sbuild (Debian sbuild) 0.85.10 (30 May 2024) on carme.larted.org.uk +==============================================================================+ | openbabel 3.1.1+dfsg-10+b1 (amd64) Sat, 03 Aug 2024 10:00:10 +0000 | +==============================================================================+ Package: openbabel Version: 3.1.1+dfsg-10+b1 Source Version: 3.1.1+dfsg-10 Distribution: perl-5.40 Machine Architecture: amd64 Host Architecture: amd64 Build Architecture: amd64 Build Type: any I: NOTICE: Log filtering will replace 'var/run/schroot/mount/perl-5.40-amd64-debomatic-e41c1aec-932c-4dff-bb46-b02c09b153d7' with '<>' +------------------------------------------------------------------------------+ | Chroot Setup Commands | +------------------------------------------------------------------------------+ /usr/share/debomatic/sbuildcommands/chroot-setup-commands/dpkg-speedup openbabel_3.1.1+dfsg-10 perl-5.40 amd64 -------------------------------------------------------------------------------------------------------------- I: Finished running '/usr/share/debomatic/sbuildcommands/chroot-setup-commands/dpkg-speedup openbabel_3.1.1+dfsg-10 perl-5.40 amd64'. Finished processing commands. -------------------------------------------------------------------------------- I: NOTICE: Log filtering will replace 'build/openbabel-4l1Jot/resolver-TKnedM' with '<>' +------------------------------------------------------------------------------+ | Update chroot | +------------------------------------------------------------------------------+ Get:1 file:/srv/reprepro perl-5.40 InRelease [3042 B] Get:2 http://deb.debian.org/debian unstable InRelease [198 kB] Get:1 file:/srv/reprepro perl-5.40 InRelease [3042 B] Get:3 http://deb.debian.org/debian unstable/main amd64 Packages.diff/Index [63.6 kB] Get:4 http://deb.debian.org/debian unstable/main amd64 Packages T-2024-08-03-0808.05-F-2024-08-03-0808.05.pdiff [10.5 kB] Get:4 http://deb.debian.org/debian unstable/main amd64 Packages T-2024-08-03-0808.05-F-2024-08-03-0808.05.pdiff [10.5 kB] Get:5 http://localhost:3142/debian sid InRelease [198 kB] Get:6 http://localhost:3142/debian sid/main Sources.diff/Index [63.6 kB] Get:7 http://localhost:3142/debian sid/main Sources T-2024-08-03-0808.05-F-2024-08-03-0808.05.pdiff [16.0 kB] Get:7 http://localhost:3142/debian sid/main Sources T-2024-08-03-0808.05-F-2024-08-03-0808.05.pdiff [16.0 kB] Fetched 550 kB in 6s (97.6 kB/s) Reading package lists... 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Calculating upgrade... 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. +------------------------------------------------------------------------------+ | Fetch source files | +------------------------------------------------------------------------------+ Local sources ------------- /srv/debomatic/incoming/openbabel_3.1.1+dfsg-10.dsc exists in /srv/debomatic/incoming; copying to chroot I: NOTICE: Log filtering will replace 'build/openbabel-4l1Jot/openbabel-3.1.1+dfsg' with '<>' I: NOTICE: Log filtering will replace 'build/openbabel-4l1Jot' with '<>' +------------------------------------------------------------------------------+ | Install package build dependencies | +------------------------------------------------------------------------------+ Setup apt archive ----------------- Merged Build-Depends: cmake, debhelper-compat (= 13), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.2-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev, build-essential, fakeroot Filtered Build-Depends: cmake, debhelper-compat (= 13), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.2-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev, build-essential, fakeroot dpkg-deb: building package 'sbuild-build-depends-main-dummy' in '/<>/apt_archive/sbuild-build-depends-main-dummy.deb'. Ign:1 copy:/<>/apt_archive ./ InRelease Get:2 copy:/<>/apt_archive ./ Release [609 B] Ign:3 copy:/<>/apt_archive ./ Release.gpg Get:4 copy:/<>/apt_archive ./ Sources [957 B] Get:5 copy:/<>/apt_archive ./ Packages [990 B] Fetched 2556 B in 0s (0 B/s) Reading package lists... Reading package lists... Install main build dependencies (apt-based resolver) ---------------------------------------------------- Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following additional packages will be installed: adwaita-icon-theme at-spi2-common autoconf automake autopoint autotools-dev bsdextrautils cmake cmake-data dbus dbus-bin dbus-daemon dbus-session-bus-common dbus-system-bus-common dbus-user-session dconf-gsettings-backend dconf-service debhelper dh-autoreconf dh-python dh-strip-nondeterminism doxygen dwz fakeroot file fontconfig fontconfig-config fonts-lmodern fonts-urw-base35 gettext gettext-base gfortran-13 gfortran-13-x86-64-linux-gnu ghostscript graphviz groff-base gtk-update-icon-cache hicolor-icon-theme ibverbs-providers icu-devtools intltool-debian libabsl20230802 libamd-comgr2 libamdhip64-5 libann0 libaom3 libapache-pom-java libapparmor1 libarchive-zip-perl libarchive13t64 libatk-bridge2.0-0t64 libatk1.0-0t64 libatspi2.0-0t64 libavahi-client3 libavahi-common-data libavahi-common3 libavif16 libblkid-dev libboost-all-dev libboost-atomic-dev libboost-atomic1.83-dev libboost-atomic1.83.0 libboost-chrono-dev libboost-chrono1.83-dev libboost-chrono1.83.0t64 libboost-container-dev libboost-container1.83-dev libboost-container1.83.0 libboost-context-dev libboost-context1.83-dev libboost-context1.83.0 libboost-coroutine-dev libboost-coroutine1.83-dev libboost-coroutine1.83.0 libboost-date-time-dev libboost-date-time1.83-dev libboost-date-time1.83.0 libboost-dev libboost-exception-dev libboost-exception1.83-dev libboost-fiber-dev libboost-fiber1.83-dev libboost-fiber1.83.0 libboost-filesystem-dev libboost-filesystem1.83-dev libboost-filesystem1.83.0 libboost-graph-dev libboost-graph-parallel-dev libboost-graph-parallel1.83-dev libboost-graph-parallel1.83.0 libboost-graph1.83-dev libboost-graph1.83.0 libboost-iostreams-dev libboost-iostreams1.83-dev libboost-iostreams1.83.0 libboost-json-dev libboost-json1.83-dev libboost-json1.83.0 libboost-locale-dev libboost-locale1.83-dev libboost-locale1.83.0 libboost-log-dev libboost-log1.83-dev libboost-log1.83.0 libboost-math-dev libboost-math1.83-dev libboost-math1.83.0 libboost-mpi-dev libboost-mpi-python-dev libboost-mpi-python1.83-dev libboost-mpi-python1.83.0 libboost-mpi1.83-dev libboost-mpi1.83.0 libboost-nowide-dev libboost-nowide1.83-dev libboost-nowide1.83.0 libboost-numpy-dev libboost-numpy1.83-dev libboost-numpy1.83.0 libboost-program-options-dev libboost-program-options1.83-dev libboost-program-options1.83.0 libboost-python-dev libboost-python1.83-dev libboost-python1.83.0 libboost-random-dev libboost-random1.83-dev libboost-random1.83.0 libboost-regex-dev libboost-regex1.83-dev libboost-regex1.83.0 libboost-serialization-dev libboost-serialization1.83-dev libboost-serialization1.83.0 libboost-stacktrace-dev libboost-stacktrace1.83-dev libboost-stacktrace1.83.0 libboost-system-dev libboost-system1.83-dev libboost-system1.83.0 libboost-test-dev libboost-test1.83-dev libboost-test1.83.0 libboost-thread-dev libboost-thread1.83-dev libboost-thread1.83.0 libboost-timer-dev libboost-timer1.83-dev libboost-timer1.83.0 libboost-tools-dev libboost-type-erasure-dev libboost-type-erasure1.83-dev libboost-type-erasure1.83.0 libboost-url-dev libboost-url1.83-dev libboost-url1.83.0 libboost-wave-dev libboost-wave1.83-dev libboost-wave1.83.0 libboost1.83-dev libboost1.83-tools-dev libbrotli-dev libbrotli1 libbz2-dev libcairo-gobject2 libcairo-script-interpreter2 libcairo2 libcairo2-dev libcbor0.10 libcdt5 libcgraph6 libclang-cpp16t64 libclang1-16t64 libcloudproviders0 libcolord2 libcom-err2 libcommons-logging-java libcommons-parent-java libcoordgen-dev libcoordgen3 libcups2t64 libcurl4t64 libdatrie1 libdav1d7 libdbus-1-3 libdconf1 libde265-0 libdebhelper-perl libdeflate0 libdrm-amdgpu1 libdrm-common libdrm-intel1 libdrm-radeon1 libdrm2 libedit2 libeigen3-dev libelf1t64 libepoxy0 libevent-2.1-7t64 libevent-core-2.1-7t64 libevent-dev libevent-extra-2.1-7t64 libevent-openssl-2.1-7t64 libevent-pthreads-2.1-7t64 libexpat1 libexpat1-dev libfabric1 libfakeroot libffi-dev libfido2-1 libfile-stripnondeterminism-perl libfmt9 libfontbox-java libfontconfig-dev libfontconfig1 libfontenc1 libfreetype-dev libfreetype6 libfribidi0 libgav1-1 libgd3 libgdk-pixbuf-2.0-0 libgdk-pixbuf2.0-common libgfortran-13-dev libgfortran5 libgirepository-2.0-0 libgl-dev libgl1 libgl1-mesa-dri libglapi-mesa libglib2.0-0t64 libglib2.0-bin libglib2.0-data libglib2.0-dev libglib2.0-dev-bin libglu1-mesa libglu1-mesa-dev libglvnd0 libglx-dev libglx-mesa0 libglx0 libgraphite2-3 libgs-common libgs10 libgs10-common libgssapi-krb5-2 libgtk-3-0t64 libgtk-3-common libgts-0.7-5t64 libgvc6 libgvpr2 libharfbuzz0b libheif-plugin-dav1d libheif-plugin-libde265 libheif1 libhsa-runtime64-1 libhsakmt1 libhwloc-dev libhwloc-plugins libhwloc15 libibmad5 libibumad3 libibverbs-dev libibverbs1 libice-dev libice6 libicu-dev libicu72 libidn12 libijs-0.35 libimagequant0 libinchi-dev libinchi1 libjbig0 libjbig2dec0 libjpeg62-turbo libjs-jquery libjs-jquery-ui libjs-sphinxdoc libjs-underscore libjsoncpp25 libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-3 libkrb5support0 liblab-gamut1 liblcms2-2 liblerc4 libllvm16t64 libllvm17t64 libltdl-dev libltdl7 liblzma-dev liblzo2-2 libmaeparser-dev libmaeparser1 libmagic-mgc libmagic1t64 libmount-dev libmpfi0 libmunge2 libnghttp2-14 libnl-3-200 libnl-3-dev libnl-route-3-200 libnl-route-3-dev libnotify4 libnuma-dev libnuma1 libopengl-dev libopengl0 libopenjp2-7 libopenmpi-dev libopenmpi3t64 libpam-systemd libpango-1.0-0 libpangocairo-1.0-0 libpangoft2-1.0-0 libpaper-utils libpaper1 libpathplan4 libpciaccess0 libpcre2-16-0 libpcre2-32-0 libpcre2-dev libpcre2-posix3 libpdfbox-java libperl-dev libpipeline1 libpixman-1-0 libpixman-1-dev libpkgconf3 libpmix-dev libpmix2t64 libpng-dev libpng16-16t64 libpotrace0 libproc2-0 libpsl5t64 libpsm-infinipath1 libpsm2-2 libptexenc1 libpython3-dev libpython3-stdlib libpython3.12-dev libpython3.12-minimal libpython3.12-stdlib libpython3.12t64 libraqm0 librav1e0.7 librdmacm1t64 librhash0 librtmp1 libselinux1-dev libsensors-config libsensors5 libsepol-dev libsharpyuv0 libsm-dev libsm6 libssh2-1t64 libsvtav1enc2 libsynctex2 libsysprof-capture-4-dev libsystemd-shared libteckit0 libtexlua53-5 libthai-data libthai0 libtiff6 libtool libuchardet0 libucx0 libuv1t64 libvulkan1 libwayland-client0 libwayland-cursor0 libwayland-egl1 libwebp7 libwxbase3.2-1t64 libwxgtk-gl3.2-1t64 libwxgtk3.2-1t64 libwxgtk3.2-dev libx11-6 libx11-data libx11-dev libx11-xcb1 libxapian30 libxau-dev libxau6 libxaw7 libxcb-dri2-0 libxcb-dri3-0 libxcb-glx0 libxcb-present0 libxcb-randr0 libxcb-render0 libxcb-render0-dev libxcb-shm0 libxcb-shm0-dev libxcb-sync1 libxcb-xfixes0 libxcb1 libxcb1-dev libxcomposite1 libxcursor1 libxdamage1 libxdmcp-dev libxdmcp6 libxext-dev libxext6 libxfixes3 libxi6 libxinerama1 libxkbcommon0 libxml2 libxml2-dev libxmu6 libxnvctrl0 libxpm4 libxrandr2 libxrender-dev libxrender1 libxshmfence1 libxt6t64 libxtst6 libxxf86vm1 libyuv0 libz3-4 libzzip-0-13t64 m4 man-db media-types mount mpi-default-bin mpi-default-dev netbase ocl-icd-libopencl1 openmpi-bin openmpi-common openssh-client pkgconf pkgconf-bin po-debconf poppler-data preview-latex-style procps python3 python3-all python3-dev python3-minimal python3-packaging python3-pkg-resources python3-setuptools python3.12 python3.12-dev python3.12-minimal rapidjson-dev sensible-utils shared-mime-info swig systemd systemd-sysv t1utils tex-common texlive-base texlive-binaries texlive-latex-base texlive-latex-extra texlive-latex-recommended texlive-pictures tzdata ucf uuid-dev wx-common wx3.2-headers x11-common x11proto-core-dev x11proto-dev xdg-utils xfonts-encodings xfonts-utils xkb-data xorg-sgml-doctools xtrans-dev zlib1g-dev Suggested packages: autoconf-archive gnu-standards autoconf-doc cmake-doc cmake-format elpa-cmake-mode ninja-build dh-make flit python3-build python3-installer python3-wheel doxygen-latex doxygen-doc doxygen-gui fonts-freefont-otf | fonts-freefont-ttf fonts-texgyre gettext-doc libasprintf-dev libgettextpo-dev gfortran-13-multilib gfortran-13-doc libcoarrays-dev gsfonts graphviz-doc groff lrzip libboost-doc libboost1.83-doc gccxml libboost-contract1.83-dev libmpfrc++-dev libntl-dev xsltproc docbook-xml docbook-xsl default-jdk fop libcairo2-doc colord libavalon-framework-java libexcalibur-logkit-java liblog4j1.2-java cups-common libeigen3-doc freetype2-doc libgd-tools low-memory-monitor gir1.2-glib-2.0-dev libglib2.0-doc libgdk-pixbuf2.0-bin libxml2-utils krb5-doc krb5-user gvfs libheif-plugin-ffmpegdec libheif-plugin-jpegdec libheif-plugin-jpegenc libheif-plugin-j2kdec libheif-plugin-j2kenc libheif-plugin-kvazaar libheif-plugin-rav1e libheif-plugin-svtenc libhwloc-contrib-plugins libice-doc icu-doc libjs-jquery-ui-docs liblcms2-utils libtool-doc liblzma-doc libmpfi-doc notification-daemon openmpi-doc libcryptsetup12 libtss2-rc0t64 pciutils lm-sensors libsm-doc libbpf1 libdw1t64 libip4tc2 libpwquality1 libqrencode4 gcj-jdk wx3.2-doc libx11-doc xapian-tools libxcb-doc libxext-doc m4-doc apparmor less www-browser nfs-common opencl-icd gfortran | fortran-compiler keychain libpam-ssh monkeysphere ssh-askpass libmail-box-perl poppler-utils fonts-japanese-mincho | fonts-ipafont-mincho fonts-japanese-gothic | fonts-ipafont-gothic fonts-arphic-ukai fonts-arphic-uming fonts-nanum python3-doc python3-tk python3-venv python-setuptools-doc python3.12-venv python3.12-doc binfmt-support rapidjson-doc swig-doc swig-examples systemd-container systemd-homed systemd-userdbd systemd-boot systemd-resolved systemd-repart libtss2-tcti-device0 polkitd perl-tk xpdf | pdf-viewer xzdec texlive-binaries-sse2 hintview texlive-latex-base-doc wp2latex python3-pygments icc-profiles libfile-which-perl texlive-latex-extra-doc texlive-science texlive-latex-recommended-doc texlive-luatex texlive-pstricks dot2tex prerex texlive-pictures-doc vprerex Recommended packages: librsvg2-common curl | wget | lynx fonts-liberation at-spi2-core bzip2-doc ca-certificates libarchive-cpio-perl libgdk-pixbuf2.0-bin xdg-user-dirs fonts-droid-fallback libgtk-3-bin libgts-bin libheif-plugin-x265 libheif-plugin-aomenc javascript-common krb5-locales libcoarrays-openmpi-dev libpng-tools publicsuffix libkmod2 mesa-vulkan-drivers | vulkan-icd xauth libmail-sendmail-perl psmisc linux-sysctl-defaults systemd-timesyncd | time-daemon systemd-cryptsetup libnss-systemd lmodern dvisvgm default-jre libspreadsheet-parseexcel-perl texlive-fonts-recommended texlive-plain-generic ruby tk zip libfile-mimeinfo-perl libnet-dbus-perl libx11-protocol-perl x11-utils x11-xserver-utils The following NEW packages will be installed: adwaita-icon-theme at-spi2-common autoconf automake autopoint autotools-dev bsdextrautils cmake cmake-data dbus dbus-bin dbus-daemon dbus-session-bus-common dbus-system-bus-common dbus-user-session dconf-gsettings-backend dconf-service debhelper dh-autoreconf dh-python dh-strip-nondeterminism doxygen dwz fakeroot file fontconfig fontconfig-config fonts-lmodern fonts-urw-base35 gettext gettext-base gfortran-13 gfortran-13-x86-64-linux-gnu ghostscript graphviz groff-base gtk-update-icon-cache hicolor-icon-theme ibverbs-providers icu-devtools intltool-debian libabsl20230802 libamd-comgr2 libamdhip64-5 libann0 libaom3 libapache-pom-java libapparmor1 libarchive-zip-perl libarchive13t64 libatk-bridge2.0-0t64 libatk1.0-0t64 libatspi2.0-0t64 libavahi-client3 libavahi-common-data libavahi-common3 libavif16 libblkid-dev libboost-all-dev libboost-atomic-dev libboost-atomic1.83-dev libboost-atomic1.83.0 libboost-chrono-dev libboost-chrono1.83-dev libboost-chrono1.83.0t64 libboost-container-dev libboost-container1.83-dev libboost-container1.83.0 libboost-context-dev libboost-context1.83-dev libboost-context1.83.0 libboost-coroutine-dev libboost-coroutine1.83-dev libboost-coroutine1.83.0 libboost-date-time-dev libboost-date-time1.83-dev libboost-date-time1.83.0 libboost-dev libboost-exception-dev libboost-exception1.83-dev libboost-fiber-dev libboost-fiber1.83-dev libboost-fiber1.83.0 libboost-filesystem-dev libboost-filesystem1.83-dev libboost-filesystem1.83.0 libboost-graph-dev libboost-graph-parallel-dev libboost-graph-parallel1.83-dev libboost-graph-parallel1.83.0 libboost-graph1.83-dev libboost-graph1.83.0 libboost-iostreams-dev libboost-iostreams1.83-dev libboost-iostreams1.83.0 libboost-json-dev libboost-json1.83-dev libboost-json1.83.0 libboost-locale-dev libboost-locale1.83-dev libboost-locale1.83.0 libboost-log-dev libboost-log1.83-dev libboost-log1.83.0 libboost-math-dev libboost-math1.83-dev libboost-math1.83.0 libboost-mpi-dev libboost-mpi-python-dev libboost-mpi-python1.83-dev libboost-mpi-python1.83.0 libboost-mpi1.83-dev libboost-mpi1.83.0 libboost-nowide-dev libboost-nowide1.83-dev libboost-nowide1.83.0 libboost-numpy-dev libboost-numpy1.83-dev libboost-numpy1.83.0 libboost-program-options-dev libboost-program-options1.83-dev libboost-program-options1.83.0 libboost-python-dev libboost-python1.83-dev libboost-python1.83.0 libboost-random-dev libboost-random1.83-dev libboost-random1.83.0 libboost-regex-dev libboost-regex1.83-dev libboost-regex1.83.0 libboost-serialization-dev libboost-serialization1.83-dev libboost-serialization1.83.0 libboost-stacktrace-dev libboost-stacktrace1.83-dev libboost-stacktrace1.83.0 libboost-system-dev libboost-system1.83-dev libboost-system1.83.0 libboost-test-dev libboost-test1.83-dev libboost-test1.83.0 libboost-thread-dev libboost-thread1.83-dev libboost-thread1.83.0 libboost-timer-dev libboost-timer1.83-dev libboost-timer1.83.0 libboost-tools-dev libboost-type-erasure-dev libboost-type-erasure1.83-dev libboost-type-erasure1.83.0 libboost-url-dev libboost-url1.83-dev libboost-url1.83.0 libboost-wave-dev libboost-wave1.83-dev libboost-wave1.83.0 libboost1.83-dev libboost1.83-tools-dev libbrotli-dev libbrotli1 libbz2-dev libcairo-gobject2 libcairo-script-interpreter2 libcairo2 libcairo2-dev libcbor0.10 libcdt5 libcgraph6 libclang-cpp16t64 libclang1-16t64 libcloudproviders0 libcolord2 libcom-err2 libcommons-logging-java libcommons-parent-java libcoordgen-dev libcoordgen3 libcups2t64 libcurl4t64 libdatrie1 libdav1d7 libdbus-1-3 libdconf1 libde265-0 libdebhelper-perl libdeflate0 libdrm-amdgpu1 libdrm-common libdrm-intel1 libdrm-radeon1 libdrm2 libedit2 libeigen3-dev libelf1t64 libepoxy0 libevent-2.1-7t64 libevent-core-2.1-7t64 libevent-dev libevent-extra-2.1-7t64 libevent-openssl-2.1-7t64 libevent-pthreads-2.1-7t64 libexpat1 libexpat1-dev libfabric1 libfakeroot libffi-dev libfido2-1 libfile-stripnondeterminism-perl libfmt9 libfontbox-java libfontconfig-dev libfontconfig1 libfontenc1 libfreetype-dev libfreetype6 libfribidi0 libgav1-1 libgd3 libgdk-pixbuf-2.0-0 libgdk-pixbuf2.0-common libgfortran-13-dev libgfortran5 libgirepository-2.0-0 libgl-dev libgl1 libgl1-mesa-dri libglapi-mesa libglib2.0-0t64 libglib2.0-bin libglib2.0-data libglib2.0-dev libglib2.0-dev-bin libglu1-mesa libglu1-mesa-dev libglvnd0 libglx-dev libglx-mesa0 libglx0 libgraphite2-3 libgs-common libgs10 libgs10-common libgssapi-krb5-2 libgtk-3-0t64 libgtk-3-common libgts-0.7-5t64 libgvc6 libgvpr2 libharfbuzz0b libheif-plugin-dav1d libheif-plugin-libde265 libheif1 libhsa-runtime64-1 libhsakmt1 libhwloc-dev libhwloc-plugins libhwloc15 libibmad5 libibumad3 libibverbs-dev libibverbs1 libice-dev libice6 libicu-dev libicu72 libidn12 libijs-0.35 libimagequant0 libinchi-dev libinchi1 libjbig0 libjbig2dec0 libjpeg62-turbo libjs-jquery libjs-jquery-ui libjs-sphinxdoc libjs-underscore libjsoncpp25 libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-3 libkrb5support0 liblab-gamut1 liblcms2-2 liblerc4 libllvm16t64 libllvm17t64 libltdl-dev libltdl7 liblzma-dev liblzo2-2 libmaeparser-dev libmaeparser1 libmagic-mgc libmagic1t64 libmount-dev libmpfi0 libmunge2 libnghttp2-14 libnl-3-200 libnl-3-dev libnl-route-3-200 libnl-route-3-dev libnotify4 libnuma-dev libnuma1 libopengl-dev libopengl0 libopenjp2-7 libopenmpi-dev libopenmpi3t64 libpam-systemd libpango-1.0-0 libpangocairo-1.0-0 libpangoft2-1.0-0 libpaper-utils libpaper1 libpathplan4 libpciaccess0 libpcre2-16-0 libpcre2-32-0 libpcre2-dev libpcre2-posix3 libpdfbox-java libperl-dev libpipeline1 libpixman-1-0 libpixman-1-dev libpkgconf3 libpmix-dev libpmix2t64 libpng-dev libpng16-16t64 libpotrace0 libproc2-0 libpsl5t64 libpsm-infinipath1 libpsm2-2 libptexenc1 libpython3-dev libpython3-stdlib libpython3.12-dev libpython3.12-minimal libpython3.12-stdlib libpython3.12t64 libraqm0 librav1e0.7 librdmacm1t64 librhash0 librtmp1 libselinux1-dev libsensors-config libsensors5 libsepol-dev libsharpyuv0 libsm-dev libsm6 libssh2-1t64 libsvtav1enc2 libsynctex2 libsysprof-capture-4-dev libsystemd-shared libteckit0 libtexlua53-5 libthai-data libthai0 libtiff6 libtool libuchardet0 libucx0 libuv1t64 libvulkan1 libwayland-client0 libwayland-cursor0 libwayland-egl1 libwebp7 libwxbase3.2-1t64 libwxgtk-gl3.2-1t64 libwxgtk3.2-1t64 libwxgtk3.2-dev libx11-6 libx11-data libx11-dev libx11-xcb1 libxapian30 libxau-dev libxau6 libxaw7 libxcb-dri2-0 libxcb-dri3-0 libxcb-glx0 libxcb-present0 libxcb-randr0 libxcb-render0 libxcb-render0-dev libxcb-shm0 libxcb-shm0-dev libxcb-sync1 libxcb-xfixes0 libxcb1 libxcb1-dev libxcomposite1 libxcursor1 libxdamage1 libxdmcp-dev libxdmcp6 libxext-dev libxext6 libxfixes3 libxi6 libxinerama1 libxkbcommon0 libxml2 libxml2-dev libxmu6 libxnvctrl0 libxpm4 libxrandr2 libxrender-dev libxrender1 libxshmfence1 libxt6t64 libxtst6 libxxf86vm1 libyuv0 libz3-4 libzzip-0-13t64 m4 man-db media-types mount mpi-default-bin mpi-default-dev netbase ocl-icd-libopencl1 openmpi-bin openmpi-common openssh-client pkgconf pkgconf-bin po-debconf poppler-data preview-latex-style procps python3 python3-all python3-dev python3-minimal python3-packaging python3-pkg-resources python3-setuptools python3.12 python3.12-dev python3.12-minimal rapidjson-dev sbuild-build-depends-main-dummy sensible-utils shared-mime-info swig systemd systemd-sysv t1utils tex-common texlive-base texlive-binaries texlive-latex-base texlive-latex-extra texlive-latex-recommended texlive-pictures tzdata ucf uuid-dev wx-common wx3.2-headers x11-common x11proto-core-dev x11proto-dev xdg-utils xfonts-encodings xfonts-utils xkb-data xorg-sgml-doctools xtrans-dev zlib1g-dev 0 upgraded, 488 newly installed, 0 to remove and 0 not upgraded. Need to get 404 MB/405 MB of archives. After this operation, 1879 MB of additional disk space will be used. Get:1 copy:/<>/apt_archive ./ sbuild-build-depends-main-dummy 0.invalid.0 [1048 B] Get:2 file:/srv/reprepro perl-5.40/main amd64 libperl-dev amd64 5.40.0-1 [1111 kB] Get:3 http://deb.debian.org/debian unstable/main amd64 mount amd64 2.40.2-1 [154 kB] Get:4 http://deb.debian.org/debian unstable/main amd64 libapparmor1 amd64 3.1.7-1+b1 [42.0 kB] Get:5 http://deb.debian.org/debian unstable/main amd64 libsystemd-shared amd64 256.4-2 [2058 kB] Get:6 http://deb.debian.org/debian unstable/main amd64 systemd amd64 256.4-2 [3486 kB] Get:7 http://deb.debian.org/debian unstable/main amd64 systemd-sysv amd64 256.4-2 [57.2 kB] Get:8 http://deb.debian.org/debian unstable/main amd64 libdbus-1-3 amd64 1.14.10-4+b1 [203 kB] Get:9 http://deb.debian.org/debian unstable/main amd64 dbus-bin amd64 1.14.10-4+b1 [106 kB] Get:10 http://deb.debian.org/debian unstable/main amd64 dbus-session-bus-common all 1.14.10-4 [79.0 kB] Get:11 http://deb.debian.org/debian unstable/main amd64 libexpat1 amd64 2.6.2-1 [103 kB] Get:12 http://deb.debian.org/debian unstable/main amd64 dbus-daemon amd64 1.14.10-4+b1 [185 kB] Get:13 http://deb.debian.org/debian unstable/main amd64 dbus-system-bus-common all 1.14.10-4 [80.1 kB] Get:14 http://deb.debian.org/debian unstable/main amd64 dbus amd64 1.14.10-4+b1 [98.6 kB] Get:15 http://deb.debian.org/debian unstable/main amd64 poppler-data all 0.4.12-1 [1601 kB] Get:16 http://deb.debian.org/debian unstable/main amd64 libpython3.12-minimal amd64 3.12.4-3 [812 kB] Get:17 http://deb.debian.org/debian unstable/main amd64 python3.12-minimal amd64 3.12.4-3 [2137 kB] Get:18 http://deb.debian.org/debian unstable/main amd64 python3-minimal amd64 3.12.4-1 [26.5 kB] Get:19 http://deb.debian.org/debian unstable/main amd64 media-types all 10.1.0 [26.9 kB] Get:20 http://deb.debian.org/debian unstable/main amd64 netbase all 6.4 [12.8 kB] Get:21 http://deb.debian.org/debian unstable/main amd64 tzdata all 2024a-4 [255 kB] Get:22 http://deb.debian.org/debian unstable/main amd64 libpython3.12-stdlib amd64 3.12.4-3 [1950 kB] Get:23 http://deb.debian.org/debian unstable/main amd64 python3.12 amd64 3.12.4-3 [664 kB] Get:24 http://deb.debian.org/debian unstable/main amd64 libpython3-stdlib amd64 3.12.4-1 [9500 B] Get:25 http://deb.debian.org/debian unstable/main amd64 python3 amd64 3.12.4-1 [27.6 kB] Get:26 http://deb.debian.org/debian unstable/main amd64 libproc2-0 amd64 2:4.0.4-5 [64.7 kB] Get:27 http://deb.debian.org/debian unstable/main amd64 procps amd64 2:4.0.4-5 [878 kB] Get:28 http://deb.debian.org/debian unstable/main amd64 sensible-utils all 0.0.24 [24.8 kB] Get:29 http://deb.debian.org/debian unstable/main amd64 libmagic-mgc amd64 1:5.45-3 [314 kB] Get:30 http://deb.debian.org/debian unstable/main amd64 libmagic1t64 amd64 1:5.45-3 [105 kB] Get:31 http://deb.debian.org/debian unstable/main amd64 file amd64 1:5.45-3 [42.9 kB] Get:32 http://deb.debian.org/debian unstable/main amd64 gettext-base amd64 0.22.5-2 [200 kB] Get:33 http://deb.debian.org/debian unstable/main amd64 libuchardet0 amd64 0.0.8-1+b1 [68.8 kB] Get:34 http://deb.debian.org/debian unstable/main amd64 groff-base amd64 1.23.0-5 [1181 kB] Get:35 http://deb.debian.org/debian unstable/main amd64 libpam-systemd amd64 256.4-2 [277 kB] Get:36 http://deb.debian.org/debian unstable/main amd64 bsdextrautils amd64 2.40.2-1 [96.1 kB] Get:37 http://deb.debian.org/debian unstable/main amd64 libpipeline1 amd64 1.5.7-2 [38.0 kB] Get:38 http://deb.debian.org/debian unstable/main amd64 man-db amd64 2.12.1-2 [1411 kB] Get:39 http://deb.debian.org/debian unstable/main amd64 libedit2 amd64 3.1-20240517-1 [93.3 kB] Get:40 http://deb.debian.org/debian unstable/main amd64 libcbor0.10 amd64 0.10.2-1.2 [28.2 kB] Get:41 http://deb.debian.org/debian unstable/main amd64 libfido2-1 amd64 1.15.0-1 [78.5 kB] Get:42 http://deb.debian.org/debian unstable/main amd64 libkrb5support0 amd64 1.21.3-3 [32.5 kB] Get:43 http://deb.debian.org/debian unstable/main amd64 libcom-err2 amd64 1.47.1-1 [22.9 kB] Get:44 http://deb.debian.org/debian unstable/main amd64 libk5crypto3 amd64 1.21.3-3 [79.9 kB] Get:45 http://deb.debian.org/debian unstable/main amd64 libkeyutils1 amd64 1.6.3-3 [8952 B] Get:46 http://deb.debian.org/debian unstable/main amd64 libkrb5-3 amd64 1.21.3-3 [324 kB] Get:47 http://deb.debian.org/debian unstable/main amd64 libgssapi-krb5-2 amd64 1.21.3-3 [136 kB] Get:48 http://deb.debian.org/debian unstable/main amd64 openssh-client amd64 1:9.8p1-2 [964 kB] Get:49 http://deb.debian.org/debian unstable/main amd64 ucf all 3.0043+nmu1 [55.2 kB] Get:50 http://deb.debian.org/debian unstable/main amd64 libgdk-pixbuf2.0-common all 2.42.12+dfsg-1 [311 kB] Get:51 http://deb.debian.org/debian unstable/main amd64 libglib2.0-0t64 amd64 2.80.4-1 [1486 kB] Get:52 http://deb.debian.org/debian unstable/main amd64 libicu72 amd64 72.1-5 [9396 kB] Get:53 http://deb.debian.org/debian unstable/main amd64 libxml2 amd64 2.12.7+dfsg-3+b1 [671 kB] Get:54 http://deb.debian.org/debian unstable/main amd64 shared-mime-info amd64 2.4-5 [758 kB] Get:55 http://deb.debian.org/debian unstable/main amd64 libjpeg62-turbo amd64 1:2.1.5-3 [167 kB] Get:56 http://deb.debian.org/debian unstable/main amd64 libpng16-16t64 amd64 1.6.43-5 [278 kB] Get:57 http://deb.debian.org/debian unstable/main amd64 libdeflate0 amd64 1.20-1 [46.0 kB] Get:58 http://deb.debian.org/debian unstable/main amd64 libjbig0 amd64 2.1-6.1+b1 [32.0 kB] Get:59 http://deb.debian.org/debian unstable/main amd64 liblerc4 amd64 4.0.0+ds-4+b1 [171 kB] Get:60 http://deb.debian.org/debian unstable/main amd64 libsharpyuv0 amd64 1.4.0-0.1 [113 kB] Get:61 http://deb.debian.org/debian unstable/main amd64 libwebp7 amd64 1.4.0-0.1 [311 kB] Get:62 http://deb.debian.org/debian unstable/main amd64 libtiff6 amd64 4.5.1+git230720-4 [322 kB] Get:63 http://deb.debian.org/debian unstable/main amd64 libgdk-pixbuf-2.0-0 amd64 2.42.12+dfsg-1 [139 kB] Get:64 http://deb.debian.org/debian unstable/main amd64 gtk-update-icon-cache amd64 3.24.43-1 [46.8 kB] Get:65 http://deb.debian.org/debian unstable/main amd64 hicolor-icon-theme all 0.18-1 [12.0 kB] Get:66 http://deb.debian.org/debian unstable/main amd64 adwaita-icon-theme all 46.0-1 [614 kB] Get:67 http://deb.debian.org/debian unstable/main amd64 at-spi2-common all 2.52.0-1 [166 kB] Get:68 http://deb.debian.org/debian unstable/main amd64 m4 amd64 1.4.19-4 [287 kB] Get:69 http://deb.debian.org/debian unstable/main amd64 autoconf all 2.71-3 [332 kB] Get:70 http://deb.debian.org/debian unstable/main amd64 autotools-dev all 20220109.1 [51.6 kB] Get:71 http://deb.debian.org/debian unstable/main amd64 automake all 1:1.16.5-1.3 [823 kB] Get:72 http://deb.debian.org/debian unstable/main amd64 autopoint all 0.22.5-2 [723 kB] Get:73 http://deb.debian.org/debian unstable/main amd64 libarchive13t64 amd64 3.7.2-2.1 [346 kB] Get:74 http://deb.debian.org/debian unstable/main amd64 libbrotli1 amd64 1.1.0-2+b4 [300 kB] Get:75 http://deb.debian.org/debian unstable/main amd64 libnghttp2-14 amd64 1.62.1-2 [74.9 kB] Get:76 http://deb.debian.org/debian unstable/main amd64 libpsl5t64 amd64 0.21.2-1.1 [56.8 kB] Get:77 http://deb.debian.org/debian unstable/main amd64 librtmp1 amd64 2.4+20151223.gitfa8646d.1-2+b4 [58.5 kB] Get:78 http://deb.debian.org/debian unstable/main amd64 libssh2-1t64 amd64 1.11.0-7 [216 kB] Get:79 http://deb.debian.org/debian unstable/main amd64 libcurl4t64 amd64 8.9.1-1 [463 kB] Get:80 http://deb.debian.org/debian unstable/main amd64 libjsoncpp25 amd64 1.9.5-6+b2 [81.9 kB] Get:81 http://deb.debian.org/debian unstable/main amd64 librhash0 amd64 1.4.3-3+b1 [132 kB] Get:82 http://deb.debian.org/debian unstable/main amd64 libuv1t64 amd64 1.48.0-5 [148 kB] Get:83 http://deb.debian.org/debian unstable/main amd64 cmake-data all 3.30.2-1 [2268 kB] Get:84 http://deb.debian.org/debian unstable/main amd64 cmake amd64 3.30.2-1 [11.4 MB] Get:85 http://deb.debian.org/debian unstable/main amd64 dbus-user-session amd64 1.14.10-4+b1 [79.1 kB] Get:86 http://deb.debian.org/debian unstable/main amd64 libdconf1 amd64 0.40.0-4+b2 [41.9 kB] Get:87 http://deb.debian.org/debian unstable/main amd64 dconf-service amd64 0.40.0-4+b2 [32.4 kB] Get:88 http://deb.debian.org/debian unstable/main amd64 dconf-gsettings-backend amd64 0.40.0-4+b2 [28.7 kB] Get:89 http://deb.debian.org/debian unstable/main amd64 libdebhelper-perl all 13.16 [88.6 kB] Get:90 http://deb.debian.org/debian unstable/main amd64 libtool all 2.4.7-7 [517 kB] Get:91 http://deb.debian.org/debian unstable/main amd64 dh-autoreconf all 20 [17.1 kB] Get:92 http://deb.debian.org/debian unstable/main amd64 libarchive-zip-perl all 1.68-1 [104 kB] Get:93 http://deb.debian.org/debian unstable/main amd64 libfile-stripnondeterminism-perl all 1.14.0-1 [19.5 kB] Get:94 http://deb.debian.org/debian unstable/main amd64 dh-strip-nondeterminism all 1.14.0-1 [8448 B] Get:95 http://deb.debian.org/debian unstable/main amd64 libelf1t64 amd64 0.191-2 [188 kB] Get:96 http://deb.debian.org/debian unstable/main amd64 dwz amd64 0.15-1+b1 [110 kB] Get:97 http://deb.debian.org/debian unstable/main amd64 gettext amd64 0.22.5-2 [1601 kB] Get:98 http://deb.debian.org/debian unstable/main amd64 intltool-debian all 0.35.0+20060710.6 [22.9 kB] Get:99 http://deb.debian.org/debian unstable/main amd64 po-debconf all 1.0.21+nmu1 [248 kB] Get:100 http://deb.debian.org/debian unstable/main amd64 debhelper all 13.16 [891 kB] Get:101 http://deb.debian.org/debian unstable/main amd64 python3-pkg-resources all 70.3.0-2 [264 kB] Get:102 http://deb.debian.org/debian unstable/main amd64 python3-setuptools all 70.3.0-2 [504 kB] Get:103 http://deb.debian.org/debian unstable/main amd64 dh-python all 6.20240603 [109 kB] Get:104 http://deb.debian.org/debian unstable/main amd64 libz3-4 amd64 4.8.12-3.1+b2 [7346 kB] Get:105 http://deb.debian.org/debian unstable/main amd64 libllvm16t64 amd64 1:16.0.6-27+b1 [23.1 MB] Get:106 http://deb.debian.org/debian unstable/main amd64 libclang-cpp16t64 amd64 1:16.0.6-27+b1 [11.5 MB] Get:107 http://deb.debian.org/debian unstable/main amd64 libclang1-16t64 amd64 1:16.0.6-27+b1 [6586 kB] Get:108 http://deb.debian.org/debian unstable/main amd64 libfmt9 amd64 9.1.0+ds1-2 [113 kB] Get:109 http://deb.debian.org/debian unstable/main amd64 libxapian30 amd64 1.4.25-1 [1139 kB] Get:110 http://deb.debian.org/debian unstable/main amd64 doxygen amd64 1.9.8+ds-2+b1 [4913 kB] Get:111 http://deb.debian.org/debian unstable/main amd64 libfakeroot amd64 1.35.1-1 [28.6 kB] Get:112 http://deb.debian.org/debian unstable/main amd64 fakeroot amd64 1.35.1-1 [74.5 kB] Get:113 http://deb.debian.org/debian unstable/main amd64 libfreetype6 amd64 2.13.2+dfsg-1+b4 [439 kB] Get:114 http://deb.debian.org/debian unstable/main amd64 libfontenc1 amd64 1:1.1.8-1 [23.0 kB] Get:115 http://deb.debian.org/debian unstable/main amd64 x11-common all 1:7.7+23.1 [216 kB] Get:116 http://deb.debian.org/debian unstable/main amd64 xfonts-encodings all 1:1.0.4-2.2 [577 kB] Get:117 http://deb.debian.org/debian unstable/main amd64 xfonts-utils amd64 1:7.7+6 [93.0 kB] Get:118 http://deb.debian.org/debian unstable/main amd64 fonts-urw-base35 all 20200910-8 [10.8 MB] Get:119 http://deb.debian.org/debian unstable/main amd64 fontconfig-config amd64 2.15.0-1.1 [317 kB] Get:120 http://deb.debian.org/debian unstable/main amd64 libfontconfig1 amd64 2.15.0-1.1 [388 kB] Get:121 http://deb.debian.org/debian unstable/main amd64 fontconfig amd64 2.15.0-1.1 [463 kB] Get:122 http://deb.debian.org/debian unstable/main amd64 fonts-lmodern all 2.005-1 [4540 kB] Get:123 http://deb.debian.org/debian unstable/main amd64 libgfortran5 amd64 14.2.0-1 [837 kB] Get:124 http://deb.debian.org/debian unstable/main amd64 libgfortran-13-dev amd64 13.3.0-4 [847 kB] Get:125 http://deb.debian.org/debian unstable/main amd64 gfortran-13-x86-64-linux-gnu amd64 13.3.0-4 [10.6 MB] Get:126 http://deb.debian.org/debian unstable/main amd64 gfortran-13 amd64 13.3.0-4 [14.1 kB] Get:127 http://deb.debian.org/debian unstable/main amd64 libgs-common all 10.03.1~dfsg-2 [148 kB] Get:128 http://deb.debian.org/debian unstable/main amd64 libgs10-common all 10.03.1~dfsg-2 [474 kB] Get:129 http://deb.debian.org/debian unstable/main amd64 libavahi-common-data amd64 0.8-13+b2 [112 kB] Get:130 http://deb.debian.org/debian unstable/main amd64 libavahi-common3 amd64 0.8-13+b2 [43.3 kB] Get:131 http://deb.debian.org/debian unstable/main amd64 libavahi-client3 amd64 0.8-13+b2 [47.0 kB] Get:132 http://deb.debian.org/debian unstable/main amd64 libcups2t64 amd64 2.4.10-1 [249 kB] Get:133 http://deb.debian.org/debian unstable/main amd64 libidn12 amd64 1.42-2 [80.4 kB] Get:134 http://deb.debian.org/debian unstable/main amd64 libijs-0.35 amd64 0.35-15.1+b1 [15.1 kB] Get:135 http://deb.debian.org/debian unstable/main amd64 libjbig2dec0 amd64 0.20-1+b2 [64.3 kB] Get:136 http://deb.debian.org/debian unstable/main amd64 liblcms2-2 amd64 2.14-2+b1 [154 kB] Get:137 http://deb.debian.org/debian unstable/main amd64 libopenjp2-7 amd64 2.5.0-2+b3 [190 kB] Get:138 http://deb.debian.org/debian unstable/main amd64 libpaper1 amd64 1.1.29+b1 [12.9 kB] Get:139 http://deb.debian.org/debian unstable/main amd64 libxau6 amd64 1:1.0.9-1+b1 [18.1 kB] Get:140 http://deb.debian.org/debian unstable/main amd64 libxdmcp6 amd64 1:1.1.2-3+b1 [24.3 kB] Get:141 http://deb.debian.org/debian unstable/main amd64 libxcb1 amd64 1.17.0-2 [144 kB] Get:142 http://deb.debian.org/debian unstable/main amd64 libx11-data all 2:1.8.7-1 [328 kB] Get:143 http://deb.debian.org/debian unstable/main amd64 libx11-6 amd64 2:1.8.7-1+b1 [799 kB] Get:144 http://deb.debian.org/debian unstable/main amd64 libice6 amd64 2:1.0.10-1+b1 [56.7 kB] Get:145 http://deb.debian.org/debian unstable/main amd64 libsm6 amd64 2:1.2.3-1+b1 [33.6 kB] Get:146 http://deb.debian.org/debian unstable/main amd64 libxt6t64 amd64 1:1.2.1-1.2 [187 kB] Get:147 http://deb.debian.org/debian unstable/main amd64 libgs10 amd64 10.03.1~dfsg-2 [2543 kB] Get:148 http://deb.debian.org/debian unstable/main amd64 ghostscript amd64 10.03.1~dfsg-2 [50.2 kB] Get:149 http://deb.debian.org/debian unstable/main amd64 libann0 amd64 1.1.2+doc-9+b1 [25.1 kB] Get:150 http://deb.debian.org/debian unstable/main amd64 libcdt5 amd64 2.42.4-1 [39.8 kB] Get:151 http://deb.debian.org/debian unstable/main amd64 libcgraph6 amd64 2.42.4-1 [63.7 kB] Get:152 http://deb.debian.org/debian unstable/main amd64 libaom3 amd64 3.9.1-1 [1864 kB] Get:153 http://deb.debian.org/debian unstable/main amd64 libdav1d7 amd64 1.4.3-1 [551 kB] Get:154 http://deb.debian.org/debian unstable/main amd64 libabsl20230802 amd64 20230802.1-4 [464 kB] Get:155 http://deb.debian.org/debian unstable/main amd64 libgav1-1 amd64 0.19.0-2+b1 [351 kB] Get:156 http://deb.debian.org/debian unstable/main amd64 librav1e0.7 amd64 0.7.1-4 [935 kB] Get:157 http://deb.debian.org/debian unstable/main amd64 libsvtav1enc2 amd64 2.1.0+dfsg-2 [2152 kB] Get:158 http://deb.debian.org/debian unstable/main amd64 libyuv0 amd64 0.0.1888.20240710-3 [170 kB] Get:159 http://deb.debian.org/debian unstable/main amd64 libavif16 amd64 1.1.0-3 [115 kB] Get:160 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-dav1d amd64 1.18.1-1 [10.6 kB] Get:161 http://deb.debian.org/debian unstable/main amd64 libde265-0 amd64 1.0.15-1+b2 [189 kB] Get:162 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-libde265 amd64 1.18.1-1 [13.9 kB] Get:163 http://deb.debian.org/debian unstable/main amd64 libheif1 amd64 1.18.1-1 [342 kB] Get:164 http://deb.debian.org/debian unstable/main amd64 libimagequant0 amd64 2.18.0-1+b1 [35.3 kB] Get:165 http://deb.debian.org/debian unstable/main amd64 libfribidi0 amd64 1.0.15-1 [71.8 kB] Get:166 http://deb.debian.org/debian unstable/main amd64 libgraphite2-3 amd64 1.3.14-2 [74.9 kB] Get:167 http://deb.debian.org/debian unstable/main amd64 libharfbuzz0b amd64 8.3.0-2+b1 [2214 kB] Get:168 http://deb.debian.org/debian unstable/main amd64 libraqm0 amd64 0.10.1-1+b1 [14.2 kB] Get:169 http://deb.debian.org/debian unstable/main amd64 libxpm4 amd64 1:3.5.17-1+b1 [56.1 kB] Get:170 http://deb.debian.org/debian unstable/main amd64 libgd3 amd64 2.3.3-12 [125 kB] Get:171 http://deb.debian.org/debian unstable/main amd64 libgts-0.7-5t64 amd64 0.7.6+darcs121130-5.2 [157 kB] Get:172 http://deb.debian.org/debian unstable/main amd64 libpixman-1-0 amd64 0.42.2-1+b1 [556 kB] Get:173 http://deb.debian.org/debian unstable/main amd64 libxcb-render0 amd64 1.17.0-2 [115 kB] Get:174 http://deb.debian.org/debian unstable/main amd64 libxcb-shm0 amd64 1.17.0-2 [105 kB] Get:175 http://deb.debian.org/debian unstable/main amd64 libxext6 amd64 2:1.3.4-1+b1 [52.9 kB] Get:176 http://deb.debian.org/debian unstable/main amd64 libxrender1 amd64 1:0.9.10-1.1+b1 [27.9 kB] Get:177 http://deb.debian.org/debian unstable/main amd64 libcairo2 amd64 1.18.0-3+b1 [531 kB] Get:178 http://deb.debian.org/debian unstable/main amd64 libltdl7 amd64 2.4.7-7+b1 [393 kB] Get:179 http://deb.debian.org/debian unstable/main amd64 libthai-data all 0.1.29-2 [168 kB] Get:180 http://deb.debian.org/debian unstable/main amd64 libdatrie1 amd64 0.2.13-3 [37.7 kB] Get:181 http://deb.debian.org/debian unstable/main amd64 libthai0 amd64 0.1.29-2 [49.1 kB] Get:182 http://deb.debian.org/debian unstable/main amd64 libpango-1.0-0 amd64 1.54.0+ds-1 [219 kB] Get:183 http://deb.debian.org/debian unstable/main amd64 libpangoft2-1.0-0 amd64 1.54.0+ds-1 [48.0 kB] Get:184 http://deb.debian.org/debian unstable/main amd64 libpangocairo-1.0-0 amd64 1.54.0+ds-1 [35.0 kB] Get:185 http://deb.debian.org/debian unstable/main amd64 libpathplan4 amd64 2.42.4-1 [42.3 kB] Get:186 http://deb.debian.org/debian unstable/main amd64 libgvc6 amd64 2.42.4-1 [682 kB] Get:187 http://deb.debian.org/debian unstable/main amd64 libgvpr2 amd64 2.42.4-1 [189 kB] Get:188 http://deb.debian.org/debian unstable/main amd64 liblab-gamut1 amd64 2.42.4-1 [198 kB] Get:189 http://deb.debian.org/debian unstable/main amd64 libxmu6 amd64 2:1.1.3-3+b2 [58.7 kB] Get:190 http://deb.debian.org/debian unstable/main amd64 libxaw7 amd64 2:1.0.14-1+b2 [199 kB] Get:191 http://deb.debian.org/debian unstable/main amd64 graphviz amd64 2.42.4-1 [616 kB] Get:192 http://deb.debian.org/debian unstable/main amd64 libnl-3-200 amd64 3.7.0-0.3 [59.0 kB] Get:193 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-200 amd64 3.7.0-0.3 [181 kB] Get:194 http://deb.debian.org/debian unstable/main amd64 libibverbs1 amd64 52.0-2 [61.6 kB] Get:195 http://deb.debian.org/debian unstable/main amd64 ibverbs-providers amd64 52.0-2 [343 kB] Get:196 http://deb.debian.org/debian unstable/main amd64 icu-devtools amd64 72.1-5 [207 kB] Get:197 http://deb.debian.org/debian unstable/main amd64 libllvm17t64 amd64 1:17.0.6-15 [23.6 MB] Get:198 http://deb.debian.org/debian unstable/main amd64 libamd-comgr2 amd64 6.0+git20231212.4510c28+dfsg-3+b1 [13.0 MB] Get:199 http://deb.debian.org/debian unstable/main amd64 libdrm-common all 2.4.122-1 [7992 B] Get:200 http://deb.debian.org/debian unstable/main amd64 libdrm2 amd64 2.4.122-1 [38.7 kB] Get:201 http://deb.debian.org/debian unstable/main amd64 libdrm-amdgpu1 amd64 2.4.122-1 [22.2 kB] Get:202 http://deb.debian.org/debian unstable/main amd64 libnuma1 amd64 2.0.18-1 [21.9 kB] Get:203 http://deb.debian.org/debian unstable/main amd64 libhsakmt1 amd64 5.7.0-1 [60.7 kB] Get:204 http://deb.debian.org/debian unstable/main amd64 libhsa-runtime64-1 amd64 5.7.1-2 [504 kB] Get:205 http://deb.debian.org/debian unstable/main amd64 libamdhip64-5 amd64 5.7.1-4 [8770 kB] Get:206 http://deb.debian.org/debian unstable/main amd64 libapache-pom-java all 29-2 [5276 B] Get:207 http://deb.debian.org/debian unstable/main amd64 libatk1.0-0t64 amd64 2.52.0-1 [50.8 kB] Get:208 http://deb.debian.org/debian unstable/main amd64 libxi6 amd64 2:1.8.1-1 [79.0 kB] Get:209 http://deb.debian.org/debian unstable/main amd64 libatspi2.0-0t64 amd64 2.52.0-1 [75.9 kB] Get:210 http://deb.debian.org/debian unstable/main amd64 libatk-bridge2.0-0t64 amd64 2.52.0-1 [67.0 kB] Get:211 http://deb.debian.org/debian unstable/main amd64 uuid-dev amd64 2.40.2-1 [46.2 kB] Get:212 http://deb.debian.org/debian unstable/main amd64 libblkid-dev amd64 2.40.2-1 [203 kB] Get:213 http://deb.debian.org/debian unstable/main amd64 libboost1.83-dev amd64 1.83.0-3.1 [10.6 MB] Get:214 http://deb.debian.org/debian unstable/main amd64 libboost-atomic1.83.0 amd64 1.83.0-3.1 [234 kB] Get:215 http://deb.debian.org/debian unstable/main amd64 libboost-atomic1.83-dev amd64 1.83.0-3.1 [235 kB] Get:216 http://deb.debian.org/debian unstable/main amd64 libboost-atomic-dev amd64 1.83.0.2+b2 [3904 B] Get:217 http://deb.debian.org/debian unstable/main amd64 libboost-chrono1.83.0t64 amd64 1.83.0-3.1 [240 kB] Get:218 http://deb.debian.org/debian unstable/main amd64 libboost-chrono1.83-dev amd64 1.83.0-3.1 [245 kB] Get:219 http://deb.debian.org/debian unstable/main amd64 libboost-chrono-dev amd64 1.83.0.2+b2 [4224 B] Get:220 http://deb.debian.org/debian unstable/main amd64 libboost-container1.83.0 amd64 1.83.0-3.1 [259 kB] Get:221 http://deb.debian.org/debian unstable/main amd64 libboost-container1.83-dev amd64 1.83.0-3.1 [264 kB] Get:222 http://deb.debian.org/debian unstable/main amd64 libboost-container-dev amd64 1.83.0.2+b2 [4072 B] Get:223 http://deb.debian.org/debian unstable/main amd64 libboost-date-time1.83.0 amd64 1.83.0-3.1 [230 kB] Get:224 http://deb.debian.org/debian unstable/main amd64 libboost-serialization1.83.0 amd64 1.83.0-3.1 [333 kB] Get:225 http://deb.debian.org/debian unstable/main amd64 libboost-serialization1.83-dev amd64 1.83.0-3.1 [372 kB] Get:226 http://deb.debian.org/debian unstable/main amd64 libboost-date-time1.83-dev amd64 1.83.0-3.1 [239 kB] Get:227 http://deb.debian.org/debian unstable/main amd64 libboost-system1.83.0 amd64 1.83.0-3.1 [230 kB] Get:228 http://deb.debian.org/debian unstable/main amd64 libboost-system1.83-dev amd64 1.83.0-3.1 [231 kB] Get:229 http://deb.debian.org/debian unstable/main amd64 libboost-thread1.83.0 amd64 1.83.0-3.1 [269 kB] Get:230 http://deb.debian.org/debian unstable/main amd64 libboost-thread1.83-dev amd64 1.83.0-3.1 [276 kB] Get:231 http://deb.debian.org/debian unstable/main amd64 libboost-context1.83.0 amd64 1.83.0-3.1 [231 kB] Get:232 http://deb.debian.org/debian unstable/main amd64 libboost-context1.83-dev amd64 1.83.0-3.1 [232 kB] Get:233 http://deb.debian.org/debian unstable/main amd64 libboost-context-dev amd64 1.83.0.2+b2 [3804 B] Get:234 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine1.83.0 amd64 1.83.0-3.1 [234 kB] Get:235 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine1.83-dev amd64 1.83.0-3.1 [236 kB] Get:236 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine-dev amd64 1.83.0.2+b2 [3868 B] Get:237 http://deb.debian.org/debian unstable/main amd64 libboost-date-time-dev amd64 1.83.0.2+b2 [3596 B] Get:238 http://deb.debian.org/debian unstable/main amd64 libboost-dev amd64 1.83.0.2+b2 [3836 B] Get:239 http://deb.debian.org/debian unstable/main amd64 libboost-exception1.83-dev amd64 1.83.0-3.1 [230 kB] Get:240 http://deb.debian.org/debian unstable/main amd64 libboost-exception-dev amd64 1.83.0.2+b2 [3584 B] Get:241 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem1.83.0 amd64 1.83.0-3.1 [281 kB] Get:242 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem1.83-dev amd64 1.83.0-3.1 [297 kB] Get:243 http://deb.debian.org/debian unstable/main amd64 libboost-fiber1.83.0 amd64 1.83.0-3.1 [254 kB] Get:244 http://deb.debian.org/debian unstable/main amd64 libboost-fiber1.83-dev amd64 1.83.0-3.1 [265 kB] Get:245 http://deb.debian.org/debian unstable/main amd64 libboost-fiber-dev amd64 1.83.0.2+b2 [4028 B] Get:246 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem-dev amd64 1.83.0.2+b2 [3628 B] Get:247 http://deb.debian.org/debian unstable/main amd64 libboost-graph1.83.0 amd64 1.83.0-3.1 [359 kB] Get:248 http://deb.debian.org/debian unstable/main amd64 libboost-regex1.83.0 amd64 1.83.0-3.1 [328 kB] Get:249 http://deb.debian.org/debian unstable/main amd64 libicu-dev amd64 72.1-5 [10.4 MB] Get:250 http://deb.debian.org/debian unstable/main amd64 libboost-regex1.83-dev amd64 1.83.0-3.1 [346 kB] Get:251 http://deb.debian.org/debian unstable/main amd64 libboost-test1.83.0 amd64 1.83.0-3.1 [471 kB] Get:252 http://deb.debian.org/debian unstable/main amd64 libboost-test1.83-dev amd64 1.83.0-3.1 [541 kB] Get:253 http://deb.debian.org/debian unstable/main amd64 libboost-graph1.83-dev amd64 1.83.0-3.1 [382 kB] Get:254 http://deb.debian.org/debian unstable/main amd64 libboost-graph-dev amd64 1.83.0.2+b2 [3700 B] Get:255 http://deb.debian.org/debian unstable/main amd64 libevent-core-2.1-7t64 amd64 2.1.12-stable-10 [131 kB] Get:256 http://deb.debian.org/debian unstable/main amd64 libevent-pthreads-2.1-7t64 amd64 2.1.12-stable-10 [53.9 kB] Get:257 http://deb.debian.org/debian unstable/main amd64 libpsm-infinipath1 amd64 3.3+20.604758e7-6.3 [170 kB] Get:258 http://deb.debian.org/debian unstable/main amd64 libpsm2-2 amd64 11.2.185-2.1 [181 kB] Get:259 http://deb.debian.org/debian unstable/main amd64 librdmacm1t64 amd64 52.0-2 [70.2 kB] Get:260 http://deb.debian.org/debian unstable/main amd64 libfabric1 amd64 1.17.0-3+b1 [628 kB] Get:261 http://deb.debian.org/debian unstable/main amd64 libhwloc15 amd64 2.11.0-2 [162 kB] Get:262 http://deb.debian.org/debian unstable/main amd64 libmunge2 amd64 0.5.15-4 [19.8 kB] Get:263 http://deb.debian.org/debian unstable/main amd64 libpciaccess0 amd64 0.17-3+b1 [51.9 kB] Get:264 http://deb.debian.org/debian unstable/main amd64 libxnvctrl0 amd64 535.171.04-1 [13.8 kB] Get:265 http://deb.debian.org/debian unstable/main amd64 ocl-icd-libopencl1 amd64 2.3.2-1+b1 [40.3 kB] Get:266 http://deb.debian.org/debian unstable/main amd64 libhwloc-plugins amd64 2.11.0-2 [17.9 kB] Get:267 http://deb.debian.org/debian unstable/main amd64 libpmix2t64 amd64 5.0.3-2 [658 kB] Get:268 http://deb.debian.org/debian unstable/main amd64 libibumad3 amd64 52.0-2 [27.7 kB] Get:269 http://deb.debian.org/debian unstable/main amd64 libibmad5 amd64 52.0-2 [43.3 kB] Get:270 http://deb.debian.org/debian unstable/main amd64 libucx0 amd64 1.17.0+ds-3 [1130 kB] Get:271 http://deb.debian.org/debian unstable/main amd64 libopenmpi3t64 amd64 4.1.6-13.3 [2426 kB] Get:272 http://deb.debian.org/debian unstable/main amd64 libboost-mpi1.83.0 amd64 1.83.0-3.1 [271 kB] Get:273 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel1.83.0 amd64 1.83.0-3.1 [280 kB] Get:274 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel1.83-dev amd64 1.83.0-3.1 [284 kB] Get:275 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel-dev amd64 1.83.0.2+b2 [3728 B] Get:276 http://deb.debian.org/debian unstable/main amd64 libboost-iostreams1.83.0 amd64 1.83.0-3.1 [253 kB] Get:277 http://deb.debian.org/debian unstable/main amd64 libboost-iostreams1.83-dev amd64 1.83.0-3.1 [261 kB] Get:278 http://deb.debian.org/debian unstable/main amd64 libboost-iostreams-dev amd64 1.83.0.2+b2 [3580 B] Get:279 http://deb.debian.org/debian unstable/main amd64 libboost-json1.83.0 amd64 1.83.0-3.1 [356 kB] Get:280 http://deb.debian.org/debian unstable/main amd64 libboost-json1.83-dev amd64 1.83.0-3.1 [373 kB] Get:281 http://deb.debian.org/debian unstable/main amd64 libboost-json-dev amd64 1.83.0.2+b2 [3704 B] Get:282 http://deb.debian.org/debian unstable/main amd64 libboost-locale1.83.0 amd64 1.83.0-3.1 [472 kB] Get:283 http://deb.debian.org/debian unstable/main amd64 libboost-locale1.83-dev amd64 1.83.0-3.1 [554 kB] Get:284 http://deb.debian.org/debian unstable/main amd64 libboost-locale-dev amd64 1.83.0.2+b2 [3924 B] Get:285 http://deb.debian.org/debian unstable/main amd64 libboost-log1.83.0 amd64 1.83.0-3.1 [708 kB] Get:286 http://deb.debian.org/debian unstable/main amd64 libboost-log1.83-dev amd64 1.83.0-3.1 [879 kB] Get:287 http://deb.debian.org/debian unstable/main amd64 libboost-log-dev amd64 1.83.0.2+b2 [3796 B] Get:288 http://deb.debian.org/debian unstable/main amd64 libboost-math1.83.0 amd64 1.83.0-3.1 [523 kB] Get:289 http://deb.debian.org/debian unstable/main amd64 libboost-math1.83-dev amd64 1.83.0-3.1 [569 kB] Get:290 http://deb.debian.org/debian unstable/main amd64 libboost-math-dev amd64 1.83.0.2+b2 [3796 B] Get:291 http://deb.debian.org/debian unstable/main amd64 openmpi-common all 4.1.6-13.3 [169 kB] Get:292 http://deb.debian.org/debian unstable/main amd64 libnl-3-dev amd64 3.7.0-0.3 [99.4 kB] Get:293 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-dev amd64 3.7.0-0.3 [199 kB] Get:294 http://deb.debian.org/debian unstable/main amd64 libibverbs-dev amd64 52.0-2 [647 kB] Get:295 http://deb.debian.org/debian unstable/main amd64 libnuma-dev amd64 2.0.18-1 [36.2 kB] Get:296 http://deb.debian.org/debian unstable/main amd64 libltdl-dev amd64 2.4.7-7+b1 [164 kB] Get:297 http://deb.debian.org/debian unstable/main amd64 libhwloc-dev amd64 2.11.0-2 [251 kB] Get:298 http://deb.debian.org/debian unstable/main amd64 libevent-2.1-7t64 amd64 2.1.12-stable-10 [181 kB] Get:299 http://deb.debian.org/debian unstable/main amd64 libevent-extra-2.1-7t64 amd64 2.1.12-stable-10 [107 kB] Get:300 http://deb.debian.org/debian unstable/main amd64 libevent-openssl-2.1-7t64 amd64 2.1.12-stable-10 [60.8 kB] Get:301 http://deb.debian.org/debian unstable/main amd64 libevent-dev amd64 2.1.12-stable-10 [305 kB] Get:302 http://deb.debian.org/debian unstable/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1 [919 kB] Get:303 http://deb.debian.org/debian unstable/main amd64 libpmix-dev amd64 5.0.3-2 [3954 kB] Get:304 http://deb.debian.org/debian unstable/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [326 kB] Get:305 http://deb.debian.org/debian unstable/main amd64 libjs-jquery-ui all 1.13.2+dfsg-1 [250 kB] Get:306 http://deb.debian.org/debian unstable/main amd64 openmpi-bin amd64 4.1.6-13.3 [226 kB] Get:307 http://deb.debian.org/debian unstable/main amd64 libopenmpi-dev amd64 4.1.6-13.3 [972 kB] Get:308 http://deb.debian.org/debian unstable/main amd64 mpi-default-dev amd64 1.17 [3148 B] Get:309 http://deb.debian.org/debian unstable/main amd64 libboost-mpi1.83-dev amd64 1.83.0-3.1 [290 kB] Get:310 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-dev amd64 1.83.0.2+b2 [3680 B] Get:311 http://deb.debian.org/debian unstable/main amd64 libboost-python1.83.0 amd64 1.83.0-3.1 [306 kB] Get:312 http://deb.debian.org/debian unstable/main amd64 mpi-default-bin amd64 1.17 [2372 B] Get:313 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python1.83.0 amd64 1.83.0-3.1 [357 kB] Get:314 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python1.83-dev amd64 1.83.0-3.1 [237 kB] Get:315 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python-dev amd64 1.83.0.2+b2 [3712 B] Get:316 http://deb.debian.org/debian unstable/main amd64 libboost-nowide1.83.0 amd64 1.83.0-3.1 [234 kB] Get:317 http://deb.debian.org/debian unstable/main amd64 libboost-nowide1.83-dev amd64 1.83.0-3.1 [235 kB] Get:318 http://deb.debian.org/debian unstable/main amd64 libboost-nowide-dev amd64 1.83.0.2+b2 [3668 B] Get:319 http://deb.debian.org/debian unstable/main amd64 libboost-numpy1.83.0 amd64 1.83.0-3.1 [241 kB] Get:320 http://deb.debian.org/debian unstable/main amd64 libboost-numpy1.83-dev amd64 1.83.0-3.1 [245 kB] Get:321 http://deb.debian.org/debian unstable/main amd64 libboost-numpy-dev amd64 1.83.0.2+b2 [3644 B] Get:322 http://deb.debian.org/debian unstable/main amd64 libboost-program-options1.83.0 amd64 1.83.0-3.1 [347 kB] Get:323 http://deb.debian.org/debian unstable/main amd64 libboost-program-options1.83-dev amd64 1.83.0-3.1 [375 kB] Get:324 http://deb.debian.org/debian unstable/main amd64 libboost-program-options-dev amd64 1.83.0.2+b2 [3612 B] Get:325 http://deb.debian.org/debian unstable/main amd64 libpython3.12t64 amd64 3.12.4-3 [2114 kB] Get:326 http://deb.debian.org/debian unstable/main amd64 libexpat1-dev amd64 2.6.2-1 [155 kB] Get:327 http://deb.debian.org/debian unstable/main amd64 libpython3.12-dev amd64 3.12.4-3 [5077 kB] Get:328 http://deb.debian.org/debian unstable/main amd64 libpython3-dev amd64 3.12.4-1 [9736 B] Get:329 http://deb.debian.org/debian unstable/main amd64 python3.12-dev amd64 3.12.4-3 [499 kB] Get:330 http://deb.debian.org/debian unstable/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [116 kB] Get:331 http://deb.debian.org/debian unstable/main amd64 libjs-sphinxdoc all 7.3.7-4 [154 kB] Get:332 http://deb.debian.org/debian unstable/main amd64 python3-dev amd64 3.12.4-1 [26.2 kB] Get:333 http://deb.debian.org/debian unstable/main amd64 libboost-python1.83-dev amd64 1.83.0-3.1 [327 kB] Get:334 http://deb.debian.org/debian unstable/main amd64 libboost-python-dev amd64 1.83.0.2+b2 [3892 B] Get:335 http://deb.debian.org/debian unstable/main amd64 libboost-random1.83.0 amd64 1.83.0-3.1 [238 kB] Get:336 http://deb.debian.org/debian unstable/main amd64 libboost-random1.83-dev amd64 1.83.0-3.1 [240 kB] Get:337 http://deb.debian.org/debian unstable/main amd64 libboost-random-dev amd64 1.83.0.2+b2 [3592 B] Get:338 http://deb.debian.org/debian unstable/main amd64 libboost-regex-dev amd64 1.83.0.2+b2 [3864 B] Get:339 http://deb.debian.org/debian unstable/main amd64 libboost-serialization-dev amd64 1.83.0.2+b2 [3832 B] Get:340 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace1.83.0 amd64 1.83.0-3.1 [283 kB] Get:341 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace1.83-dev amd64 1.83.0-3.1 [245 kB] Get:342 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace-dev amd64 1.83.0.2+b2 [3592 B] Get:343 http://deb.debian.org/debian unstable/main amd64 libboost-system-dev amd64 1.83.0.2+b2 [3736 B] Get:344 http://deb.debian.org/debian unstable/main amd64 libboost-test-dev amd64 1.83.0.2+b2 [3628 B] Get:345 http://deb.debian.org/debian unstable/main amd64 libboost-thread-dev amd64 1.83.0.2+b2 [3624 B] Get:346 http://deb.debian.org/debian unstable/main amd64 libboost-timer1.83.0 amd64 1.83.0-3.1 [234 kB] Get:347 http://deb.debian.org/debian unstable/main amd64 libboost-timer1.83-dev amd64 1.83.0-3.1 [236 kB] Get:348 http://deb.debian.org/debian unstable/main amd64 libboost-timer-dev amd64 1.83.0.2+b2 [3716 B] Get:349 http://deb.debian.org/debian unstable/main amd64 libboost1.83-tools-dev amd64 1.83.0-3.1 [1529 kB] Get:350 http://deb.debian.org/debian unstable/main amd64 libboost-tools-dev amd64 1.83.0.2+b2 [3768 B] Get:351 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure1.83.0 amd64 1.83.0-3.1 [245 kB] Get:352 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure1.83-dev amd64 1.83.0-3.1 [248 kB] Get:353 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure-dev amd64 1.83.0.2+b2 [3688 B] Get:354 http://deb.debian.org/debian unstable/main amd64 libboost-url1.83.0 amd64 1.83.0-3.1 [336 kB] Get:355 http://deb.debian.org/debian unstable/main amd64 libboost-url1.83-dev amd64 1.83.0-3.1 [422 kB] Get:356 http://deb.debian.org/debian unstable/main amd64 libboost-url-dev amd64 1.83.0.2+b2 [3732 B] Get:357 http://deb.debian.org/debian unstable/main amd64 libboost-wave1.83.0 amd64 1.83.0-3.1 [437 kB] Get:358 http://deb.debian.org/debian unstable/main amd64 libboost-wave1.83-dev amd64 1.83.0-3.1 [486 kB] Get:359 http://deb.debian.org/debian unstable/main amd64 libboost-wave-dev amd64 1.83.0.2+b2 [3624 B] Get:360 http://deb.debian.org/debian unstable/main amd64 libboost-all-dev amd64 1.83.0.2+b2 [3936 B] Get:361 http://deb.debian.org/debian unstable/main amd64 libbrotli-dev amd64 1.1.0-2+b4 [313 kB] Get:362 http://deb.debian.org/debian unstable/main amd64 libbz2-dev amd64 1.0.8-5.1 [31.3 kB] Get:363 http://deb.debian.org/debian unstable/main amd64 libcairo-gobject2 amd64 1.18.0-3+b1 [129 kB] Get:364 http://deb.debian.org/debian unstable/main amd64 liblzo2-2 amd64 2.10-3 [54.4 kB] Get:365 http://deb.debian.org/debian unstable/main amd64 libcairo-script-interpreter2 amd64 1.18.0-3+b1 [58.9 kB] Get:366 http://deb.debian.org/debian unstable/main amd64 libpng-dev amd64 1.6.43-5 [360 kB] Get:367 http://deb.debian.org/debian unstable/main amd64 libfreetype-dev amd64 2.13.2+dfsg-1+b4 [608 kB] Get:368 http://deb.debian.org/debian unstable/main amd64 libpkgconf3 amd64 1.8.1-3 [36.2 kB] Get:369 http://deb.debian.org/debian unstable/main amd64 pkgconf-bin amd64 1.8.1-3 [29.9 kB] Get:370 http://deb.debian.org/debian unstable/main amd64 pkgconf amd64 1.8.1-3 [26.1 kB] Get:371 http://deb.debian.org/debian unstable/main amd64 libfontconfig-dev amd64 2.15.0-1.1 [412 kB] Get:372 http://deb.debian.org/debian unstable/main amd64 libffi-dev amd64 3.4.6-1 [60.6 kB] Get:373 http://deb.debian.org/debian unstable/main amd64 libglib2.0-data all 2.80.4-1 [1262 kB] Get:374 http://deb.debian.org/debian unstable/main amd64 libglib2.0-bin amd64 2.80.4-1 [123 kB] Get:375 http://deb.debian.org/debian unstable/main amd64 python3-packaging all 24.1-1 [45.8 kB] Get:376 http://deb.debian.org/debian unstable/main amd64 libglib2.0-dev-bin amd64 2.80.4-1 [170 kB] Get:377 http://deb.debian.org/debian unstable/main amd64 libsepol-dev amd64 3.5-2+b1 [351 kB] Get:378 http://deb.debian.org/debian unstable/main amd64 libpcre2-16-0 amd64 10.42-4+b1 [246 kB] Get:379 http://deb.debian.org/debian unstable/main amd64 libpcre2-32-0 amd64 10.42-4+b1 [234 kB] Get:380 http://deb.debian.org/debian unstable/main amd64 libpcre2-posix3 amd64 10.42-4+b1 [55.8 kB] Get:381 http://deb.debian.org/debian unstable/main amd64 libpcre2-dev amd64 10.42-4+b1 [755 kB] Get:382 http://deb.debian.org/debian unstable/main amd64 libselinux1-dev amd64 3.5-2+b3 [158 kB] Get:383 http://deb.debian.org/debian unstable/main amd64 libmount-dev amd64 2.40.2-1 [28.1 kB] Get:384 http://deb.debian.org/debian unstable/main amd64 libsysprof-capture-4-dev amd64 46.0-2 [47.3 kB] Get:385 http://deb.debian.org/debian unstable/main amd64 libgirepository-2.0-0 amd64 2.80.4-1 [136 kB] Get:386 http://deb.debian.org/debian unstable/main amd64 libglib2.0-dev amd64 2.80.4-1 [1739 kB] Get:387 http://deb.debian.org/debian unstable/main amd64 libpixman-1-dev amd64 0.42.2-1+b1 [573 kB] Get:388 http://deb.debian.org/debian unstable/main amd64 xorg-sgml-doctools all 1:1.11-1.1 [22.1 kB] Get:389 http://deb.debian.org/debian unstable/main amd64 x11proto-dev all 2024.1-1 [603 kB] Get:390 http://deb.debian.org/debian unstable/main amd64 x11proto-core-dev all 2024.1-1 [3312 B] Get:391 http://deb.debian.org/debian unstable/main amd64 libice-dev amd64 2:1.0.10-1+b1 [64.8 kB] Get:392 http://deb.debian.org/debian unstable/main amd64 libsm-dev amd64 2:1.2.3-1+b1 [36.1 kB] Get:393 http://deb.debian.org/debian unstable/main amd64 libxau-dev amd64 1:1.0.9-1+b1 [21.3 kB] Get:394 http://deb.debian.org/debian unstable/main amd64 libxdmcp-dev amd64 1:1.1.2-3+b1 [40.8 kB] Get:395 http://deb.debian.org/debian unstable/main amd64 xtrans-dev all 1.4.0-1 [98.7 kB] Get:396 http://deb.debian.org/debian unstable/main amd64 libxcb1-dev amd64 1.17.0-2 [181 kB] Get:397 http://deb.debian.org/debian unstable/main amd64 libx11-dev amd64 2:1.8.7-1+b1 [875 kB] Get:398 http://deb.debian.org/debian unstable/main amd64 libxcb-render0-dev amd64 1.17.0-2 [118 kB] Get:399 http://deb.debian.org/debian unstable/main amd64 libxcb-shm0-dev amd64 1.17.0-2 [108 kB] Get:400 http://deb.debian.org/debian unstable/main amd64 libxext-dev amd64 2:1.3.4-1+b1 [107 kB] Get:401 http://deb.debian.org/debian unstable/main amd64 libxrender-dev amd64 1:0.9.10-1.1+b1 [35.8 kB] Get:402 http://deb.debian.org/debian unstable/main amd64 libcairo2-dev amd64 1.18.0-3+b1 [43.2 kB] Get:403 http://deb.debian.org/debian unstable/main amd64 libcloudproviders0 amd64 0.3.6-1 [28.9 kB] Get:404 http://deb.debian.org/debian unstable/main amd64 libcolord2 amd64 1.4.7-1+b1 [139 kB] Get:405 http://deb.debian.org/debian unstable/main amd64 libcommons-parent-java all 56-1 [10.8 kB] Get:406 http://deb.debian.org/debian unstable/main amd64 libcommons-logging-java all 1.3.0-1 [68.6 kB] Get:407 http://deb.debian.org/debian unstable/main amd64 libcoordgen3 amd64 3.0.2-1+b1 [218 kB] Get:408 http://deb.debian.org/debian unstable/main amd64 libcoordgen-dev amd64 3.0.2-1+b1 [46.9 kB] Get:409 http://deb.debian.org/debian unstable/main amd64 libdrm-intel1 amd64 2.4.122-1 [63.6 kB] Get:410 http://deb.debian.org/debian unstable/main amd64 libdrm-radeon1 amd64 2.4.122-1 [22.3 kB] Get:411 http://deb.debian.org/debian unstable/main amd64 libeigen3-dev all 3.4.0-4 [1041 kB] Get:412 http://deb.debian.org/debian unstable/main amd64 libepoxy0 amd64 1.5.10-1+b2 [191 kB] Get:413 http://deb.debian.org/debian unstable/main amd64 libfontbox-java all 1:1.8.16-5 [211 kB] Get:414 http://deb.debian.org/debian unstable/main amd64 libglvnd0 amd64 1.7.0-1+b1 [56.3 kB] Get:415 http://deb.debian.org/debian unstable/main amd64 libglapi-mesa amd64 24.1.5-3 [37.1 kB] Get:416 http://deb.debian.org/debian unstable/main amd64 libx11-xcb1 amd64 2:1.8.7-1+b1 [232 kB] Get:417 http://deb.debian.org/debian unstable/main amd64 libxcb-dri2-0 amd64 1.17.0-2 [106 kB] Get:418 http://deb.debian.org/debian unstable/main amd64 libxcb-dri3-0 amd64 1.17.0-2 [107 kB] Get:419 http://deb.debian.org/debian unstable/main amd64 libxcb-glx0 amd64 1.17.0-2 [122 kB] Get:420 http://deb.debian.org/debian unstable/main amd64 libxcb-present0 amd64 1.17.0-2 [105 kB] Get:421 http://deb.debian.org/debian unstable/main amd64 libxcb-randr0 amd64 1.17.0-2 [116 kB] Get:422 http://deb.debian.org/debian unstable/main amd64 libxcb-sync1 amd64 1.17.0-2 [108 kB] Get:423 http://deb.debian.org/debian unstable/main amd64 libxcb-xfixes0 amd64 1.17.0-2 [109 kB] Get:424 http://deb.debian.org/debian unstable/main amd64 libxfixes3 amd64 1:6.0.0-2+b1 [20.3 kB] Get:425 http://deb.debian.org/debian unstable/main amd64 libxshmfence1 amd64 1.3-1+b1 [8852 B] Get:426 http://deb.debian.org/debian unstable/main amd64 libxxf86vm1 amd64 1:1.1.4-1+b2 [20.8 kB] Get:427 http://deb.debian.org/debian unstable/main amd64 libvulkan1 amd64 1.3.283.0-1 [125 kB] Get:428 http://deb.debian.org/debian unstable/main amd64 libsensors-config all 1:3.6.0-10 [14.6 kB] Get:429 http://deb.debian.org/debian unstable/main amd64 libsensors5 amd64 1:3.6.0-10 [34.7 kB] Get:430 http://deb.debian.org/debian unstable/main amd64 libgl1-mesa-dri amd64 24.1.5-3 [8717 kB] Get:431 http://deb.debian.org/debian unstable/main amd64 libglx-mesa0 amd64 24.1.5-3 [153 kB] Get:432 http://deb.debian.org/debian unstable/main amd64 libglx0 amd64 1.7.0-1+b1 [35.0 kB] Get:433 http://deb.debian.org/debian unstable/main amd64 libgl1 amd64 1.7.0-1+b1 [89.8 kB] Get:434 http://deb.debian.org/debian unstable/main amd64 libglx-dev amd64 1.7.0-1+b1 [15.8 kB] Get:435 http://deb.debian.org/debian unstable/main amd64 libgl-dev amd64 1.7.0-1+b1 [101 kB] Get:436 http://deb.debian.org/debian unstable/main amd64 libopengl0 amd64 1.7.0-1+b1 [31.1 kB] Get:437 http://deb.debian.org/debian unstable/main amd64 libglu1-mesa amd64 9.0.2-1.1+b1 [180 kB] Get:438 http://deb.debian.org/debian unstable/main amd64 libopengl-dev amd64 1.7.0-1+b1 [5380 B] Get:439 http://deb.debian.org/debian unstable/main amd64 libglu1-mesa-dev amd64 9.0.2-1.1+b1 [219 kB] Get:440 http://deb.debian.org/debian unstable/main amd64 libwayland-client0 amd64 1.23.0-1 [26.4 kB] Get:441 http://deb.debian.org/debian unstable/main amd64 libwayland-cursor0 amd64 1.23.0-1 [11.3 kB] Get:442 http://deb.debian.org/debian unstable/main amd64 libwayland-egl1 amd64 1.23.0-1 [5392 B] Get:443 http://deb.debian.org/debian unstable/main amd64 libxcomposite1 amd64 1:0.4.5-1+b1 [14.9 kB] Get:444 http://deb.debian.org/debian unstable/main amd64 libxcursor1 amd64 1:1.2.2-1 [37.1 kB] Get:445 http://deb.debian.org/debian unstable/main amd64 libxdamage1 amd64 1:1.1.6-1+b1 [15.5 kB] Get:446 http://deb.debian.org/debian unstable/main amd64 libxinerama1 amd64 2:1.1.4-3+b1 [16.0 kB] Get:447 http://deb.debian.org/debian unstable/main amd64 xkb-data all 2.42-1 [790 kB] Get:448 http://deb.debian.org/debian unstable/main amd64 libxkbcommon0 amd64 1.6.0-1+b1 [109 kB] Get:449 http://deb.debian.org/debian unstable/main amd64 libxrandr2 amd64 2:1.5.4-1 [36.1 kB] Get:450 http://deb.debian.org/debian unstable/main amd64 libgtk-3-common all 3.24.43-1 [4657 kB] Get:451 http://deb.debian.org/debian unstable/main amd64 libgtk-3-0t64 amd64 3.24.43-1 [2728 kB] Get:452 http://deb.debian.org/debian unstable/main amd64 libinchi1 amd64 1.03+dfsg-4+b2 [436 kB] Get:453 http://deb.debian.org/debian unstable/main amd64 libinchi-dev amd64 1.03+dfsg-4+b2 [15.5 kB] Get:454 http://deb.debian.org/debian unstable/main amd64 libkpathsea6 amd64 2024.20240313.70630+ds-4 [157 kB] Get:455 http://deb.debian.org/debian unstable/main amd64 liblzma-dev amd64 5.6.2-2 [299 kB] Get:456 http://deb.debian.org/debian unstable/main amd64 libmaeparser1 amd64 1.3.1-1+b1 [93.6 kB] Get:457 http://deb.debian.org/debian unstable/main amd64 libmaeparser-dev amd64 1.3.1-1+b1 [13.6 kB] Get:458 http://deb.debian.org/debian unstable/main amd64 libmpfi0 amd64 1.5.4+ds-3 [35.1 kB] Get:459 http://deb.debian.org/debian unstable/main amd64 libnotify4 amd64 0.8.3-1+b1 [25.9 kB] Get:460 http://deb.debian.org/debian unstable/main amd64 libpaper-utils amd64 1.1.29+b1 [9176 B] Get:461 http://deb.debian.org/debian unstable/main amd64 libpdfbox-java all 1:1.8.16-5 [5527 kB] Get:462 http://deb.debian.org/debian unstable/main amd64 libpotrace0 amd64 1.16-2+b1 [25.2 kB] Get:463 http://deb.debian.org/debian unstable/main amd64 libptexenc1 amd64 2024.20240313.70630+ds-4 [49.1 kB] Get:464 http://deb.debian.org/debian unstable/main amd64 libsynctex2 amd64 2024.20240313.70630+ds-4 [62.5 kB] Get:465 http://deb.debian.org/debian unstable/main amd64 libteckit0 amd64 2.5.12+ds1-1 [339 kB] Get:466 http://deb.debian.org/debian unstable/main amd64 libtexlua53-5 amd64 2024.20240313.70630+ds-4 [114 kB] Get:467 http://deb.debian.org/debian unstable/main amd64 libwxbase3.2-1t64 amd64 3.2.5+dfsg-1 [1015 kB] Get:468 http://deb.debian.org/debian unstable/main amd64 libxtst6 amd64 2:1.2.3-1.1+b1 [25.9 kB] Get:469 http://deb.debian.org/debian unstable/main amd64 libwxgtk3.2-1t64 amd64 3.2.5+dfsg-1 [4565 kB] Get:470 http://deb.debian.org/debian unstable/main amd64 libwxgtk-gl3.2-1t64 amd64 3.2.5+dfsg-1 [83.3 kB] Get:471 http://deb.debian.org/debian unstable/main amd64 wx-common amd64 3.2.5+dfsg-1 [118 kB] Get:472 http://deb.debian.org/debian unstable/main amd64 wx3.2-headers all 3.2.5+dfsg-1 [1127 kB] Get:473 http://deb.debian.org/debian unstable/main amd64 libwxgtk3.2-dev amd64 3.2.5+dfsg-1 [79.5 kB] Get:474 http://deb.debian.org/debian unstable/main amd64 libxml2-dev amd64 2.12.7+dfsg-3+b1 [145 kB] Get:475 http://deb.debian.org/debian unstable/main amd64 libzzip-0-13t64 amd64 0.13.72+dfsg.1-1.3 [56.2 kB] Get:476 http://deb.debian.org/debian unstable/main amd64 tex-common all 6.18 [32.5 kB] Get:477 http://deb.debian.org/debian unstable/main amd64 preview-latex-style all 13.2-1 [350 kB] Get:478 http://deb.debian.org/debian unstable/main amd64 python3-all amd64 3.12.4-1 [1044 B] Get:479 http://deb.debian.org/debian unstable/main amd64 rapidjson-dev all 1.1.0+dfsg2-7.3 [98.0 kB] Get:480 http://deb.debian.org/debian unstable/main amd64 swig amd64 4.2.1-1 [1437 kB] Get:481 http://deb.debian.org/debian unstable/main amd64 t1utils amd64 1.41-4 [62.1 kB] Get:482 http://deb.debian.org/debian unstable/main amd64 texlive-binaries amd64 2024.20240313.70630+ds-4 [8493 kB] Get:483 http://deb.debian.org/debian unstable/main amd64 xdg-utils all 1.1.3-4.1 [75.5 kB] Get:484 http://deb.debian.org/debian unstable/main amd64 texlive-base all 2024.20240706-1 [22.7 MB] Get:485 http://deb.debian.org/debian unstable/main amd64 texlive-latex-base all 2024.20240706-1 [1274 kB] Get:486 http://deb.debian.org/debian unstable/main amd64 texlive-latex-recommended all 2024.20240706-1 [8847 kB] Get:487 http://deb.debian.org/debian unstable/main amd64 texlive-pictures all 2024.20240706-1 [17.0 MB] Get:488 http://deb.debian.org/debian unstable/main amd64 texlive-latex-extra all 2024.20240706-2 [20.0 MB] debconf: delaying package configuration, since apt-utils is not installed Fetched 404 MB in 2s (167 MB/s) Selecting previously unselected package mount. (Reading database ... 22966 files and directories currently installed.) Preparing to unpack .../mount_2.40.2-1_amd64.deb ... Unpacking mount (2.40.2-1) ... Selecting previously unselected package libapparmor1:amd64. Preparing to unpack .../libapparmor1_3.1.7-1+b1_amd64.deb ... Unpacking libapparmor1:amd64 (3.1.7-1+b1) ... Selecting previously unselected package libsystemd-shared:amd64. Preparing to unpack .../libsystemd-shared_256.4-2_amd64.deb ... Unpacking libsystemd-shared:amd64 (256.4-2) ... Selecting previously unselected package systemd. Preparing to unpack .../systemd_256.4-2_amd64.deb ... Unpacking systemd (256.4-2) ... Setting up libapparmor1:amd64 (3.1.7-1+b1) ... Setting up libsystemd-shared:amd64 (256.4-2) ... Setting up mount (2.40.2-1) ... Setting up systemd (256.4-2) ... Created symlink '/etc/systemd/system/getty.target.wants/getty@tty1.service' → '/usr/lib/systemd/system/getty@.service'. Created symlink '/etc/systemd/system/multi-user.target.wants/remote-fs.target' → '/usr/lib/systemd/system/remote-fs.target'. Created symlink '/etc/systemd/system/sysinit.target.wants/systemd-pstore.service' → '/usr/lib/systemd/system/systemd-pstore.service'. Initializing machine ID from random generator. /usr/lib/tmpfiles.d/legacy.conf:13: Duplicate line for path "/run/lock", ignoring. Selecting previously unselected package systemd-sysv. (Reading database ... 23955 files and directories currently installed.) Preparing to unpack .../00-systemd-sysv_256.4-2_amd64.deb ... Unpacking systemd-sysv (256.4-2) ... Selecting previously unselected package libdbus-1-3:amd64. Preparing to unpack .../01-libdbus-1-3_1.14.10-4+b1_amd64.deb ... Unpacking libdbus-1-3:amd64 (1.14.10-4+b1) ... Selecting previously unselected package dbus-bin. Preparing to unpack .../02-dbus-bin_1.14.10-4+b1_amd64.deb ... Unpacking dbus-bin (1.14.10-4+b1) ... 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Setting up libdav1d7:amd64 (1.4.3-1) ... Setting up sensible-utils (0.0.24) ... Setting up ocl-icd-libopencl1:amd64 (2.3.2-1+b1) ... Setting up libxshmfence1:amd64 (1.3-1+b1) ... Setting up libboost-exception1.83-dev:amd64 (1.83.0-3.1) ... Setting up at-spi2-common (2.52.0-1) ... Setting up librhash0:amd64 (1.4.3-3+b1) ... Setting up libtiff6:amd64 (4.5.1+git230720-4) ... Setting up libxcb-randr0:amd64 (1.17.0-2) ... Setting up libboost-stacktrace-dev:amd64 (1.83.0.2+b2) ... Setting up dbus-session-bus-common (1.14.10-4) ... Setting up librav1e0.7:amd64 (0.7.1-4) ... Setting up libuchardet0:amd64 (0.0.8-1+b1) ... Setting up procps (2:4.0.4-5) ... Setting up libnl-3-200:amd64 (3.7.0-0.3) ... Setting up libboost-graph1.83.0:amd64 (1.83.0-3.1) ... Setting up libpsm2-2 (11.2.185-2.1) ... Setting up openmpi-common (4.1.6-13.3) ... Setting up fonts-lmodern (2.005-1) ... Setting up libboost-container1.83.0:amd64 (1.83.0-3.1) ... Setting up libopenjp2-7:amd64 (2.5.0-2+b3) ... Setting up libx11-6:amd64 (2:1.8.7-1+b1) ... Setting up libthai-data (0.1.29-2) ... Setting up xorg-sgml-doctools (1:1.11-1.1) ... Setting up netbase (6.4) ... Configuration file '/etc/protocols' ==> File on system created by you or by a script. ==> File also in package provided by package maintainer. ==> Using current old file as you requested. Configuration file '/etc/services' ==> File on system created by you or by a script. ==> File also in package provided by package maintainer. ==> Using current old file as you requested. Setting up libabsl20230802:amd64 (20230802.1-4) ... Setting up libgts-0.7-5t64:amd64 (0.7.6+darcs121130-5.2) ... Setting up libboost-type-erasure1.83.0:amd64 (1.83.0-3.1) ... Setting up cmake-data (3.30.2-1) ... Setting up libcdt5:amd64 (2.42.4-1) ... Setting up libkrb5-3:amd64 (1.21.3-3) ... Setting up libcgraph6:amd64 (2.42.4-1) ... Setting up libboost-dev:amd64 (1.83.0.2+b2) ... Setting up libevent-core-2.1-7t64:amd64 (2.1.12-stable-10) ... Setting up libglu1-mesa:amd64 (9.0.2-1.1+b1) ... Setting up libwayland-egl1:amd64 (1.23.0-1) ... Setting up libboost-system1.83-dev:amd64 (1.83.0-3.1) ... Setting up libpsm-infinipath1 (3.3+20.604758e7-6.3) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up libssh2-1t64:amd64 (1.11.0-7) ... Setting up libboost-math1.83.0:amd64 (1.83.0-3.1) ... Setting up libopengl-dev:amd64 (1.7.0-1+b1) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up libcoordgen3:amd64 (3.0.2-1+b1) ... Setting up dbus-system-bus-common (1.14.10-4) ... Setting up libfido2-1:amd64 (1.15.0-1) ... Setting up libde265-0:amd64 (1.0.15-1+b2) ... Setting up libgfortran-13-dev:amd64 (13.3.0-4) ... Setting up libdrm-common (2.4.122-1) ... Setting up libyuv0:amd64 (0.0.1888.20240710-3) ... Setting up libxcomposite1:amd64 (1:0.4.5-1+b1) ... Setting up libicu-dev:amd64 (72.1-5) ... Setting up libxml2:amd64 (2.12.7+dfsg-3+b1) ... Setting up xdg-utils (1.1.3-4.1) ... update-alternatives: using /usr/bin/xdg-open to provide /usr/bin/open (open) in auto mode Setting up dbus-bin (1.14.10-4+b1) ... Setting up libbrotli-dev:amd64 (1.1.0-2+b4) ... Setting up libboost1.83-tools-dev (1.83.0-3.1) ... Setting up libsynctex2:amd64 (2024.20240313.70630+ds-4) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up libinchi1 (1.03+dfsg-4+b2) ... Setting up libbz2-dev:amd64 (1.0.8-5.1) ... Setting up libxkbcommon0:amd64 (1.6.0-1+b1) ... Setting up libpotrace0:amd64 (1.16-2+b1) ... Setting up libwayland-client0:amd64 (1.23.0-1) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up x11proto-dev (2024.1-1) ... Setting up libfile-stripnondeterminism-perl (1.14.0-1) ... Setting up libxcb-dri3-0:amd64 (1.17.0-2) ... Setting up libblkid-dev:amd64 (2.40.2-1) ... Setting up libx11-xcb1:amd64 (2:1.8.7-1+b1) ... Setting up libice6:amd64 (2:1.0.10-1+b1) ... Setting up libinchi-dev (1.03+dfsg-4+b2) ... Setting up libboost-wave1.83.0:amd64 (1.83.0-3.1) ... Setting up gettext (0.22.5-2) ... Setting up libboost-coroutine1.83.0:amd64 (1.83.0-3.1) ... Setting up libxdamage1:amd64 (1:1.1.6-1+b1) ... Setting up libatk1.0-0t64:amd64 (2.52.0-1) ... Setting up libpdfbox-java (1:1.8.16-5) ... Setting up libxau-dev:amd64 (1:1.0.9-1+b1) ... Setting up libboost-chrono1.83-dev:amd64 (1.83.0-3.1) ... Setting up libpython3.12-stdlib:amd64 (3.12.4-3) ... Setting up libxpm4:amd64 (1:3.5.17-1+b1) ... Setting up libpcre2-dev:amd64 (10.42-4+b1) ... Setting up libxrender1:amd64 (1:0.9.10-1.1+b1) ... Setting up libice-dev:amd64 (2:1.0.10-1+b1) ... Setting up libboost-math1.83-dev:amd64 (1.83.0-3.1) ... Setting up libtool (2.4.7-7) ... Setting up libgirepository-2.0-0:amd64 (2.80.4-1) ... Setting up libboost-chrono-dev:amd64 (1.83.0.2+b2) ... Setting up libselinux1-dev:amd64 (3.5-2+b3) ... Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10) ... Setting up libboost-log1.83.0 (1.83.0-3.1) ... Setting up libboost-math-dev:amd64 (1.83.0.2+b2) ... Setting up python3.12 (3.12.4-3) ... Setting up libevent-openssl-2.1-7t64:amd64 (2.1.12-stable-10) ... Setting up libboost-system-dev:amd64 (1.83.0.2+b2) ... Setting up libpng-dev:amd64 (1.6.43-5) ... Setting up libcommons-parent-java (56-1) ... Setting up libavahi-common3:amd64 (0.8-13+b2) ... Setting up libboost-serialization1.83-dev:amd64 (1.83.0-3.1) ... Setting up libboost-locale1.83.0:amd64 (1.83.0-3.1) ... Setting up libcloudproviders0:amd64 (0.3.6-1) ... Setting up libcommons-logging-java (1.3.0-1) ... Setting up libxext6:amd64 (2:1.3.4-1+b1) ... Setting up libglib2.0-bin (2.80.4-1) ... Setting up libboost-test1.83-dev:amd64 (1.83.0-3.1) ... Setting up libboost-url1.83-dev:amd64 (1.83.0-3.1) ... Setting up libboost-tools-dev (1.83.0.2+b2) ... Setting up libboost-filesystem1.83-dev:amd64 (1.83.0-3.1) ... Setting up dbus-daemon (1.14.10-4+b1) ... Setting up libboost-exception-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-nowide-dev (1.83.0.2+b2) ... Setting up gfortran-13-x86-64-linux-gnu (13.3.0-4) ... Setting up libcolord2:amd64 (1.4.7-1+b1) ... Setting up pkgconf:amd64 (1.8.1-3) ... Setting up libxxf86vm1:amd64 (1:1.1.4-1+b2) ... Setting up intltool-debian (0.35.0+20060710.6) ... Setting up libnuma-dev:amd64 (2.0.18-1) ... Setting up libnl-route-3-200:amd64 (3.7.0-0.3) ... Setting up libmaeparser1:amd64 (1.3.1-1+b1) ... Setting up libllvm16t64:amd64 (1:16.0.6-27+b1) ... Setting up libxnvctrl0:amd64 (535.171.04-1) ... Setting up libboost-test-dev:amd64 (1.83.0.2+b2) ... Setting up libdconf1:amd64 (0.40.0-4+b2) ... Setting up libpython3.12t64:amd64 (3.12.4-3) ... Setting up dh-autoreconf (20) ... Setting up libltdl-dev:amd64 (2.4.7-7+b1) ... Setting up libthai0:amd64 (0.1.29-2) ... 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Setting up libboost-regex1.83-dev:amd64 (1.83.0-3.1) ... Setting up libgav1-1:amd64 (0.19.0-2+b1) ... Setting up libboost-random1.83-dev:amd64 (1.83.0-3.1) ... Setting up libboost-serialization-dev:amd64 (1.83.0.2+b2) ... Setting up ucf (3.0043+nmu1) ... Setting up libboost-date-time-dev:amd64 (1.83.0.2+b2) ... Setting up libjs-sphinxdoc (7.3.7-4) ... Setting up libevent-extra-2.1-7t64:amd64 (2.1.12-stable-10) ... Setting up dh-strip-nondeterminism (1.14.0-1) ... Setting up libgvpr2:amd64 (2.42.4-1) ... Setting up libdrm2:amd64 (2.4.122-1) ... Setting up libnl-3-dev:amd64 (3.7.0-0.3) ... Setting up groff-base (1.23.0-5) ... Setting up libwayland-cursor0:amd64 (1.23.0-1) ... Setting up libpam-systemd:amd64 (256.4-2) ... Setting up libharfbuzz0b:amd64 (8.3.0-2+b1) ... Setting up libgdk-pixbuf-2.0-0:amd64 (2.42.12+dfsg-1) ... Setting up libboost-url-dev:amd64 (1.83.0.2+b2) ... Setting up libhwloc-dev:amd64 (2.11.0-2) ... Setting up libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3+b1) ... Setting up libcoordgen-dev:amd64 (3.0.2-1+b1) ... Setting up libboost-regex-dev:amd64 (1.83.0.2+b2) ... Setting up libsm6:amd64 (2:1.2.3-1+b1) ... Setting up libarchive13t64:amd64 (3.7.2-2.1) ... Setting up libavahi-client3:amd64 (0.8-13+b2) ... Setting up libmount-dev:amd64 (2.40.2-1) ... Setting up libboost-timer-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-filesystem-dev:amd64 (1.83.0.2+b2) ... Setting up libpython3-stdlib:amd64 (3.12.4-1) ... Setting up libdrm-amdgpu1:amd64 (2.4.122-1) ... Setting up libmaeparser-dev:amd64 (1.3.1-1+b1) ... Setting up libboost-thread1.83-dev:amd64 (1.83.0-3.1) ... Setting up libpaper1:amd64 (1.1.29+b1) ... Creating config file /etc/papersize with new version Setting up gtk-update-icon-cache (3.24.43-1) ... Setting up libibverbs1:amd64 (52.0-2) ... Setting up libavif16:amd64 (1.1.0-3) ... Setting up libboost-json1.83-dev:amd64 (1.83.0-3.1) ... Setting up libxcb1-dev:amd64 (1.17.0-2) ... Setting up libboost-wave1.83-dev:amd64 (1.83.0-3.1) ... Setting up libboost-locale1.83-dev:amd64 (1.83.0-3.1) ... Setting up libxi6:amd64 (2:1.8.1-1) ... Setting up libcurl4t64:amd64 (8.9.1-1) ... Setting up ibverbs-providers:amd64 (52.0-2) ... Setting up libsm-dev:amd64 (2:1.2.3-1+b1) ... Setting up libdrm-radeon1:amd64 (2.4.122-1) ... Setting up libboost-iostreams1.83-dev:amd64 (1.83.0-3.1) ... Setting up openssh-client (1:9.8p1-2) ... Setting up libxtst6:amd64 (2:1.2.3-1.1+b1) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up libxcursor1:amd64 (1:1.2.2-1) ... Setting up libdrm-intel1:amd64 (2.4.122-1) ... Setting up libgl1-mesa-dri:amd64 (24.1.5-3) ... Setting up libboost-type-erasure1.83-dev:amd64 (1.83.0-3.1) ... Setting up libx11-dev:amd64 (2:1.8.7-1+b1) ... Setting up libboost-random-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-locale-dev:amd64 (1.83.0.2+b2) ... Setting up python3 (3.12.4-1) ... Setting up libpython3.12-dev:amd64 (3.12.4-3) ... Setting up libboost-wave-dev:amd64 (1.83.0.2+b2) ... Setting up libpaper-utils (1.1.29+b1) ... Setting up libboost-iostreams-dev:amd64 (1.83.0.2+b2) ... Setting up libclang1-16t64 (1:16.0.6-27+b1) ... Setting up xfonts-utils (1:7.7+6) ... Setting up libhwloc-plugins:amd64 (2.11.0-2) ... Setting up man-db (2.12.1-2) ... Not building database; man-db/auto-update is not 'true'. Created symlink '/etc/systemd/system/timers.target.wants/man-db.timer' → '/usr/lib/systemd/system/man-db.timer'. Setting up libclang-cpp16t64 (1:16.0.6-27+b1) ... Setting up libboost-graph1.83-dev:amd64 (1.83.0-3.1) ... Setting up libboost-container-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-type-erasure-dev:amd64 (1.83.0.2+b2) ... Setting up libfreetype-dev:amd64 (2.13.2+dfsg-1+b4) ... Setting up libboost-context1.83-dev:amd64 (1.83.0-3.1) ... Setting up tex-common (6.18) ... update-language: texlive-base not installed and configured, doing nothing! Setting up libnl-route-3-dev:amd64 (3.7.0-0.3) ... Setting up libboost-coroutine1.83-dev:amd64 (1.83.0-3.1) ... Setting up libxcb-shm0-dev:amd64 (1.17.0-2) ... Setting up dbus-user-session (1.14.10-4+b1) ... Setting up doxygen (1.9.8+ds-2+b1) ... Setting up python3-packaging (24.1-1) ... Setting up adwaita-icon-theme (46.0-1) ... update-alternatives: using /usr/share/icons/Adwaita/cursor.theme to provide /usr/share/icons/default/index.theme (x-cursor-theme) in auto mode Setting up libboost-fiber1.83-dev:amd64 (1.83.0-3.1) ... Setting up libnotify4:amd64 (0.8.3-1+b1) ... Setting up libatspi2.0-0t64:amd64 (2.52.0-1) ... Setting up libraqm0:amd64 (0.10.1-1+b1) ... Setting up libxt6t64:amd64 (1:1.2.1-1.2) ... Setting up libevent-dev (2.1.12-stable-10) ... Setting up python3.12-dev (3.12.4-3) ... Setting up libxcb-render0-dev:amd64 (1.17.0-2) ... Setting up libpmix2t64:amd64 (5.0.3-2) ... Setting up libxext-dev:amd64 (2:1.3.4-1+b1) ... Setting up cmake (3.30.2-1) ... Setting up librdmacm1t64:amd64 (52.0-2) ... Setting up libboost-coroutine-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-log1.83-dev (1.83.0-3.1) ... Setting up libboost-json-dev:amd64 (1.83.0.2+b2) ... Setting up libwxbase3.2-1t64:amd64 (3.2.5+dfsg-1) ... Setting up libxrender-dev:amd64 (1:0.9.10-1.1+b1) ... Setting up libboost-log-dev (1.83.0.2+b2) ... Setting up libcups2t64:amd64 (2.4.10-1) ... Setting up libpmix-dev:amd64 (5.0.3-2) ... Setting up libhsakmt1:amd64 (5.7.0-1) ... Setting up libboost-thread-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-fiber-dev:amd64 (1.83.0.2+b2) ... Setting up python3-pkg-resources (70.3.0-2) ... Setting up libatk-bridge2.0-0t64:amd64 (2.52.0-1) ... Setting up libfabric1:amd64 (1.17.0-3+b1) ... Setting up libglib2.0-dev-bin (2.80.4-1) ... Setting up wx-common (3.2.5+dfsg-1) ... Setting up libboost-graph-dev:amd64 (1.83.0.2+b2) ... Setting up libxmu6:amd64 (2:1.1.3-3+b2) ... Setting up libglx-mesa0:amd64 (24.1.5-3) ... Setting up libpython3-dev:amd64 (3.12.4-1) ... Setting up python3-setuptools (70.3.0-2) ... Setting up libglx0:amd64 (1.7.0-1+b1) ... Setting up preview-latex-style (13.2-1) ... Setting up python3-all (3.12.4-1) ... Setting up debhelper (13.16) ... Setting up dconf-service (0.40.0-4+b2) ... Setting up libxaw7:amd64 (2:1.0.14-1+b2) ... Setting up libboost-context-dev:amd64 (1.83.0.2+b2) ... Setting up fonts-urw-base35 (20200910-8) ... Setting up libibverbs-dev:amd64 (52.0-2) ... Setting up libgl1:amd64 (1.7.0-1+b1) ... Setting up libglib2.0-dev:amd64 (2.80.4-1) ... Setting up python3-dev (3.12.4-1) ... Setting up libboost-python1.83-dev (1.83.0-3.1) ... Setting up libhsa-runtime64-1 (5.7.1-2) ... Setting up libglx-dev:amd64 (1.7.0-1+b1) ... Setting up libgl-dev:amd64 (1.7.0-1+b1) ... Setting up dh-python (6.20240603) ... Setting up libgs10-common (10.03.1~dfsg-2) ... Setting up dconf-gsettings-backend:amd64 (0.40.0-4+b2) ... Setting up fontconfig-config (2.15.0-1.1) ... Setting up libboost-python-dev (1.83.0.2+b2) ... Setting up libamdhip64-5 (5.7.1-4) ... Setting up libglu1-mesa-dev:amd64 (9.0.2-1.1+b1) ... Setting up libfontconfig1:amd64 (2.15.0-1.1) ... Setting up libgtk-3-common (3.24.43-1) ... Setting up libgs10:amd64 (10.03.1~dfsg-2) ... Setting up fontconfig (2.15.0-1.1) ... Regenerating fonts cache... done. Setting up libucx0:amd64 (1.17.0+ds-3) ... Setting up libfontconfig-dev:amd64 (2.15.0-1.1) ... Setting up libpango-1.0-0:amd64 (1.54.0+ds-1) ... Setting up ghostscript (10.03.1~dfsg-2) ... Setting up libcairo2:amd64 (1.18.0-3+b1) ... Setting up libopenmpi3t64:amd64 (4.1.6-13.3) ... Setting up texlive-binaries (2024.20240313.70630+ds-4) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Setting up libcairo-gobject2:amd64 (1.18.0-3+b1) ... Setting up libpangoft2-1.0-0:amd64 (1.54.0+ds-1) ... Setting up libboost-mpi1.83.0 (1.83.0-3.1) ... Setting up texlive-base (2024.20240706-1) ... tl-paper: setting paper size for dvips to a4: /var/lib/texmf/dvips/config/config-paper.ps tl-paper: setting paper size for dvipdfmx to a4: /var/lib/texmf/dvipdfmx/dvipdfmx-paper.cfg tl-paper: setting paper size for xdvi to a4: /var/lib/texmf/xdvi/XDvi-paper tl-paper: setting paper size for pdftex to a4: /var/lib/texmf/tex/generic/tex-ini-files/pdftexconfig.tex Setting up openmpi-bin (4.1.6-13.3) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up libpangocairo-1.0-0:amd64 (1.54.0+ds-1) ... Setting up libcairo-script-interpreter2:amd64 (1.18.0-3+b1) ... Setting up libboost-graph-parallel1.83.0 (1.83.0-3.1) ... Setting up mpi-default-bin (1.17) ... Setting up texlive-latex-base (2024.20240706-1) ... Setting up texlive-latex-recommended (2024.20240706-1) ... Setting up libgtk-3-0t64:amd64 (3.24.43-1) ... Setting up texlive-pictures (2024.20240706-1) ... Setting up libcairo2-dev:amd64 (1.18.0-3+b1) ... Setting up libopenmpi-dev:amd64 (4.1.6-13.3) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openmpi/include to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Setting up libboost-graph-parallel1.83-dev (1.83.0-3.1) ... Setting up libwxgtk3.2-1t64:amd64 (3.2.5+dfsg-1) ... Setting up libwxgtk-gl3.2-1t64:amd64 (3.2.5+dfsg-1) ... Setting up libboost-mpi-python1.83.0 (1.83.0-3.1) ... Setting up texlive-latex-extra (2024.20240706-2) ... Setting up libwxgtk3.2-dev:amd64 (3.2.5+dfsg-1) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/wx/config/gtk3-unicode-3.2 to provide /usr/bin/wx-config (wx-config) in auto mode Setting up libboost-graph-parallel-dev (1.83.0.2+b2) ... Setting up mpi-default-dev (1.17) ... Setting up libboost-mpi1.83-dev (1.83.0-3.1) ... Setting up libboost-mpi-dev (1.83.0.2+b2) ... Setting up libboost-mpi-python1.83-dev (1.83.0-3.1) ... Setting up libboost-mpi-python-dev (1.83.0.2+b2) ... Setting up libboost-all-dev (1.83.0.2+b2) ... Setting up libheif-plugin-libde265:amd64 (1.18.1-1) ... Setting up libheif1:amd64 (1.18.1-1) ... Setting up libgd3:amd64 (2.3.3-12) ... Setting up libgvc6 (2.42.4-1) ... Setting up libheif-plugin-dav1d:amd64 (1.18.1-1) ... Setting up graphviz (2.42.4-1) ... Setting up sbuild-build-depends-main-dummy (0.invalid.0) ... Processing triggers for libc-bin (2.39-6) ... Processing triggers for systemd (256.4-2) ... Processing triggers for tex-common (6.18) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Building format(s) --all. This may take some time... done. +------------------------------------------------------------------------------+ | Check architectures | +------------------------------------------------------------------------------+ Arch check ok (amd64 included in any all) +------------------------------------------------------------------------------+ | Build environment | +------------------------------------------------------------------------------+ Kernel: Linux 6.9.7-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.9.7-1 (2024-06-27) amd64 (x86_64) Toolchain package versions: binutils_2.42.90.20240720-2 dpkg-dev_1.22.11 g++-13_13.3.0-4 g++-14_14.2.0-1 gcc-13_13.3.0-4 gcc-14_14.2.0-1 libc6-dev_2.39-6 libstdc++-13-dev_13.3.0-4 libstdc++-14-dev_14.2.0-1 libstdc++6_14.2.0-1 linux-libc-dev_6.9.12-1 Package versions: adduser_3.137 adwaita-icon-theme_46.0-1 apt_2.9.7 at-spi2-common_2.52.0-1 autoconf_2.71-3 automake_1:1.16.5-1.3 autopoint_0.22.5-2 autotools-dev_20220109.1 base-files_13.4 base-passwd_3.6.4 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texlive-latex-extra_2024.20240706-2 texlive-latex-recommended_2024.20240706-1 texlive-pictures_2024.20240706-1 tzdata_2024a-4 ucf_3.0043+nmu1 usr-is-merged_39 util-linux_2.40.2-1 uuid-dev_2.40.2-1 wx-common_3.2.5+dfsg-1 wx3.2-headers_3.2.5+dfsg-1 x11-common_1:7.7+23.1 x11proto-core-dev_2024.1-1 x11proto-dev_2024.1-1 xdg-utils_1.1.3-4.1 xfonts-encodings_1:1.0.4-2.2 xfonts-utils_1:7.7+6 xkb-data_2.42-1 xorg-sgml-doctools_1:1.11-1.1 xtrans-dev_1.4.0-1 xz-utils_5.6.2-2 zlib1g_1:1.3.dfsg+really1.3.1-1 zlib1g-dev_1:1.3.dfsg+really1.3.1-1 +------------------------------------------------------------------------------+ | Build | +------------------------------------------------------------------------------+ Unpack source ------------- -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA512 Format: 3.0 (quilt) Source: openbabel Binary: openbabel, openbabel-gui, libopenbabel-dev, libopenbabel7, libopenbabel-doc, python3-openbabel, libchemistry-openbabel-perl Architecture: any all Version: 3.1.1+dfsg-10 Maintainer: Debichem Team Uploaders: Michael Banck , Daniel Leidert , Andrius Merkys Homepage: https://openbabel.org Standards-Version: 4.6.1 Vcs-Browser: https://salsa.debian.org/debichem-team/openbabel Vcs-Git: https://salsa.debian.org/debichem-team/openbabel.git Testsuite: autopkgtest Build-Depends: cmake, debhelper-compat (= 13), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.2-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev Package-List: libchemistry-openbabel-perl deb perl optional arch=any libopenbabel-dev deb libdevel optional arch=any libopenbabel-doc deb doc optional arch=all libopenbabel7 deb libs optional arch=any openbabel deb science optional arch=any openbabel-gui deb science optional arch=any python3-openbabel deb python optional arch=any 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applying remove_link_top.diff dpkg-source: info: applying 7de27f309db5f7ec026ef5c5235e5b33bf7d1a85.patch dpkg-source: warning: diff '/<>/debian/patches/2315.patch' patches file /<>/src/CMakeLists.txt more than once dpkg-source: warning: diff '/<>/debian/patches/2315.patch' patches file /<>/CMakeLists.txt more than once dpkg-source: warning: diff '/<>/debian/patches/2315.patch' patches file /<>/OpenBabel3Config.cmake.in more than once dpkg-source: info: applying 2315.patch dpkg-source: info: applying 650b1f829ac47cc84877a330366ec9485da3ec99.patch dpkg-source: info: applying add-ctime.patch dpkg-source: info: applying 7acf50c9d73f8016e15eb2a45ce74c8909152883.patch Check disk space ---------------- Sufficient free space for build Hack binNMU version ------------------- Created changelog entry for binNMU version 3.1.1+dfsg-10+b1 +------------------------------------------------------------------------------+ | Starting Timed Build Commands | +------------------------------------------------------------------------------+ /usr/share/debomatic/sbuildcommands/starting-build-commands/no-network openbabel_3.1.1+dfsg-10 perl-5.40 amd64 -------------------------------------------------------------------------------------------------------------- I: Finished running '/usr/share/debomatic/sbuildcommands/starting-build-commands/no-network openbabel_3.1.1+dfsg-10 perl-5.40 amd64'. Finished processing commands. -------------------------------------------------------------------------------- User Environment ---------------- APT_CONFIG=/var/lib/sbuild/apt.conf HOME=/sbuild-nonexistent LANG=en_GB.UTF-8 LANGUAGE=en_GB:en LC_ALL=C.UTF-8 LD_LIBRARY_PATH=/usr/lib/libeatmydata LD_PRELOAD=libeatmydata.so LOGNAME=debomatic PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games PWD=/<> SCHROOT_ALIAS_NAME=perl-5.40-amd64-debomatic SCHROOT_CHROOT_NAME=perl-5.40-amd64-debomatic SCHROOT_COMMAND=env SCHROOT_GID=110 SCHROOT_GROUP=sbuild SCHROOT_SESSION_ID=perl-5.40-amd64-debomatic-e41c1aec-932c-4dff-bb46-b02c09b153d7 SCHROOT_UID=1002 SCHROOT_USER=debomatic SHELL=/bin/sh USER=debomatic dpkg-buildpackage ----------------- Command: dpkg-buildpackage --sanitize-env -us -uc -mDebian Perl autobuilder -B -rfakeroot -Zxz dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-10+b1 dpkg-buildpackage: info: source distribution perl-5.40 dpkg-source -Zxz --before-build . dpkg-buildpackage: info: host architecture amd64 debian/rules clean dh clean --with=python3 --builddirectory=/<>/builddir dh_auto_clean -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_autoreconf_clean -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_clean -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules binary-arch dh binary-arch --with=python3 --builddirectory=/<>/builddir dh_update_autotools_config -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_autoreconf -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_configure make[1]: Entering directory '/<>' dh_auto_configure -- -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/x86_64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON cd builddir && DEB_PYTHON_INSTALL_LAYOUT=deb cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DFETCHCONTENT_FULLY_DISCONNECTED=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run -DCMAKE_SKIP_INSTALL_ALL_DEPENDENCY=ON "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/x86_64-linux-gnu -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/x86_64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON .. CMake Deprecation Warning at CMakeLists.txt:3 (cmake_minimum_required): Compatibility with CMake < 3.5 will be removed from a future version of CMake. Update the VERSION argument value or use a ... suffix to tell CMake that the project does not need compatibility with older versions. -- The C compiler identification is GNU 14.2.0 -- The CXX compiler identification is GNU 14.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done CMake Deprecation Warning at CMakeLists.txt:14 (cmake_policy): The OLD behavior for policy CMP0042 will be removed from a future version of CMake. The cmake-policies(7) manual explains that the OLD behaviors of all policies are deprecated and that a policy should be set to OLD only under specific short-term circumstances. Projects should be ported to the NEW behavior and not rely on setting a policy to OLD. CMake Warning (dev) at /usr/share/cmake-3.30/Modules/FindPackageHandleStandardArgs.cmake:441 (message): The package name passed to `find_package_handle_standard_args` (INCHI) does not match the name of the calling package (Inchi). This can lead to problems in calling code that expects `find_package` result variables (e.g., `_FOUND`) to follow a certain pattern. Call Stack (most recent call first): cmake/modules/FindInchi.cmake:19 (find_package_handle_standard_args) CMakeLists.txt:145 (find_package) This warning is for project developers. Use -Wno-dev to suppress it. -- Found INCHI: /usr/lib/x86_64-linux-gnu/libinchi.so -- Found LibXml2: /usr/lib/x86_64-linux-gnu/libxml2.so (found version "2.12.7") -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.3.1") -- Found wxWidgets: -L/usr/lib/x86_64-linux-gnu;-pthread;;;-lwx_baseu-3.2;-lwx_gtk3u_core-3.2 (found version "3.2.5") -- Looking for conio.h -- Looking for conio.h - not found -- Looking for sys/time.h -- Looking for sys/time.h - found -- Looking for time.h -- Looking for time.h - found -- Looking for strings.h -- Looking for strings.h - found -- Looking for rpc/xdr.h -- Looking for rpc/xdr.h - not found -- Looking for regex.h -- Looking for regex.h - found -- Looking for C++ include sstream -- Looking for C++ include sstream - found -- Looking for rint -- Looking for rint - not found -- Looking for snprintf -- Looking for snprintf - found -- Looking for sranddev -- Looking for sranddev - not found -- Looking for strcasecmp -- Looking for strcasecmp - found -- Looking for strncasecmp -- Looking for strncasecmp - found -- Looking for dlopen in dl -- Looking for dlopen in dl - found -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of clock_t -- Check size of clock_t - done -- Performing Test SCANDIR_NEEDS_CONST -- Performing Test SCANDIR_NEEDS_CONST - Failed -- Performing Test HAVE_GCC_VISIBILITY -- Performing Test HAVE_GCC_VISIBILITY - Success CMake Warning (dev) at CMakeLists.txt:299 (exec_program): Policy CMP0153 is not set: The exec_program command should not be called. Run "cmake --help-policy CMP0153" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Use execute_process() instead. This warning is for project developers. Use -Wno-dev to suppress it. -- Checking available shared pointer... -- Performing Test HAVE_STD_SHARED_PTR -- Performing Test HAVE_STD_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR -- Performing Test HAVE_STD_TR1_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER - Success -- Use std::tr1::shared_ptr in tr1/memory CMake Warning (dev) at CMakeLists.txt:358 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: program_options iostreams -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Found Eigen3: /usr/include/eigen3 (Required is at least version "2.91.0") CMake Warning (dev) at CMakeLists.txt:473 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: filesystem iostreams unit_test_framework -- maeparser include dir set as '/usr/include' -- maeparser libraries set as '/usr/lib/x86_64-linux-gnu/libmaeparser.so' -- Maestro formats will be supported. Using MaeParser libraries at /usr/lib/x86_64-linux-gnu/libmaeparser.so. -- coordgen include dir set as /usr/include -- coordgen libraries set as '/usr/lib/x86_64-linux-gnu/libcoordgen.so' -- coordgen templates file set as '/usr/share/coordgen/templates.mae' -- Coordinate generation with Coordgen will be supported. Using Coordgen libraries at /usr/lib/x86_64-linux-gnu/libcoordgen.so. -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found RapidJSON: /usr/include (found suitable version "1.1.0", minimum required is "1.1.0") -- JSON formats will be supported. Using RapidJSON 1.1.0 at /usr/include -- Checking for module 'cairo' -- Found cairo, version 1.18.0 -- Found Cairo: /usr/lib/x86_64-linux-gnu/libcairo.so -- Cairo found. PNG output will be supported. -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot CMake Warning (dev) at src/CMakeLists.txt:6 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found suitable version "1.83.0", minimum required is "1.45.0") found components: system -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE CMake Warning (dev) at tools/CMakeLists.txt:6 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: program_options iostreams -- Looking for getopt -- Looking for getopt - found -- Attempting to build the GUI -- wxWidgets found => GUI will be built CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Call Stack (most recent call first): test/CMakeLists.txt:226 (include) This warning is for project developers. Use -Wno-dev to suppress it. -- Found PythonInterp: /usr/bin/python3 (found version "3.12.4") CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Call Stack (most recent call first): test/CMakeLists.txt:250 (include) This warning is for project developers. Use -Wno-dev to suppress it. CMake Deprecation Warning at scripts/CMakeLists.txt:1 (cmake_minimum_required): Compatibility with CMake < 3.5 will be removed from a future version of CMake. Update the VERSION argument value or use a ... suffix to tell CMake that the project does not need compatibility with older versions. -- Found SWIG: /usr/bin/swig (found version "4.2.1") -- Found SWIG: /usr/bin/swig (found suitable version "4.2.1", minimum required is "2.0") CMake Warning (dev) at scripts/CMakeLists.txt:41 (find_package): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. CMake Warning (dev) at scripts/CMakeLists.txt:50 (find_package): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found PythonLibs: /usr/lib/x86_64-linux-gnu/libpython3.12.so (found version "3.12.4") -- Python bindings will be compiled -- Found Perl: /usr/bin/perl (found version "5.40.0") -- Found PerlLibs: /usr/lib/x86_64-linux-gnu/libperl.so.5.40 (found version "5.40.0") -- Perl bindings will be compiled -- Configuring done (5.4s) -- Generating done (0.5s) CMake Warning: Manually-specified variables were not used by the project: CMAKE_EXPORT_NO_PACKAGE_REGISTRY CMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY FETCHCONTENT_FULLY_DISCONNECTED OBPERL_INSTALLDIRS -- Build files have been written to: /<>/builddir make[1]: Leaving directory '/<>' debian/rules override_dh_auto_build make[1]: Entering directory '/<>' dh_auto_build cd builddir && make -j2 "INSTALL=install --strip-program=true" VERBOSE=1 make[2]: Entering directory '/<>/builddir' /usr/bin/cmake -S/<> -B/<>/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles /<>/builddir//CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[3]: Entering directory '/<>/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/<>/builddir' [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /<>/src/alias.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/atom.cpp.o -MF CMakeFiles/openbabel.dir/atom.cpp.o.d -o CMakeFiles/openbabel.dir/atom.cpp.o -c /<>/src/atom.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/alias.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/src/alias.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/base.cpp.o -MF CMakeFiles/openbabel.dir/base.cpp.o.d -o CMakeFiles/openbabel.dir/base.cpp.o -c /<>/src/base.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bitvec.cpp.o -MF CMakeFiles/openbabel.dir/bitvec.cpp.o.d -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /<>/src/bitvec.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bond.cpp.o -MF CMakeFiles/openbabel.dir/bond.cpp.o.d -o CMakeFiles/openbabel.dir/bond.cpp.o -c /<>/src/bond.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bondtyper.cpp.o -MF CMakeFiles/openbabel.dir/bondtyper.cpp.o.d -o CMakeFiles/openbabel.dir/bondtyper.cpp.o -c /<>/src/bondtyper.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/builder.cpp.o -MF CMakeFiles/openbabel.dir/builder.cpp.o.d -o CMakeFiles/openbabel.dir/builder.cpp.o -c /<>/src/builder.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/canon.cpp.o -MF CMakeFiles/openbabel.dir/canon.cpp.o.d -o CMakeFiles/openbabel.dir/canon.cpp.o -c /<>/src/canon.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/builder.cpp:31: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/builder.h:23, from /<>/src/builder.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chains.cpp.o -MF CMakeFiles/openbabel.dir/chains.cpp.o.d -o CMakeFiles/openbabel.dir/chains.cpp.o -c /<>/src/chains.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chargemodel.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chargemodel.cpp.o -MF CMakeFiles/openbabel.dir/chargemodel.cpp.o.d -o CMakeFiles/openbabel.dir/chargemodel.cpp.o -c /<>/src/chargemodel.cpp In file included from /<>/include/openbabel/chargemodel.h:24, from /<>/src/chargemodel.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/data.cpp.o -MF CMakeFiles/openbabel.dir/data.cpp.o.d -o CMakeFiles/openbabel.dir/data.cpp.o -c /<>/src/data.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data_utilities.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/data_utilities.cpp.o -MF CMakeFiles/openbabel.dir/data_utilities.cpp.o.d -o CMakeFiles/openbabel.dir/data_utilities.cpp.o -c /<>/src/data_utilities.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/descriptor.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/descriptor.cpp.o -MF CMakeFiles/openbabel.dir/descriptor.cpp.o.d -o CMakeFiles/openbabel.dir/descriptor.cpp.o -c /<>/src/descriptor.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /<>/src/elements.cpp In file included from /<>/include/openbabel/descriptor.h:27, from /<>/src/descriptor.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/include/openbabel/oberror.h:26, from /<>/src/descriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -MF CMakeFiles/openbabel.dir/fingerprint.cpp.o.d -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /<>/src/fingerprint.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /<>/src/forcefield.cpp In file included from /<>/include/openbabel/fingerprint.h:28, from /<>/src/fingerprint.cpp:27: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/src/fingerprint.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/forcefield.h:28, from /<>/src/forcefield.cpp:24: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/set:62, from /<>/src/forcefield.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /<>/src/format.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/src/format.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/generic.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/generic.cpp.o -MF CMakeFiles/openbabel.dir/generic.cpp.o.d -o CMakeFiles/openbabel.dir/generic.cpp.o -c /<>/src/generic.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/graphsym.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/graphsym.cpp.o -MF CMakeFiles/openbabel.dir/graphsym.cpp.o.d -o CMakeFiles/openbabel.dir/graphsym.cpp.o -c /<>/src/graphsym.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/grid.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/grid.cpp.o -MF CMakeFiles/openbabel.dir/grid.cpp.o.d -o CMakeFiles/openbabel.dir/grid.cpp.o -c /<>/src/grid.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /<>/src/griddata.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -MF CMakeFiles/openbabel.dir/isomorphism.cpp.o.d -o CMakeFiles/openbabel.dir/isomorphism.cpp.o -c /<>/src/isomorphism.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/kekulize.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/kekulize.cpp.o -MF CMakeFiles/openbabel.dir/kekulize.cpp.o.d -o CMakeFiles/openbabel.dir/kekulize.cpp.o -c /<>/src/kekulize.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/locale.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/locale.cpp.o -MF CMakeFiles/openbabel.dir/locale.cpp.o.d -o CMakeFiles/openbabel.dir/locale.cpp.o -c /<>/src/locale.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/matrix.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/matrix.cpp.o -MF CMakeFiles/openbabel.dir/matrix.cpp.o.d -o CMakeFiles/openbabel.dir/matrix.cpp.o -c /<>/src/matrix.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -MF CMakeFiles/openbabel.dir/mcdlutil.cpp.o.d -o CMakeFiles/openbabel.dir/mcdlutil.cpp.o -c /<>/src/mcdlutil.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/molchrg.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/molchrg.cpp.o -MF CMakeFiles/openbabel.dir/molchrg.cpp.o.d -o CMakeFiles/openbabel.dir/molchrg.cpp.o -c /<>/src/molchrg.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/mcdlutil.cpp:27: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/mcdlutil.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /<>/src/mol.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obconversion.cpp.o -MF CMakeFiles/openbabel.dir/obconversion.cpp.o.d -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /<>/src/obconversion.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/obconversion.cpp:48: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/src/obconversion.cpp:37: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /<>/src/oberror.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /<>/src/obfunctions.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /<>/src/obiter.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /<>/src/obutil.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/op.cpp.o -MF CMakeFiles/openbabel.dir/op.cpp.o.d -o CMakeFiles/openbabel.dir/op.cpp.o -c /<>/src/op.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/op.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /<>/src/parsmart.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /<>/src/patty.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/phmodel.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/phmodel.cpp.o -MF CMakeFiles/openbabel.dir/phmodel.cpp.o.d -o CMakeFiles/openbabel.dir/phmodel.cpp.o -c /<>/src/phmodel.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/plugin.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /<>/src/plugin.cpp In file included from /<>/src/plugin.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/pointgroup.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /<>/src/pointgroup.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/query.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/query.cpp.o -MF CMakeFiles/openbabel.dir/query.cpp.o.d -o CMakeFiles/openbabel.dir/query.cpp.o -c /<>/src/query.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/query.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/include/openbabel/bond.h:31, from /<>/include/openbabel/query.h:27, from /<>/src/query.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rand.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rand.cpp.o -MF CMakeFiles/openbabel.dir/rand.cpp.o.d -o CMakeFiles/openbabel.dir/rand.cpp.o -c /<>/src/rand.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /<>/src/reactionfacade.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/residue.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/residue.cpp.o -MF CMakeFiles/openbabel.dir/residue.cpp.o.d -o CMakeFiles/openbabel.dir/residue.cpp.o -c /<>/src/residue.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /<>/src/ring.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /<>/src/rotamer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotor.cpp.o -MF CMakeFiles/openbabel.dir/rotor.cpp.o.d -o CMakeFiles/openbabel.dir/rotor.cpp.o -c /<>/src/rotor.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/spectrophore.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /<>/src/spectrophore.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tautomer.cpp.o -MF CMakeFiles/openbabel.dir/tautomer.cpp.o.d -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /<>/src/tautomer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /<>/src/tokenst.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/tautomer.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/tautomer.h:24, from /<>/src/tautomer.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /<>/src/transform.cpp In file included from /<>/include/openbabel/descriptor.h:27, from /<>/src/transform.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/src/transform.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /<>/src/typer.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /<>/src/obmolecformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/obmolecformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /<>/src/conformersearch.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/confsearch.cpp.o -MF CMakeFiles/openbabel.dir/confsearch.cpp.o.d -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /<>/src/confsearch.cpp In file included from /<>/include/openbabel/forcefield.h:28, from /<>/src/conformersearch.cpp:22: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/include/openbabel/conformersearch.h:24, from /<>/src/conformersearch.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/forcefield.h:28, from /<>/src/confsearch.cpp:24: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/atom.h:30, from /<>/src/confsearch.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/src/confsearch.cpp: In constructor ‘OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)’: /<>/src/confsearch.cpp:134:66: warning: ‘std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /<>/src/confsearch.cpp: In member function ‘int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)’: /<>/src/confsearch.cpp:444:77: warning: ‘std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /<>/src/distgeom.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /<>/src/dlhandler_unix.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/distgeom.cpp:38: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/include/openbabel/distgeom.h:24, from /<>/src/distgeom.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /<>/src/depict/depict.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /<>/src/depict/svgpainter.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /<>/src/math/matrix3x3.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /<>/src/math/spacegroup.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /<>/src/math/transform3d.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /<>/src/math/vector3.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/align.cpp.o -MF CMakeFiles/openbabel.dir/math/align.cpp.o.d -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /<>/src/math/align.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /<>/src/stereo/stereo.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /<>/src/stereo/tetranonplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -c /<>/src/stereo/tetraplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -c /<>/src/stereo/squareplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -MF CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -c /<>/src/stereo/cistrans.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -c /<>/src/stereo/tetrahedral.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o -MF CMakeFiles/openbabel.dir/stereo/perception.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /<>/src/stereo/perception.cpp [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /<>/src/stereo/facade.cpp /<>/src/stereo/perception.cpp: In function ‘void OpenBabel::StereoRefToImplicit(OBMol&, OBStereo::Ref)’: /<>/src/stereo/perception.cpp:2973:16: warning: ‘template class std::binder1st’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ^~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435, from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/include/openbabel/stereo/stereo.h:27, from /<>/include/openbabel/stereo/tetranonplanar.h:27, from /<>/include/openbabel/stereo/tetrahedral.h:27, from /<>/src/stereo/perception.cpp:26: /usr/include/c++/14/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /<>/src/stereo/perception.cpp:2973:88: warning: ‘std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = long unsigned int]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /<>/src/stereo/perception.cpp: In function ‘void OpenBabel::ImplicitRefToStereo(OBMol&, OBStereo::Ref, OBStereo::Ref)’: /<>/src/stereo/perception.cpp:3005:16: warning: ‘template class std::binder1st’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ^~~~~~~~~ /usr/include/c++/14/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /<>/src/stereo/perception.cpp:3005:93: warning: ‘std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = long unsigned int]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /<>/src/stereo/gen3dstereohelper.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/stereo/gen3dstereohelper.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/src/stereo/gen3dstereohelper.h:28, from /<>/src/stereo/gen3dstereohelper.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 15%] Linking CXX shared library ../lib/x86_64-linux-gnu/libopenbabel.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/openbabel.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -Wl,-soname,libopenbabel.so.7 -o ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 CMakeFiles/openbabel.dir/alias.cpp.o CMakeFiles/openbabel.dir/atom.cpp.o CMakeFiles/openbabel.dir/base.cpp.o CMakeFiles/openbabel.dir/bitvec.cpp.o CMakeFiles/openbabel.dir/bond.cpp.o CMakeFiles/openbabel.dir/bondtyper.cpp.o CMakeFiles/openbabel.dir/builder.cpp.o CMakeFiles/openbabel.dir/canon.cpp.o CMakeFiles/openbabel.dir/chains.cpp.o CMakeFiles/openbabel.dir/chargemodel.cpp.o CMakeFiles/openbabel.dir/data.cpp.o CMakeFiles/openbabel.dir/data_utilities.cpp.o CMakeFiles/openbabel.dir/descriptor.cpp.o CMakeFiles/openbabel.dir/elements.cpp.o CMakeFiles/openbabel.dir/fingerprint.cpp.o CMakeFiles/openbabel.dir/forcefield.cpp.o CMakeFiles/openbabel.dir/format.cpp.o CMakeFiles/openbabel.dir/generic.cpp.o CMakeFiles/openbabel.dir/graphsym.cpp.o CMakeFiles/openbabel.dir/grid.cpp.o CMakeFiles/openbabel.dir/griddata.cpp.o CMakeFiles/openbabel.dir/isomorphism.cpp.o CMakeFiles/openbabel.dir/kekulize.cpp.o CMakeFiles/openbabel.dir/locale.cpp.o CMakeFiles/openbabel.dir/matrix.cpp.o CMakeFiles/openbabel.dir/mcdlutil.cpp.o CMakeFiles/openbabel.dir/molchrg.cpp.o CMakeFiles/openbabel.dir/mol.cpp.o CMakeFiles/openbabel.dir/obconversion.cpp.o CMakeFiles/openbabel.dir/oberror.cpp.o CMakeFiles/openbabel.dir/obfunctions.cpp.o CMakeFiles/openbabel.dir/obiter.cpp.o CMakeFiles/openbabel.dir/obutil.cpp.o CMakeFiles/openbabel.dir/op.cpp.o CMakeFiles/openbabel.dir/parsmart.cpp.o CMakeFiles/openbabel.dir/patty.cpp.o CMakeFiles/openbabel.dir/phmodel.cpp.o CMakeFiles/openbabel.dir/plugin.cpp.o CMakeFiles/openbabel.dir/pointgroup.cpp.o CMakeFiles/openbabel.dir/query.cpp.o CMakeFiles/openbabel.dir/rand.cpp.o CMakeFiles/openbabel.dir/reactionfacade.cpp.o CMakeFiles/openbabel.dir/residue.cpp.o CMakeFiles/openbabel.dir/ring.cpp.o CMakeFiles/openbabel.dir/rotamer.cpp.o CMakeFiles/openbabel.dir/rotor.cpp.o CMakeFiles/openbabel.dir/spectrophore.cpp.o CMakeFiles/openbabel.dir/tautomer.cpp.o CMakeFiles/openbabel.dir/tokenst.cpp.o CMakeFiles/openbabel.dir/transform.cpp.o CMakeFiles/openbabel.dir/typer.cpp.o CMakeFiles/openbabel.dir/obmolecformat.cpp.o CMakeFiles/openbabel.dir/conformersearch.cpp.o CMakeFiles/openbabel.dir/confsearch.cpp.o CMakeFiles/openbabel.dir/distgeom.cpp.o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o CMakeFiles/openbabel.dir/depict/depict.cpp.o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o CMakeFiles/openbabel.dir/math/transform3d.cpp.o CMakeFiles/openbabel.dir/math/vector3.cpp.o CMakeFiles/openbabel.dir/math/align.cpp.o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o CMakeFiles/openbabel.dir/stereo/perception.cpp.o CMakeFiles/openbabel.dir/stereo/facade.cpp.o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz cd /<>/builddir/src && /usr/bin/cmake -E cmake_symlink_library ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 ../lib/x86_64-linux-gnu/libopenbabel.so.7 ../lib/x86_64-linux-gnu/libopenbabel.so make[4]: Leaving directory '/<>/builddir' [ 15%] Built target openbabel make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build make[4]: Entering directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build make[4]: Entering directory '/<>/builddir' [ 15%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /<>/src/fingerprints/finger2.cpp [ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /<>/src/descriptors/cansmidescriptor.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/descriptors/cansmidescriptor.cpp:22: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/include/openbabel/oberror.h:26, from /<>/src/descriptors/cansmidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/fingerprint.h:28, from /<>/src/fingerprints/finger2.cpp:24: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/include/openbabel/oberror.h:26, from /<>/src/fingerprints/finger2.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /<>/src/descriptors/cmpdfilter.cpp In file included from /<>/include/openbabel/descriptor.h:27, from /<>/src/descriptors/cmpdfilter.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/include/openbabel/oberror.h:26, from /<>/src/descriptors/cmpdfilter.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /<>/src/descriptors/groupcontrib.cpp [ 16%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /<>/src/fingerprints/finger3.cpp In file included from /<>/include/openbabel/descriptor.h:27, from /<>/include/openbabel/groupcontrib.h:27, from /<>/src/descriptors/groupcontrib.cpp:33: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/src/descriptors/groupcontrib.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/fingerprint.h:28, from /<>/src/fingerprints/finger3.cpp:27: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/fingerprints/finger3.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /<>/src/descriptors/filters.cpp [ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /<>/src/fingerprints/fingerecfp.cpp In file included from /<>/include/openbabel/descriptor.h:27, from /<>/src/descriptors/filters.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/descriptor.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/fingerprint.h:28, from /<>/src/fingerprints/fingerecfp.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/include/openbabel/oberror.h:26, from /<>/src/fingerprints/fingerecfp.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /<>/src/descriptors/inchidescriptor.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/descriptors/inchidescriptor.cpp:22: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/include/openbabel/oberror.h:26, from /<>/src/descriptors/inchidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/src/descriptors/inchidescriptor.cpp:24: /<>/include/openbabel/inchiformat.h:134:19: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 17%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_fingerprints.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 17%] Built target plugin_fingerprints make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_forcefields.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/build make[4]: Entering directory '/<>/builddir' [ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /<>/src/forcefields/forcefieldgaff.cpp [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /<>/src/descriptors/smartsdescriptors.cpp In file included from /<>/include/openbabel/forcefield.h:28, from /<>/src/forcefields/forcefieldgaff.h:24, from /<>/src/forcefields/forcefieldgaff.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/forcefields/forcefieldgaff.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/descriptor.h:27, from /<>/src/descriptors/smartsdescriptors.cpp:22: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/include/openbabel/oberror.h:26, from /<>/src/descriptors/smartsdescriptors.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 17%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_descriptors.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 17%] Built target plugin_descriptors make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build make[4]: Entering directory '/<>/builddir' [ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /<>/src/ops/addfilename.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/addfilename.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/src/ops/addfilename.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /<>/src/ops/addinindex.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/addinindex.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/src/ops/addinindex.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /<>/src/ops/addpolarh.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/addpolarh.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/addpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /<>/src/ops/addnonpolarh.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/addnonpolarh.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/addnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /<>/src/ops/canonical.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/canonical.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 18%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /<>/src/forcefields/forcefieldghemical.cpp [ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /<>/src/ops/changecell.cpp In file included from /<>/include/openbabel/forcefield.h:28, from /<>/src/forcefields/forcefieldghemical.h:23, from /<>/src/forcefields/forcefieldghemical.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/forcefields/forcefieldghemical.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/changecell.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/changecell.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /<>/src/ops/delpolarh.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/delpolarh.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/delpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /<>/src/ops/delnonpolarh.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/delnonpolarh.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/delnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /<>/src/ops/gen2D.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/gen2D.cpp:22: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/gen2D.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /<>/src/ops/fillUC.cpp [ 20%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /<>/src/forcefields/forcefieldmmff94.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/fillUC.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/forcefields/forcefieldmmff94.cpp:31: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /<>/src/ops/forcefield.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/forcefield.cpp:31: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/forcefield.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /<>/src/ops/gen3d.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/gen3d.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /<>/src/ops/largest.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/largest.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /<>/src/ops/loader.cpp In file included from /<>/src/ops/loader.cpp:24: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/src/ops/loader.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /<>/src/ops/neutralize.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/neutralize.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /<>/src/ops/opsplit.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/ops/opsplit.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 21%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /<>/src/forcefields/forcefielduff.cpp In file included from /<>/include/openbabel/forcefield.h:28, from /<>/src/forcefields/forcefielduff.h:24, from /<>/src/forcefields/forcefielduff.cpp:32: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/forcefields/forcefielduff.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /<>/src/ops/optransform.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/include/openbabel/optransform.h:21, from /<>/src/ops/optransform.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/parsmart.h:23, from /<>/include/openbabel/phmodel.h:23, from /<>/include/openbabel/optransform.h:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /<>/src/ops/partialcharges.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/partialcharges.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /<>/src/ops/readconformers.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/readconformers.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /<>/src/ops/sort.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/sort.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/src/ops/sort.cpp:32:28: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 32 | struct Order : public std::binary_function, std::pair, bool> | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 22%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_forcefields.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 22%] Built target plugin_forcefields [ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /<>/src/ops/opisomorph.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/opisomorph.h:15, from /<>/src/ops/opisomorph.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/parsmart.h:23, from /<>/src/ops/opisomorph.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build make[4]: Entering directory '/<>/builddir' [ 22%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /<>/src/charges/eem.cpp In file included from /<>/include/openbabel/chargemodel.h:24, from /<>/src/charges/eem.cpp:24: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/src/charges/eem.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 22%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /<>/src/charges/gasteiger.cpp [ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /<>/src/ops/ophighlight.cpp In file included from /<>/include/openbabel/chargemodel.h:24, from /<>/src/charges/gasteiger.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/ops/ophighlight.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/parsmart.h:23, from /<>/src/ops/ophighlight.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /<>/src/charges/none.cpp In file included from /<>/include/openbabel/chargemodel.h:24, from /<>/src/charges/none.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /<>/src/ops/xout.cpp [ 24%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /<>/src/charges/mmff94.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/xout.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/chargemodel.h:24, from /<>/src/charges/mmff94.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /<>/src/ops/conformer.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/conformer.cpp:32: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/conformer.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /<>/src/charges/fromfile.cpp In file included from /<>/include/openbabel/chargemodel.h:24, from /<>/src/charges/fromfile.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /<>/src/ops/opalign.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/opalign.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/opalign.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /<>/src/charges/eqeq.cpp In file included from /<>/include/openbabel/chargemodel.h:24, from /<>/src/charges/eqeq.h:22, from /<>/src/charges/eqeq.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /<>/src/ops/opconfab.cpp In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/opconfab.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/ops/opconfab.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_ops.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 24%] Built target plugin_ops make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[4]: Entering directory '/<>/builddir' [ 24%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /<>/src/formats/smilesformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/smilesformat.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/src/formats/smilesformat.cpp: In member function ‘bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)’: /<>/src/formats/smilesformat.cpp:2865:35: warning: ‘__builtin___snprintf_chk’ output may be truncated before the last format character [-Wformat-truncation=] 2865 | snprintf(tcount, 10, "%d", hcount); | ^ In file included from /usr/include/stdio.h:980, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)’ at /<>/src/formats/smilesformat.cpp:2865:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 2 and 11 bytes into a destination of size 10 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /<>/src/formats/smilesformat.cpp: In member function ‘bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)’: /<>/src/formats/smilesformat.cpp:2857:35: warning: ‘__builtin___snprintf_chk’ output may be truncated before the last format character [-Wformat-truncation=] 2857 | snprintf(tcount, 10, "%d", i); | ^ In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)’ at /<>/src/formats/smilesformat.cpp:2857:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 2 and 11 bytes into a destination of size 10 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ [ 24%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /<>/src/charges/qeq.cpp In file included from /<>/include/openbabel/chargemodel.h:24, from /<>/src/charges/qeq.h:22, from /<>/src/charges/qeq.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smilesformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 24%] Built target smilesformat make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build make[4]: Entering directory '/<>/builddir' [ 25%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /<>/src/formats/mdlformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mdlformat.cpp:35: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/src/formats/mdlformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/src/formats/mdlformat.cpp: In member function ‘std::string OpenBabel::MDLFormat::GetTimeDate()’: /<>/src/formats/mdlformat.cpp:1709:27: warning: ‘%02d’ directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~ /<>/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:980, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/iomanip:42, from /<>/src/formats/mdlformat.cpp:27: In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘std::string OpenBabel::MDLFormat::GetTimeDate()’ at /<>/src/formats/mdlformat.cpp:1709:13: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 11 and 56 bytes into a destination of size 11 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ [ 25%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdlformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 25%] Built target mdlformat [ 26%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /<>/src/charges/qtpie.cpp In file included from /<>/include/openbabel/chargemodel.h:24, from /<>/src/charges/qtpie.h:22, from /<>/src/charges/qtpie.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/dlhandler.h:24, from /<>/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build make[4]: Entering directory '/<>/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /<>/src/formats/mol2format.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mol2format.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mol2format.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 26%] Built target mol2format make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build make[4]: Entering directory '/<>/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /<>/src/formats/pdbformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pdbformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/src/formats/pdbformat.cpp: In member function ‘virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/pdbformat.cpp:684:58: warning: ‘__builtin___snprintf_chk’ output may be truncated before the last format character [-Wformat-truncation=] 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:980, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’ at /<>/src/formats/pdbformat.cpp:684:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /<>/src/formats/pdbformat.cpp: In member function ‘virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/pdbformat.cpp:702:70: warning: ‘__builtin___snprintf_chk’ output may be truncated before the last format character [-Wformat-truncation=] 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’ at /<>/src/formats/pdbformat.cpp:702:29: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /<>/src/formats/pdbformat.cpp: In member function ‘virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/pdbformat.cpp:739:35: warning: ‘%+d’ directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~ /<>/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~~~ In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’ at /<>/src/formats/pdbformat.cpp:739:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 3 and 7 bytes into a destination of size 3 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ [ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 27%] Built target pdbformat make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /<>/src/formats/inchiformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/inchiformat.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/formats/inchiformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/src/formats/inchiformat.cpp:32: /<>/include/openbabel/inchiformat.h:134:19: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /<>/src/formats/getinchi.cpp [ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o [ 27%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_charges.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /<>/src/ops/unique.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /<>/include/openbabel/op.h:25, from /<>/src/ops/unique.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/src/ops/unique.cpp:23: /<>/include/openbabel/inchiformat.h:134:19: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 27%] Built target plugin_charges make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /<>/src/formats/asciiformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/asciiformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/inchiformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 28%] Built target inchiformat make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build make[4]: Entering directory '/<>/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /<>/src/formats/copyformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/copyformat.cpp:14: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 28%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /<>/src/depict/asciipainter.cpp [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/copyformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 28%] Built target copyformat make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make[4]: Entering directory '/<>/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /<>/src/formats/MNAformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/MNAformat.cpp:31: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/asciiformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 28%] Built target asciiformat make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build make[4]: Entering directory '/<>/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /<>/src/formats/molreport.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/molreport.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MNAformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 28%] Built target MNAformat make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[4]: Entering directory '/<>/builddir' [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molreport.so [ 28%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /<>/src/formats/nulformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 28%] Built target molreport make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[4]: Entering directory '/<>/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /<>/src/formats/painterformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/nulformat.cpp:14: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/painterformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nulformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 29%] Built target nulformat make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build make[4]: Entering directory '/<>/builddir' [ 29%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /<>/src/formats/povrayformat.cpp [ 30%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /<>/src/depict/commandpainter.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/povrayformat.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/src/formats/povrayformat.cpp: In function ‘void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)’: /<>/src/formats/povrayformat.cpp:526:78: warning: ‘std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /<>/src/formats/povrayformat.cpp:587:78: warning: ‘std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 587 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/painterformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 30%] Built target painterformat make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[4]: Entering directory '/<>/builddir' [ 30%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /<>/src/formats/reportformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/reportformat.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 31%] Linking CXX shared module ../../lib/x86_64-linux-gnu/povrayformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 31%] Built target povrayformat make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make[4]: Entering directory '/<>/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /<>/src/formats/svgformat.cpp [ 31%] Linking CXX shared module ../../lib/x86_64-linux-gnu/reportformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 31%] Built target reportformat make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build make[4]: Entering directory '/<>/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /<>/src/formats/textformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/svgformat.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/textformat.cpp:14: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 32%] Linking CXX shared module ../../lib/x86_64-linux-gnu/textformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 32%] Built target textformat make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[4]: Entering directory '/<>/builddir' [ 33%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /<>/src/formats/titleformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/titleformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/svgformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/titleformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 33%] Built target svgformat make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build make[4]: Entering directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /<>/src/formats/confabreport.cpp [ 34%] Built target titleformat make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[4]: Entering directory '/<>/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /<>/src/formats/pngformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/confabreport.cpp:34: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/pngformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/formats/pngformat.cpp:13: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pngformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 34%] Built target pngformat make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build make[4]: Entering directory '/<>/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /<>/src/formats/acesformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/acesformat.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/confabreport.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 34%] Built target confabreport make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build make[4]: Entering directory '/<>/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /<>/src/formats/abinitformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/abinitformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acesformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 34%] Built target acesformat make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build make[4]: Entering directory '/<>/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /<>/src/formats/adfformat.cpp [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/abinitformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 34%] Built target abinitformat make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[4]: Entering directory '/<>/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /<>/src/formats/aoforceformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/adfformat.cpp:35: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/src/formats/adfformat.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/aoforceformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/aoforceformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 34%] Built target aoforceformat make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make[4]: Entering directory '/<>/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /<>/src/formats/castepformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/castepformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/adfformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/castepformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 34%] Built target castepformat make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build make[4]: Entering directory '/<>/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /<>/src/formats/crystal09format.cpp make[4]: Leaving directory '/<>/builddir' [ 34%] Built target adfformat make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build make[4]: Entering directory '/<>/builddir' [ 35%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /<>/src/formats/daltonformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/crystal09format.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/src/formats/crystal09format.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/daltonformat.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 35%] Linking CXX shared module ../../lib/x86_64-linux-gnu/daltonformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 35%] Built target daltonformat make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build make[4]: Entering directory '/<>/builddir' [ 35%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /<>/src/formats/dmolformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/dmolformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 35%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crystal09format.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 35%] Built target crystal09format make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build make[4]: Entering directory '/<>/builddir' [ 35%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /<>/src/formats/fchkformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/fchkformat.cpp:24: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/functional:49, from /<>/src/formats/fchkformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dmolformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /<>/src/formats/fchkformat.cpp: In member function ‘virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/fchkformat.cpp:668:43: warning: ‘std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal; _Tp = int]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 668 | bind2nd(less_equal(), 0)) || | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /<>/src/formats/fchkformat.cpp:671:43: warning: ‘std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater; _Tp = int]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 671 | bind2nd(greater(), MxBond)) || | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /<>/src/formats/fchkformat.cpp:674:43: warning: ‘std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = int]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 674 | bind2nd(less(), 0)) || | ~~~~~~~^~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /<>/src/formats/fchkformat.cpp:677:43: warning: ‘std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater; _Tp = int]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 677 | bind2nd(greater(), Natoms))) | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 36%] Built target dmolformat make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[4]: Entering directory '/<>/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /<>/src/formats/fhiaimsformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/fhiaimsformat.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhiaimsformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 36%] Built target fhiaimsformat make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build make[4]: Entering directory '/<>/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /<>/src/formats/gamessformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/gamessformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fchkformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 36%] Built target fchkformat make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build make[4]: Entering directory '/<>/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /<>/src/formats/gaussformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/gaussformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/include/openbabel/data.h:27, from /<>/src/formats/gaussformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 36%] Built target gamessformat make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build make[4]: Entering directory '/<>/builddir' [ 37%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /<>/src/formats/gausscubeformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/gausscubeformat.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/src/formats/gausscubeformat.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gaussformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 37%] Built target gaussformat make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build make[4]: Entering directory '/<>/builddir' [ 37%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /<>/src/formats/gausszmatformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/gausszmatformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausscubeformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 37%] Built target gausscubeformat make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make[4]: Entering directory '/<>/builddir' [ 37%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /<>/src/formats/gulpformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/gulpformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 38%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausszmatformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 38%] Built target gausszmatformat make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make[4]: Entering directory '/<>/builddir' [ 38%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /<>/src/formats/hinformat.cpp [ 38%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gulpformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 38%] Built target gulpformat make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build make[4]: Entering directory '/<>/builddir' In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/hinformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 39%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /<>/src/formats/jaguarformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/jaguarformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/hinformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 40%] Built target hinformat make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make[4]: Entering directory '/<>/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /<>/src/formats/molproformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/molproformat.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/jaguarformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 41%] Built target jaguarformat make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/<>/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /<>/src/formats/mopacformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mopacformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molproformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 41%] Built target molproformat make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build make[4]: Entering directory '/<>/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /<>/src/formats/nwchemformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/nwchemformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mopacformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 42%] Built target mopacformat make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Entering directory '/<>/builddir' [ 42%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /<>/src/formats/pwscfformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pwscfformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pwscfformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 42%] Built target pwscfformat make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[4]: Entering directory '/<>/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /<>/src/formats/qchemformat.cpp [ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nwchemformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 43%] Built target nwchemformat make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[4]: Entering directory '/<>/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /<>/src/formats/siestaformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/qchemformat.cpp:18: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/src/formats/qchemformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/siestaformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/qchemformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 43%] Built target qchemformat make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build make[4]: Entering directory '/<>/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /<>/src/formats/turbomoleformat.cpp [ 44%] Linking CXX shared module ../../lib/x86_64-linux-gnu/siestaformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/turbomoleformat.cpp:18: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 44%] Built target siestaformat make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build make[4]: Entering directory '/<>/builddir' [ 44%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /<>/src/formats/vaspformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/vaspformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 44%] Linking CXX shared module ../../lib/x86_64-linux-gnu/turbomoleformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /<>/src/formats/vaspformat.cpp: In member function ‘virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/vaspformat.cpp:535:35: warning: ‘std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 535 | std::bind2nd(std::not_equal_to(), 0.0)); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /<>/src/formats/vaspformat.cpp:589:36: warning: ‘std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = divides; _Tp = double]’ is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 589 | std::bind2nd(std::divides(), max / 100.0)); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 44%] Built target turbomoleformat make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[4]: Entering directory '/<>/builddir' [ 44%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /<>/src/formats/xsfformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/xsfformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 44%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xsfformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 44%] Built target xsfformat make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[4]: Entering directory '/<>/builddir' [ 44%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /<>/src/formats/zindoformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/zindoformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 45%] Linking CXX shared module ../../lib/x86_64-linux-gnu/zindoformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 45%] Built target zindoformat make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build make[4]: Entering directory '/<>/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /<>/src/formats/maeformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/maeformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 45%] Linking CXX shared module ../../lib/x86_64-linux-gnu/vaspformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 45%] Built target vaspformat make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build make[4]: Entering directory '/<>/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /<>/src/formats/gamessukformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/gamessukformat.cpp:14: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 45%] Linking CXX shared module ../../lib/x86_64-linux-gnu/maeformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 45%] Built target maeformat make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make[4]: Entering directory '/<>/builddir' [ 46%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /<>/src/formats/orcaformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/orcaformat.cpp:18: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessukformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 46%] Built target gamessukformat make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/<>/builddir' [ 46%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /<>/src/formats/APIInterface.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/APIInterface.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/APIInterface.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 46%] Built target APIInterface make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make[4]: Entering directory '/<>/builddir' [ 46%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /<>/src/formats/CSRformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/CSRformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/CSRformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 46%] Built target CSRformat make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build make[4]: Entering directory '/<>/builddir' [ 46%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /<>/src/formats/PQSformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/PQSformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/orcaformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 46%] Built target orcaformat make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[4]: Entering directory '/<>/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /<>/src/formats/MCDLformat.cpp [ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/PQSformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 48%] Built target PQSformat make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build make[4]: Entering directory '/<>/builddir' [ 48%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /<>/src/formats/alchemyformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/MCDLformat.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/alchemyformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/alchemyformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 49%] Built target alchemyformat make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build make[4]: Entering directory '/<>/builddir' [ 50%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /<>/src/formats/acrformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/acrformat.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/formats/acrformat.cpp:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acrformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 50%] Built target acrformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[4]: Entering directory '/<>/builddir' [ 50%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /<>/src/formats/amberformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/amberformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/amberformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 50%] Built target amberformat make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make[4]: Entering directory '/<>/builddir' [ 50%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /<>/src/formats/balstformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/balstformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/balstformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 50%] Built target balstformat make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[4]: Entering directory '/<>/builddir' [ 51%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /<>/src/formats/bgfformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/bgfformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/bgfformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 51%] Built target bgfformat make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build make[4]: Entering directory '/<>/builddir' [ 51%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /<>/src/formats/boxformat.cpp [ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MCDLformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 51%] Built target MCDLformat make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build make[4]: Entering directory '/<>/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /<>/src/formats/cacaoformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/boxformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/cacaoformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/boxformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 52%] Built target boxformat make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build make[4]: Entering directory '/<>/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /<>/src/formats/cacheformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/cacheformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacaoformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 52%] Built target cacaoformat make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build make[4]: Entering directory '/<>/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /<>/src/formats/carformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/carformat.cpp:18: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacheformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 52%] Built target cacheformat make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[4]: Entering directory '/<>/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /<>/src/formats/cccformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/cccformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/carformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 53%] Built target carformat make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build make[4]: Entering directory '/<>/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /<>/src/formats/chem3dformat.cpp [ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cccformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 53%] Built target cccformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make[4]: Entering directory '/<>/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /<>/src/formats/chemdrawct.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/chem3dformat.cpp:18: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /<>/include/openbabel/math/matrix3x3.h:24, from /<>/src/formats/chem3dformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/chemdrawct.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chem3dformat.so [ 54%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawct.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 54%] Built target chemdrawct make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[4]: Entering directory '/<>/builddir' [ 54%] Built target chem3dformat make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[4]: Entering directory '/<>/builddir' [ 54%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /<>/src/formats/chemtoolformat.cpp [ 55%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /<>/src/formats/cifformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/chemtoolformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/cifformat.cpp:24: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 55%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemtoolformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 55%] Built target chemtoolformat make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[4]: Entering directory '/<>/builddir' [ 55%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /<>/src/formats/cofformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/cofformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 55%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cofformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 55%] Built target cofformat make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[4]: Entering directory '/<>/builddir' [ 55%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /<>/src/formats/crkformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/crkformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crkformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 56%] Built target crkformat make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[4]: Entering directory '/<>/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /<>/src/formats/cssrformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/cssrformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cifformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 56%] Built target cifformat make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build make[4]: Entering directory '/<>/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /<>/src/formats/dlpolyformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/dlpolyformat.cpp:14: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cssrformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 56%] Built target cssrformat make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/<>/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /<>/src/formats/exyzformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/exyzformat.cpp:18: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/exyzformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 56%] Built target exyzformat make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build make[4]: Entering directory '/<>/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /<>/src/formats/fastsearchformat.cpp [ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dlpolyformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 57%] Built target dlpolyformat make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[4]: Entering directory '/<>/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /<>/src/formats/fastaformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/fastsearchformat.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/src/formats/fastsearchformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/fastaformat.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastaformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 57%] Built target fastaformat make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[4]: Entering directory '/<>/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /<>/src/formats/featformat.cpp [ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastsearchformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/featformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 57%] Built target fastsearchformat make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build make[4]: Entering directory '/<>/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /<>/src/formats/fhformat.cpp [ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/featformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/fhformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 58%] Built target featformat make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build make[4]: Entering directory '/<>/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /<>/src/formats/fingerprintformat.cpp [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 59%] Built target fhformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make[4]: Entering directory '/<>/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /<>/src/formats/fpsformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/fingerprintformat.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/src/formats/fingerprintformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/fpsformat.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/src/formats/fpsformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fingerprintformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 59%] Built target fingerprintformat make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[4]: Entering directory '/<>/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /<>/src/formats/freefracformat.cpp [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fpsformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/freefracformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 59%] Built target fpsformat make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build make[4]: Entering directory '/<>/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /<>/src/formats/ghemicalformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/ghemicalformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/freefracformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 60%] Built target freefracformat make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build make[4]: Entering directory '/<>/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /<>/src/formats/gromos96format.cpp [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/ghemicalformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/gromos96format.cpp:54: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 61%] Built target ghemicalformat make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/<>/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /<>/src/formats/groformat.cpp [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gromos96format.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 61%] Built target gromos96format make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake "--color=" In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/groformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[4]: Entering directory '/<>/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /<>/src/formats/lmpdatformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/lmpdatformat.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/groformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 61%] Built target groformat make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make[4]: Entering directory '/<>/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /<>/src/formats/lpmdformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/lpmdformat.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lmpdatformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 61%] Built target lmpdatformat make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build make[4]: Entering directory '/<>/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /<>/src/formats/mdffformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mdffformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lpmdformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 62%] Built target lpmdformat make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build make[4]: Entering directory '/<>/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /<>/src/formats/mmcifformat.cpp [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdffformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mmcifformat.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 62%] Built target mdffformat make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[4]: Entering directory '/<>/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /<>/src/formats/mmodformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mmodformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmodformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 63%] Built target mmodformat make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[4]: Entering directory '/<>/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /<>/src/formats/moldenformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/moldenformat.cpp:35: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/src/formats/moldenformat.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmcifformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 63%] Built target mmcifformat make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make[4]: Entering directory '/<>/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /<>/src/formats/mpdformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mpdformat.cpp:22: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpdformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/moldenformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 63%] Built target moldenformat make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[4]: Entering directory '/<>/builddir' [ 63%] Built target mpdformat [ 63%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /<>/src/formats/mpqcformat.cpp make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /<>/src/formats/msiformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mpqcformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/msiformat.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpqcformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 64%] Built target mpqcformat make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make[4]: Entering directory '/<>/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /<>/src/formats/msmsformat.cpp [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msiformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 64%] Built target msiformat make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build make[4]: Entering directory '/<>/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /<>/src/formats/opendxformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/msmsformat.cpp:27: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/formats/msmsformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/opendxformat.cpp:24: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /<>/src/formats/opendxformat.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msmsformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 64%] Built target msmsformat make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build make[4]: Entering directory '/<>/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /<>/src/formats/outformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/outformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/opendxformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 64%] Built target opendxformat make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[4]: Entering directory '/<>/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /<>/src/formats/pcmodelformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pcmodelformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/outformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 64%] Built target outformat make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build make[4]: Entering directory '/<>/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /<>/src/formats/pdbqtformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pdbqtformat.cpp:24: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pcmodelformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 64%] Built target pcmodelformat make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build make[4]: Entering directory '/<>/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /<>/src/formats/pointcloudformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/pointcloudformat.cpp:30: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/formats/pointcloudformat.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/src/formats/pdbqtformat.cpp: In function ‘void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)’: /<>/src/formats/pdbqtformat.cpp:345:52: warning: ‘__builtin___snprintf_chk’ output may be truncated before the last format character [-Wformat-truncation=] 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:980, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)’ at /<>/src/formats/pdbqtformat.cpp:345:15: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /<>/src/formats/pdbqtformat.cpp: In function ‘void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)’: /<>/src/formats/pdbqtformat.cpp:363:60: warning: ‘__builtin___snprintf_chk’ output may be truncated before the last format character [-Wformat-truncation=] 363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)’ at /<>/src/formats/pdbqtformat.cpp:363:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pointcloudformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 65%] Built target pointcloudformat make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build make[4]: Entering directory '/<>/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /<>/src/formats/posformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/posformat.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/posformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 65%] Built target posformat make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build make[4]: Entering directory '/<>/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /<>/src/formats/pqrformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pqrformat.cpp:16: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbqtformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 65%] Built target pdbqtformat make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[4]: Entering directory '/<>/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /<>/src/formats/shelxformat.cpp /<>/src/formats/pqrformat.cpp: In member function ‘virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/pqrformat.cpp:511:58: warning: ‘__builtin___snprintf_chk’ output may be truncated before the last format character [-Wformat-truncation=] 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:980, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’ at /<>/src/formats/pqrformat.cpp:511:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /<>/src/formats/pqrformat.cpp: In member function ‘virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/pqrformat.cpp:528:66: warning: ‘%-3s’ directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^~~~ ~~~ In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’ at /<>/src/formats/pqrformat.cpp:528:29: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 5 and 17 bytes into a destination of size 10 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/shelxformat.cpp:18: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /<>/include/openbabel/math/matrix3x3.h:24, from /<>/src/formats/shelxformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/shelxformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pqrformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 65%] Built target shelxformat make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build make[4]: Entering directory '/<>/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /<>/src/formats/smileyformat.cpp make[4]: Leaving directory '/<>/builddir' [ 65%] Built target pqrformat make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[4]: Entering directory '/<>/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /<>/src/formats/stlformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/smileyformat.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/stlformat.cpp:32: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/formats/stlformat.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 66%] Linking CXX shared module ../../lib/x86_64-linux-gnu/stlformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 66%] Built target stlformat make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build make[4]: Entering directory '/<>/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /<>/src/formats/thermoformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/thermoformat.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/src/formats/thermoformat.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 66%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smileyformat.so [ 66%] Linking CXX shared module ../../lib/x86_64-linux-gnu/thermoformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 66%] Built target smileyformat make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build make[4]: Entering directory '/<>/builddir' [ 66%] Built target thermoformat make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend [ 66%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake "--color=" cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /<>/src/formats/tinkerformat.cpp make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[4]: Entering directory '/<>/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /<>/src/formats/unichemformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/unichemformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/tinkerformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/unichemformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 67%] Built target unichemformat make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/<>/builddir' [ 67%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /<>/src/formats/viewmolformat.cpp [ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/tinkerformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 67%] Built target tinkerformat make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build make[4]: Entering directory '/<>/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /<>/src/formats/wlnformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/viewmolformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/wlnformat.cpp:18: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 68%] Linking CXX shared module ../../lib/x86_64-linux-gnu/viewmolformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 68%] Built target viewmolformat make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build make[4]: Entering directory '/<>/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /<>/src/formats/wln-nextmove.cpp [ 68%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /<>/src/formats/xedformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/xedformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 68%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xedformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 68%] Built target xedformat make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build make[4]: Entering directory '/<>/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /<>/src/formats/xyzformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/xyzformat.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xyzformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/wlnformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 69%] Built target xyzformat make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build make[4]: Entering directory '/<>/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /<>/src/formats/yasaraformat.cpp make[4]: Leaving directory '/<>/builddir' [ 69%] Built target wlnformat make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /<>/src/formats/rxnformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/yasaraformat.cpp:34: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/rxnformat.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/src/formats/rxnformat.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/src/formats/yasaraformat.cpp: In member function ‘virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/yasaraformat.cpp:572:36: warning: ‘__builtin___snprintf_chk’ output truncated before the last format character [-Wformat-truncation=] 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } | ^ In file included from /usr/include/stdio.h:980, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function ‘int snprintf(char*, size_t, const char*, ...)’, inlined from ‘virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’ at /<>/src/formats/yasaraformat.cpp:572:15: /usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: ‘__builtin___snprintf_chk’ output between 5 and 12 bytes into a destination of size 4 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/yasaraformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 70%] Built target yasaraformat make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /<>/src/formats/chemdrawcdx.cpp [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rxnformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 70%] Built target rxnformat make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /<>/src/formats/chemkinformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/chemdrawcdx.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/chemkinformat.cpp:31: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/src/formats/chemkinformat.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawcdx.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 70%] Built target chemdrawcdx make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /<>/src/formats/rinchiformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/rinchiformat.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/src/formats/rinchiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 71%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rinchiformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 71%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemkinformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 71%] Built target rinchiformat make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 71%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /<>/src/formats/rsmiformat.cpp make[4]: Leaving directory '/<>/builddir' [ 71%] Built target chemkinformat make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build make[4]: Entering directory '/<>/builddir' [ 72%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /<>/src/formats/png2format.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/formats/rsmiformat.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /<>/src/formats/rsmiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/png2format.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rsmiformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 72%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /<>/src/depict/cairopainter.cpp make[4]: Leaving directory '/<>/builddir' [ 72%] Built target rsmiformat make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build make[4]: Entering directory '/<>/builddir' [ 73%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /<>/src/formats/xml/cdxmlformat.cpp [ 73%] Linking CXX shared module ../../lib/x86_64-linux-gnu/png2format.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/cdxmlformat.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 73%] Built target png2format make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build make[4]: Entering directory '/<>/builddir' [ 73%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /<>/src/formats/xml/cmlformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/cmlformat.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /<>/include/openbabel/math/matrix3x3.h:24, from /<>/src/formats/xml/cmlformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 73%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /<>/src/formats/xml/xml.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/xml.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 73%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cdxmlformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 73%] Built target cdxmlformat make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[4]: Entering directory '/<>/builddir' [ 73%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /<>/src/formats/xml/pubchem.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/pubchem.cpp:17: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 73%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /<>/src/formats/xml/xml.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/xml.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchem.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 74%] Built target pubchem make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build make[4]: Entering directory '/<>/builddir' [ 75%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /<>/src/formats/xml/xmlformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/xmlformat.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 75%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /<>/src/formats/xml/xml.cpp [ 75%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /<>/src/formats/xml/xml.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/xml.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/xml.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 75%] Built target cmlformat make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make[4]: Entering directory '/<>/builddir' [ 76%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /<>/src/formats/xml/cmlreactformat.cpp [ 76%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xmlformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 76%] Built target xmlformat [ 76%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /<>/src/formats/xml/xml.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/xml.cpp:15: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/xml.h:21, from /<>/src/formats/xml/cmlreactformat.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/src/formats/xml/cmlreactformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build make[4]: Entering directory '/<>/builddir' [ 77%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /<>/src/formats/json/chemdoodlejsonformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/json/chemdoodlejsonformat.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/map:62, from /<>/src/formats/json/chemdoodlejsonformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 77%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlreactformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 77%] Built target cmlreactformat make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build make[4]: Entering directory '/<>/builddir' [ 77%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /<>/src/formats/json/pubchemjsonformat.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/json/pubchemjsonformat.cpp:21: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/map:62, from /<>/src/formats/json/pubchemjsonformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 77%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 77%] Built target chemdoodlejsonformat make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build make[4]: Entering directory '/<>/builddir' [ 77%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /<>/tools/obabel.cpp /<>/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /<>/tools/obabel.cpp:104:51: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /<>/tools/obabel.cpp:417:55: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 417 | cout << "Open Babel " << BABEL_VERSION << " -- " << __DATE__ << " -- " | ^~~~~~~~ /<>/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obabel.cpp:43: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/tools/obabel.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 77%] Linking CXX executable ../bin/obabel cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 77%] Built target obabel make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/<>/builddir' [ 78%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /<>/tools/obconformer.cpp In file included from /<>/include/openbabel/forcefield.h:28, from /<>/tools/obconformer.cpp:25: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/forcefield.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 78%] Linking CXX executable ../bin/obconformer cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 78%] Built target obconformer make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build make[4]: Entering directory '/<>/builddir' [ 78%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /<>/tools/obenergy.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obenergy.cpp:28: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/tools/obenergy.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchemjsonformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 79%] Linking CXX executable ../bin/obenergy cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 79%] Built target obenergy make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build make[4]: Leaving directory '/<>/builddir' make[4]: Entering directory '/<>/builddir' [ 79%] Built target pubchemjsonformat make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend [ 79%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake "--color=" cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /<>/tools/obfit.cpp make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build make[4]: Entering directory '/<>/builddir' [ 79%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /<>/tools/obfitall.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obfit.cpp:37: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/tools/obfit.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obfitall.cpp:40: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/tools/obfitall.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 79%] Linking CXX executable ../bin/obfit cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 79%] Built target obfit make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build make[4]: Entering directory '/<>/builddir' [ 80%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /<>/tools/obgen.cpp [ 80%] Linking CXX executable ../bin/obfitall cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 80%] Built target obfitall make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build make[4]: Entering directory '/<>/builddir' [ 80%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /<>/tools/obminimize.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obgen.cpp:32: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/tools/obgen.cpp:30: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obminimize.cpp:28: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/tools/obminimize.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 80%] Linking CXX executable ../bin/obgen cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 [ 80%] Linking CXX executable ../bin/obminimize /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgen.dir/obgen.cpp.o -o ../bin/obgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 80%] Built target obminimize make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[4]: Entering directory '/<>/builddir' [ 80%] Built target obgen make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend make[4]: Entering directory '/<>/builddir' [ 81%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /<>/tools/obmm.cpp make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build make[4]: Entering directory '/<>/builddir' [ 81%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /<>/tools/obprobe.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obmm.cpp:58: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/tools/obmm.cpp:54: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obprobe.cpp:32: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/tools/obprobe.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 81%] Linking CXX executable ../bin/obprobe cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 81%] Linking CXX executable ../bin/obmm cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 81%] Built target obprobe make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build make[4]: Entering directory '/<>/builddir' [ 81%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /<>/tools/obprop.cpp make[4]: Leaving directory '/<>/builddir' [ 81%] Built target obmm make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make[4]: Entering directory '/<>/builddir' [ 81%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /<>/tools/obrotamer.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obrotamer.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/tools/obrotamer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/descriptor.h:27, from /<>/tools/obprop.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/tools/obprop.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 82%] Linking CXX executable ../bin/obprop cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 82%] Linking CXX executable ../bin/obrotamer cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 82%] Built target obprop make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make[4]: Entering directory '/<>/builddir' [ 83%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /<>/tools/obrotate.cpp make[4]: Leaving directory '/<>/builddir' [ 83%] Built target obrotamer make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[4]: Entering directory '/<>/builddir' [ 83%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /<>/tools/obsym.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obrotate.cpp:43: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/tools/obrotate.cpp:38: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obsym.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/tools/obsym.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 84%] Linking CXX executable ../bin/obsym cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 84%] Built target obsym make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build make[4]: Entering directory '/<>/builddir' [ 84%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /<>/tools/obtautomer.cpp [ 84%] Linking CXX executable ../bin/obrotate cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 84%] Built target obrotate make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build make[4]: Entering directory '/<>/builddir' In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obtautomer.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/tools/obtautomer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 84%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /<>/tools/obthermo.cpp [ 84%] Linking CXX executable ../bin/obtautomer cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obthermo.cpp:27: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/tools/obthermo.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 84%] Built target obtautomer make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build make[4]: Entering directory '/<>/builddir' [ 84%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /<>/tools/obdistgen.cpp [ 84%] Linking CXX executable ../bin/obthermo cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 84%] Built target obthermo make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake "--color=" In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obdistgen.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/base.h:25, from /<>/tools/obdistgen.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[4]: Entering directory '/<>/builddir' [ 84%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /<>/tools/obgrep.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obgrep.cpp:28: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/tools/obgrep.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 84%] Linking CXX executable ../bin/obdistgen cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 84%] Linking CXX executable ../bin/obgrep cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 84%] Built target obgrep make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[4]: Entering directory '/<>/builddir' [ 84%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /<>/tools/obspectrophore.cpp make[4]: Leaving directory '/<>/builddir' [ 84%] Built target obdistgen make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build make[4]: Entering directory '/<>/builddir' [ 84%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o cd /<>/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /<>/tools/obrms.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obspectrophore.cpp:10: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/tools/obspectrophore.cpp:1: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/tools/obrms.cpp:33: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/tools/obrms.cpp:31: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 84%] Linking CXX executable ../bin/obrms cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 84%] Linking CXX executable ../bin/obspectrophore cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 84%] Built target obrms make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/GUI /<>/builddir /<>/builddir/src/GUI /<>/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build make[4]: Entering directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 84%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o cd /<>/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /<>/src/GUI/OBGUI.cpp [ 84%] Built target obspectrophore make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/test /<>/builddir /<>/builddir/test /<>/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build make[4]: Entering directory '/<>/builddir' [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /<>/builddir/test/test_runner.cpp [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /<>/test/aligntest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/aligntest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/src/GUI/OBGUI.cpp:23: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/wx-3.2/wx/stringimpl.h:66, from /usr/include/wx-3.2/wx/unichar.h:15, from /usr/include/wx-3.2/wx/strvararg.h:19, from /usr/include/wx-3.2/wx/string.h:37, from /usr/include/wx-3.2/wx/memory.h:15, from /usr/include/wx-3.2/wx/object.h:19, from /usr/include/wx-3.2/wx/tokenzr.h:14, from /<>/src/GUI/./stdwx.h:24, from /<>/src/GUI/OBGUI.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /<>/test/aliastest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/aliastest.cpp:14: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 85%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /<>/test/automorphismtest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/automorphismtest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 85%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /<>/test/buildertest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/buildertest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 85%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /<>/test/canonconsistenttest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/canonconsistenttest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 85%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /<>/test/canonfragmenttest.cpp [ 86%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o cd /<>/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /<>/src/GUI/stdwx.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/canonfragmenttest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /<>/test/canonstabletest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/canonstabletest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /<>/test/carspacegrouptest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/carspacegrouptest.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o cd /<>/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /<>/src/GUI/optswx.cpp [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /<>/test/cifspacegrouptest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/cifspacegrouptest.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/src/GUI/./optswx.h:22, from /<>/src/GUI/optswx.cpp:22: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/wx-3.2/wx/stringimpl.h:66, from /usr/include/wx-3.2/wx/unichar.h:15, from /usr/include/wx-3.2/wx/strvararg.h:19, from /usr/include/wx-3.2/wx/string.h:37, from /usr/include/wx-3.2/wx/memory.h:15, from /usr/include/wx-3.2/wx/object.h:19, from /usr/include/wx-3.2/wx/tokenzr.h:14, from /<>/src/GUI/./stdwx.h:24, from /<>/src/GUI/optswx.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /<>/test/cistranstest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/cistranstest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Linking CXX executable ../../bin/obgui cd /<>/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/x86_64-linux-gnu -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /<>/test/conversiontest.cpp make[4]: Leaving directory '/<>/builddir' [ 87%] Built target obgui make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/test /<>/builddir /<>/builddir/test /<>/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[4]: Entering directory '/<>/builddir' [ 87%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /<>/test/inchiwrite.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/conversiontest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/inchiwrite.cpp:30: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/inchiwrite.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /<>/test/graphsymtest.cpp [ 88%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /<>/src/formats/getinchi.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/graphsymtest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 88%] Linking CXX executable ../bin/test_inchiwrite cd /<>/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 88%] Built target test_inchiwrite make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/test /<>/builddir /<>/builddir/test /<>/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build make[4]: Entering directory '/<>/builddir' [ 88%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /<>/test/roundtrip.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/roundtrip.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/roundtrip.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 88%] Linking CXX executable ../bin/roundtrip cd /<>/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /<>/test/gziptest.cpp make[4]: Leaving directory '/<>/builddir' [ 89%] Built target roundtrip make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/scripts /<>/builddir /<>/builddir/scripts /<>/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build make[4]: Entering directory '/<>/builddir' [ 89%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o cd /<>/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /<>/scripts/python/openbabel/openbabel-python.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/gziptest.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/gziptest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /<>/test/addhtest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/scripts/python/openbabel/openbabel-python.cpp:3416: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/stdexcept:39, from /<>/scripts/python/openbabel/openbabel-python.cpp:3317: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/addhtest.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/addhtest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /<>/test/implicitHtest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/implicitHtest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/python/openbabel/openbabel-python.cpp: In function ‘PyObject* _wrap_new_dummy(PyObject*, PyObject*)’: /<>/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/python/openbabel/openbabel-python.cpp:21930:18: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/python/openbabel/openbabel-python.cpp:21930:79: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/python/openbabel/openbabel-python.cpp: In function ‘PyObject* _wrap_delete_dummy(PyObject*, PyObject*)’: /<>/scripts/python/openbabel/openbabel-python.cpp:21934:8: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/python/openbabel/openbabel-python.cpp:21934:72: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/python/openbabel/openbabel-python.cpp:21939:34: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 21939 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /<>/test/lssrtest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/lssrtest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/python/openbabel/openbabel-python.cpp: In function ‘void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)’: /<>/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /<>/test/isomorphismtest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/isomorphismtest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /<>/test/multicmltest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/multicmltest.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/multicmltest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /<>/test/periodictest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/periodictest.cpp:20: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /<>/test/regressionstest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/regressionstest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /<>/test/rotortest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/rotortest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /<>/test/shuffletest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/shuffletest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /<>/test/smilestest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/smilestest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /<>/test/spectrophoretest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/spectrophoretest.cpp:3: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/test/spectrophoretest.cpp:1: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /<>/test/squareplanartest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/squareplanartest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /<>/test/stereotest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/stereotest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /<>/test/stereoperceptiontest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/stereoperceptiontest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /<>/test/tautomertest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/tautomertest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /<>/test/tetrahedraltest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/tetrahedraltest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /<>/test/tetranonplanartest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/tetranonplanartest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /<>/test/tetraplanartest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/tetraplanartest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /<>/test/uniqueidtest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/uniqueidtest.cpp:1: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /<>/test/maereadertest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/maereadertest.cpp:19: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /<>/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /<>/test/aromatest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/aromatest.cpp:28: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/aromatest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /<>/test/atom.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/atom.cpp:27: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/atom.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /<>/test/bond.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/bond.cpp:28: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/bond.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /<>/test/cansmi.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/cansmi.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/cansmi.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /<>/test/charge_mmff94.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/charge_mmff94.cpp:13: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/charge_mmff94.cpp:10: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /<>/test/charge_gasteiger.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/charge_gasteiger.cpp:13: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/charge_gasteiger.cpp:10: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /<>/test/conversion.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/conversion.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/conversion.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /<>/test/datatest.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /<>/test/ffgaff.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/ffgaff.cpp:30: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/ffgaff.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /<>/test/ffghemical.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/ffghemical.cpp:30: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/ffghemical.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /<>/test/ffmmff94.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/obtest.h:8, from /<>/test/ffmmff94.cpp:28: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/ffmmff94.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /<>/test/ffuff.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/ffuff.cpp:30: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/ffuff.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /<>/test/formalcharge.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/formalcharge.cpp:29: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/formalcharge.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /<>/test/format.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/format.cpp:27: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/format.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /<>/test/formula.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/formula.cpp:30: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/formula.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /<>/test/internalcoord.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/internalcoord.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/internalcoord.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /<>/test/invalidsmarts.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /<>/test/invalidsmiles.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/invalidsmiles.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/invalidsmiles.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /<>/test/iterators.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/iterators.cpp:32: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/iterators.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /<>/test/logp_psa.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/logp_psa.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/logp_psa.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /<>/test/math.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /<>/test/mol.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/mol.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/mol.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /<>/test/pdbreadfile.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/pdbreadfile.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/pdbreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /<>/test/phmodel.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/phmodel.cpp:25: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/phmodel.cpp:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /<>/test/residue.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/residue.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/residue.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /<>/test/ringtest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/ringtest.cpp:33: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/ringtest.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /<>/test/smartstest.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/smartstest.cpp:30: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/smartstest.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /<>/test/smartsparse.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /<>/test/smilesmatch.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/smilesmatch.cpp:30: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /<>/test/smilesmatch.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /<>/test/unitcell.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /<>/test/cmlreadfile.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/test/cmlreadfile.cpp:26: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /<>/include/openbabel/mol.h:44, from /<>/test/cmlreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /<>/test/obtest.cpp [ 99%] Linking CXX executable ../bin/test_runner cd /<>/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [ 99%] Built target test_runner make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/scripts /<>/builddir /<>/builddir/scripts /<>/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/<>/builddir' make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build make[4]: Entering directory '/<>/builddir' [ 99%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o cd /<>/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /<>/scripts/perl/openbabel-perl.cpp In file included from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/scripts/perl/openbabel-perl.cpp:1775: /<>/include/openbabel/plugin.h:41:42: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/stdexcept:39, from /<>/scripts/perl/openbabel-perl.cpp:1734: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/perl/openbabel-perl.cpp: In function ‘void _wrap_new_Dummy(PerlInterpreter*, CV*)’: /<>/scripts/perl/openbabel-perl.cpp:11000:45: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/perl/openbabel-perl.cpp:11002:20: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/perl/openbabel-perl.cpp:11002:81: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/perl/openbabel-perl.cpp: In function ‘void _wrap_delete_Dummy(PerlInterpreter*, CV*)’: /<>/scripts/perl/openbabel-perl.cpp:11006:10: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/perl/openbabel-perl.cpp:11006:74: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/perl/openbabel-perl.cpp:11012:36: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /<>/scripts/perl/openbabel-perl.cpp: In function ‘void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)’: /<>/scripts/perl/openbabel-perl.cpp:41097:27: warning: ‘template struct std::binary_function’ is deprecated [-Wdeprecated-declarations] 41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Linking CXX shared module ../lib/x86_64-linux-gnu/_openbabel.so cd /<>/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/_openbabel.so "CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o" -lpython3.12 ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/<>/builddir' [100%] Built target bindings_python [100%] Linking CXX shared module ../lib/x86_64-linux-gnu/OpenBabel.so cd /<>/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_perl.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/<>=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/OpenBabel.so "CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o" /usr/lib/x86_64-linux-gnu/libperl.so.5.40 ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -ldl -lm -lpthread -lc -lcrypt make[4]: Leaving directory '/<>/builddir' [100%] Built target bindings_perl make[3]: Leaving directory '/<>/builddir' /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles 0 make[2]: Leaving directory '/<>/builddir' make -C /<>/builddir docs make[2]: Entering directory '/<>/builddir' /usr/bin/cmake -S/<> -B/<>/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 docs make[3]: Entering directory '/<>/builddir' /usr/bin/cmake -S/<> -B/<>/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles 0 make -f CMakeFiles/Makefile2 doc/CMakeFiles/docs.dir/all make[4]: Entering directory '/<>/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/depend make[5]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/doc /<>/builddir /<>/builddir/doc /<>/builddir/doc/CMakeFiles/docs.dir/DependInfo.cmake "--color=" make[5]: Leaving directory '/<>/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/build make[5]: Entering directory '/<>/builddir' cd /<> && /usr/bin/doxygen /<>/Doxyfile warning: Tag 'TCL_SUBST' at line 203 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'SYMBOL_CACHE_SIZE' at line 336 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'COLS_IN_ALPHA_INDEX' at line 867 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'HTML_TIMESTAMP' at line 963 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'FORMULA_TRANSPARENT' at line 1185 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'LATEX_SOURCE_CODE' at line 1324 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_SCHEMA' at line 1422 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_DTD' at line 1428 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'PERL_PATH' at line 1599 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 1611 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'MSCGEN_PATH' at line 1620 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_FONTNAME' at line 1650 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_FONTSIZE' at line 1655 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_TRANSPARENT' at line 1804 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: argument 'a4wide' for option PAPER_TYPE is not a valid enum value Using the default: a4! warning: doxygen no longer ships with the FreeSans font. You may want to clear or change DOT_FONTNAME. Otherwise you run the risk that the wrong font is being used for dot generated graphs. /<>/include/openbabel/rotor.h:580: warning: unbalanced grouping commands /<>/include/openbabel/stereo/tetraplanar.h:38: warning: multiple use of section label 'Combinations' while adding section, (first occurrence: /<>/include/openbabel/stereo/tetranonplanar.h, line 41) /<>/src/confsearch.cpp:336: warning: documented symbol 'int DiverseConfGen' was not declared or defined. /<>/include/openbabel/canon.h:28: warning: found documented return type for OpenBabel::CanonicalLabels that does not return anything /<>/include/openbabel/data_utilities.h:39: warning: The following parameters of OpenBabel::extract_thermochemistry(OpenBabel::OBMol &mol, bool bVerbose, int *Nsymm, int Nrotbonds, double dbdt, double *temperature, double *DeltaHf0, double *DeltaHfT, double *DeltaGfT, double *DeltaSfT, double *S0T, double *CVT, double *CPT, std::vector< double > &Scomponents, double *ZPVE) are not documented: parameter 'Nrotbonds' parameter 'dbdt' parameter 'CPT' parameter 'ZPVE' /<>/include/openbabel/data.h:163: warning: argument 'Unnamed' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::ParseLine(const char *line) /<>/include/openbabel/data.h:163: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::ParseLine(const char *line) is not documented: parameter 'line' /<>/include/openbabel/data.h:167: warning: argument 'dhof1' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) /<>/include/openbabel/data.h:167: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) is not documented: parameter 'dhofT' /<>/include/openbabel/forcefield.h:154: warning: found documented return type for OpenBabel::OBFFCalculation2::SetupPointers that does not return anything /<>/include/openbabel/forcefield.h:183: warning: found documented return type for OpenBabel::OBFFCalculation3::SetupPointers that does not return anything /<>/include/openbabel/forcefield.h:214: warning: found documented return type for OpenBabel::OBFFCalculation4::SetupPointers that does not return anything /<>/include/openbabel/griddata.h:53: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything /<>/include/openbabel/griddata.h:63: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything /<>/include/openbabel/griddata.h:65: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfPoints that does not return anything /<>/include/openbabel/griddata.h:69: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfSteps that does not return anything /<>/include/openbabel/rotamer.h:90: warning: found documented return type for OpenBabel::OBRotamerList::GetReferenceArray that does not return anything /<>/include/openbabel/rotamer.h:110: warning: found documented return type for OpenBabel::OBRotamerList::ExpandConformerList that does not return anything /<>/include/openbabel/rotor.h:79: warning: found documented return type for OpenBabel::OBRotorRule::GetReferenceAtoms that does not return anything /<>/include/openbabel/text.h:41: warning: argument 'pos' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /<>/include/openbabel/text.h:41: warning: argument 'ToInsertOnly' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /<>/include/openbabel/generic.h:508: warning: argument 'cart' of command @param is not found in the argument list of OBUnitCell::MinimumImageFractional(vector3 frac) /<>/include/openbabel/generic.h:508: warning: The following parameter of OpenBabel::OBUnitCell::MinimumImageFractional(vector3 frac) is not documented: parameter 'frac' make[5]: Leaving directory '/<>/builddir' Built target docs make[4]: Leaving directory '/<>/builddir' /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles 0 make[3]: Leaving directory '/<>/builddir' make[2]: Leaving directory '/<>/builddir' make[1]: Leaving directory '/<>' debian/rules override_dh_auto_test make[1]: Entering directory '/<>' BABEL_LIBDIR=/<>/builddir/lib/x86_64-linux-gnu \ LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu \ dh_auto_test cd builddir && make -j2 test ARGS\+=--verbose ARGS\+=-j2 make[2]: Entering directory '/<>/builddir' Running tests... /usr/bin/ctest --force-new-ctest-process --verbose -j2 UpdateCTestConfiguration from :/<>/builddir/DartConfiguration.tcl Parse Config file:/<>/builddir/DartConfiguration.tcl UpdateCTestConfiguration from :/<>/builddir/DartConfiguration.tcl Parse Config file:/<>/builddir/DartConfiguration.tcl Test project /<>/builddir Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: test_align_1 1: Test command: /<>/builddir/bin/test_runner "aligntest" "1" 1: Working Directory: /<>/builddir/test 1: Environment variables: 1: BABEL_DATADIR=/<>/data 1: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 1: Test timeout computed to be: 1500 test 2 Start 2: test_align_2 2: Test command: /<>/builddir/bin/test_runner "aligntest" "2" 2: Working Directory: /<>/builddir/test 2: Environment variables: 2: BABEL_DATADIR=/<>/data 2: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 2: Test timeout computed to be: 1500 1/229 Test #1: test_align_1 ..................... Passed 0.01 sec 2/229 Test #2: test_align_2 ..................... Passed 0.01 sec test 3 Start 3: test_align_3 3: Test command: /<>/builddir/bin/test_runner "aligntest" "3" 3: Working Directory: /<>/builddir/test 3: Environment variables: 3: BABEL_DATADIR=/<>/data 3: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 3: Test timeout computed to be: 1500 test 4 Start 4: test_align_4 4: Test command: /<>/builddir/bin/test_runner "aligntest" "4" 4: Working Directory: /<>/builddir/test 4: Environment variables: 4: BABEL_DATADIR=/<>/data 4: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 4: Test timeout computed to be: 1500 3/229 Test #3: test_align_3 ..................... Passed 0.01 sec test 5 Start 5: test_align_5 5: Test command: /<>/builddir/bin/test_runner "aligntest" "5" 5: Working Directory: /<>/builddir/test 5: Environment variables: 5: BABEL_DATADIR=/<>/data 5: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 5: Test timeout computed to be: 1500 4/229 Test #4: test_align_4 ..................... Passed 0.22 sec test 6 Start 6: test_alias_1 6: Test command: /<>/builddir/bin/test_runner "aliastest" "1" 6: Working Directory: /<>/builddir/test 6: Environment variables: 6: BABEL_DATADIR=/<>/data 6: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 6: Test timeout computed to be: 1500 5/229 Test #5: test_align_5 ..................... Passed 0.22 sec test 7 Start 7: test_automorphism_1 7: Test command: /<>/builddir/bin/test_runner "automorphismtest" "1" 7: Working Directory: /<>/builddir/test 7: Environment variables: 7: BABEL_DATADIR=/<>/data 7: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 7: Test timeout computed to be: 1500 7: testAutomorphisms 7: 8 6/229 Test #7: test_automorphism_1 .............. Passed 0.06 sec test 8 Start 8: test_automorphism_2 8: Test command: /<>/builddir/bin/test_runner "automorphismtest" "2" 8: Working Directory: /<>/builddir/test 8: Environment variables: 8: BABEL_DATADIR=/<>/data 8: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 8: Test timeout computed to be: 1500 6: 7/229 Test #6: test_alias_1 ..................... Passed 0.07 sec test 9 Start 9: test_automorphism_3 9: Test command: /<>/builddir/bin/test_runner "automorphismtest" "3" 9: Working Directory: /<>/builddir/test 9: Environment variables: 9: BABEL_DATADIR=/<>/data 9: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 9: Test timeout computed to be: 1500 8: Hao, Xu paper, fig. 2: structure 1 8/229 Test #8: test_automorphism_2 .............. Passed 0.05 sec test 10 Start 10: test_automorphism_4 10: Test command: /<>/builddir/bin/test_runner "automorphismtest" "4" 10: Working Directory: /<>/builddir/test 10: Environment variables: 10: BABEL_DATADIR=/<>/data 10: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 10: Test timeout computed to be: 1500 9: Hao, Xu paper, fig. 2: structure 2 9/229 Test #9: test_automorphism_3 .............. Passed 0.06 sec test 11 Start 11: test_automorphism_5 11: Test command: /<>/builddir/bin/test_runner "automorphismtest" "5" 11: Working Directory: /<>/builddir/test 11: Environment variables: 11: BABEL_DATADIR=/<>/data 11: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 11: Test timeout computed to be: 1500 10: Hao, Xu paper, fig. 2: structure 3 10/229 Test #10: test_automorphism_4 .............. Passed 0.05 sec test 12 Start 12: test_automorphism_6 12: Test command: /<>/builddir/bin/test_runner "automorphismtest" "6" 12: Working Directory: /<>/builddir/test 12: Environment variables: 12: BABEL_DATADIR=/<>/data 12: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 12: Test timeout computed to be: 1500 11: Hao, Xu paper, fig. 2: structure 4 11/229 Test #11: test_automorphism_5 .............. Passed 0.06 sec test 13 Start 13: test_automorphism_7 13: Test command: /<>/builddir/bin/test_runner "automorphismtest" "7" 13: Working Directory: /<>/builddir/test 13: Environment variables: 13: BABEL_DATADIR=/<>/data 13: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 13: Test timeout computed to be: 1500 12: Hao, Xu paper, fig. 2: structure 5 12/229 Test #12: test_automorphism_6 .............. Passed 0.06 sec test 14 Start 14: test_automorphism_8 14: Test command: /<>/builddir/bin/test_runner "automorphismtest" "8" 14: Working Directory: /<>/builddir/test 14: Environment variables: 14: BABEL_DATADIR=/<>/data 14: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 14: Test timeout computed to be: 1500 13: Hao, Xu paper, fig. 2: structure 6 13/229 Test #13: test_automorphism_7 .............. Passed 0.06 sec test 15 Start 15: test_automorphism_9 15: Test command: /<>/builddir/bin/test_runner "automorphismtest" "9" 15: Working Directory: /<>/builddir/test 15: Environment variables: 15: BABEL_DATADIR=/<>/data 15: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 15: Test timeout computed to be: 1500 14: Hao, Xu paper, fig. 2: structure 7 15: Hao, Xu paper, fig. 2: structure 8 14/229 Test #14: test_automorphism_8 .............. Passed 0.07 sec test 16 Start 16: test_automorphism_10 16: Test command: /<>/builddir/bin/test_runner "automorphismtest" "10" 16: Working Directory: /<>/builddir/test 16: Environment variables: 16: BABEL_DATADIR=/<>/data 16: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 16: Test timeout computed to be: 1500 15/229 Test #15: test_automorphism_9 .............. Passed 0.05 sec test 17 Start 17: test_builder_1 17: Test command: /<>/builddir/bin/test_runner "buildertest" "1" 17: Working Directory: /<>/builddir/test 17: Environment variables: 17: BABEL_DATADIR=/<>/data 17: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 17: Test timeout computed to be: 1500 17: Starting forcefield.sdf 16: Hao, Xu paper, fig. 2: structure 9 16/229 Test #16: test_automorphism_10 ............. Passed 0.07 sec test 18 Start 18: test_builder_2 18: Test command: /<>/builddir/bin/test_runner "buildertest" "2" 18: Working Directory: /<>/builddir/test 18: Environment variables: 18: BABEL_DATADIR=/<>/data 18: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 18: Test timeout computed to be: 1500 18: Starting filterset.sdf 18: 56 17: 18: 137 18: 135 18: 134 17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 18: 133 18: 129 17: /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 18: 126 18: 123 18: Ethanol 18: Dimethyl Ether 17/229 Test #18: test_builder_2 ................... Passed 1.49 sec test 19 Start 19: test_builder_3 19: Test command: /<>/builddir/bin/test_runner "buildertest" "3" 19: Working Directory: /<>/builddir/test 19: Environment variables: 19: BABEL_DATADIR=/<>/data 19: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 19: Test timeout computed to be: 1500 19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 18/229 Test #19: test_builder_3 ................... Passed 0.16 sec test 20 Start 20: test_builder_4 20: Test command: /<>/builddir/bin/test_runner "buildertest" "4" 20: Working Directory: /<>/builddir/test 20: Environment variables: 20: BABEL_DATADIR=/<>/data 20: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 20: Test timeout computed to be: 1500 20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 19/229 Test #20: test_builder_4 ................... Passed 0.16 sec test 21 Start 21: test_builder_5 21: Test command: /<>/builddir/bin/test_runner "buildertest" "5" 21: Working Directory: /<>/builddir/test 21: Environment variables: 21: BABEL_DATADIR=/<>/data 21: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 21: Test timeout computed to be: 1500 21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O 21: ============================== 21: *** Open Babel Warning in ParseSmiles 21: Ignoring stereochemistry. Not enough connections to this atom. 20/229 Test #21: test_builder_5 ................... Passed 0.16 sec test 22 Start 22: test_builder_6 22: Test command: /<>/builddir/bin/test_runner "buildertest" "6" 22: Working Directory: /<>/builddir/test 22: Environment variables: 22: BABEL_DATADIR=/<>/data 22: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 22: Test timeout computed to be: 1500 22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 21/229 Test #22: test_builder_6 ................... Passed 0.15 sec test 23 Start 23: test_canonconsistent_1 23: Test command: /<>/builddir/bin/test_runner "canonconsistenttest" "1" 23: Working Directory: /<>/builddir/test 23: Environment variables: 23: BABEL_DATADIR=/<>/data 23: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 23: Test timeout computed to be: 1500 23: PASSED TESTS: 18/18 22/229 Test #23: test_canonconsistent_1 ........... Passed 0.27 sec test 24 Start 24: test_canonconsistent_2 24: Test command: /<>/builddir/bin/test_runner "canonconsistenttest" "2" 24: Working Directory: /<>/builddir/test 24: Environment variables: 24: BABEL_DATADIR=/<>/data 24: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 24: Test timeout computed to be: 1500 24: PASSED TESTS: 10/10 23/229 Test #24: test_canonconsistent_2 ........... Passed 0.07 sec test 25 Start 25: test_canonconsistent_3 25: Test command: /<>/builddir/bin/test_runner "canonconsistenttest" "3" 25: Working Directory: /<>/builddir/test 25: Environment variables: 25: BABEL_DATADIR=/<>/data 25: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 25: Test timeout computed to be: 1500 25: PASSED TESTS: 20/20 24/229 Test #25: test_canonconsistent_3 ........... Passed 0.09 sec test 26 Start 26: test_canonfragment_1 26: Test command: /<>/builddir/bin/test_runner "canonfragmenttest" "1" 26: Working Directory: /<>/builddir/test 26: Environment variables: 26: BABEL_DATADIR=/<>/data 26: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 26: Test timeout computed to be: 1500 25/229 Test #26: test_canonfragment_1 ............. Passed 0.06 sec test 27 Start 27: test_canonstable_1 27: Test command: /<>/builddir/bin/test_runner "canonstabletest" "1" 27: Working Directory: /<>/builddir/test 27: Environment variables: 27: BABEL_DATADIR=/<>/data 27: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 27: Test timeout computed to be: 1500 26/229 Test #27: test_canonstable_1 ............... Passed 8.17 sec test 28 Start 28: test_carspacegroup_1 28: Test command: /<>/builddir/bin/test_runner "carspacegrouptest" "1" 28: Working Directory: /<>/builddir/test 28: Environment variables: 28: BABEL_DATADIR=/<>/data 28: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 28: Test timeout computed to be: 1500 27/229 Test #28: test_carspacegroup_1 ............. Passed 0.06 sec test 29 Start 29: test_carspacegroup_2 29: Test command: /<>/builddir/bin/test_runner "carspacegrouptest" "2" 29: Working Directory: /<>/builddir/test 29: Environment variables: 29: BABEL_DATADIR=/<>/data 29: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 29: Test timeout computed to be: 1500 28/229 Test #29: test_carspacegroup_2 ............. Passed 0.26 sec test 30 Start 30: test_carspacegroup_3 30: Test command: /<>/builddir/bin/test_runner "carspacegrouptest" "3" 30: Working Directory: /<>/builddir/test 30: Environment variables: 30: BABEL_DATADIR=/<>/data 30: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 30: Test timeout computed to be: 1500 29/229 Test #30: test_carspacegroup_3 ............. Passed 0.26 sec test 31 Start 31: test_carspacegroup_4 31: Test command: /<>/builddir/bin/test_runner "carspacegrouptest" "4" 31: Working Directory: /<>/builddir/test 31: Environment variables: 31: BABEL_DATADIR=/<>/data 31: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 31: Test timeout computed to be: 1500 30/229 Test #31: test_carspacegroup_4 ............. Passed 0.27 sec test 32 Start 32: test_cifspacegroup_1 32: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "1" 32: Working Directory: /<>/builddir/test 32: Environment variables: 32: BABEL_DATADIR=/<>/data 32: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 32: Test timeout computed to be: 1500 31/229 Test #32: test_cifspacegroup_1 ............. Passed 0.26 sec test 33 Start 33: test_cifspacegroup_2 33: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "2" 33: Working Directory: /<>/builddir/test 33: Environment variables: 33: BABEL_DATADIR=/<>/data 33: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 33: Test timeout computed to be: 1500 32/229 Test #33: test_cifspacegroup_2 ............. Passed 0.26 sec test 34 Start 34: test_cifspacegroup_3 34: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "3" 34: Working Directory: /<>/builddir/test 34: Environment variables: 34: BABEL_DATADIR=/<>/data 34: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 34: Test timeout computed to be: 1500 33/229 Test #34: test_cifspacegroup_3 ............. Passed 0.01 sec test 35 Start 35: test_cifspacegroup_4 35: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "4" 35: Working Directory: /<>/builddir/test 35: Environment variables: 35: BABEL_DATADIR=/<>/data 35: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 35: Test timeout computed to be: 1500 35: ============================== 35: *** Open Babel Warning in Find 35: Unknown space group error, please file a bug report. 35: ============================== 35: *** Open Babel Warning in Do 35: Converting to P 1 cell using available symmetry transformations. 34/229 Test #35: test_cifspacegroup_4 ............. Passed 0.29 sec test 36 Start 36: test_cifspacegroup_5 36: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "5" 36: Working Directory: /<>/builddir/test 36: Environment variables: 36: BABEL_DATADIR=/<>/data 36: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 36: Test timeout computed to be: 1500 35/229 Test #36: test_cifspacegroup_5 ............. Passed 0.26 sec test 37 Start 37: test_cifspacegroup_6 37: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "6" 37: Working Directory: /<>/builddir/test 37: Environment variables: 37: BABEL_DATADIR=/<>/data 37: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 37: Test timeout computed to be: 1500 36/229 Test #37: test_cifspacegroup_6 ............. Passed 0.26 sec test 38 Start 38: test_cifspacegroup_7 38: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "7" 38: Working Directory: /<>/builddir/test 38: Environment variables: 38: BABEL_DATADIR=/<>/data 38: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 38: Test timeout computed to be: 1500 37/229 Test #38: test_cifspacegroup_7 ............. Passed 0.27 sec test 39 Start 39: test_cifspacegroup_8 39: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "8" 39: Working Directory: /<>/builddir/test 39: Environment variables: 39: BABEL_DATADIR=/<>/data 39: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 39: Test timeout computed to be: 1500 38/229 Test #39: test_cifspacegroup_8 ............. Passed 0.28 sec test 40 Start 40: test_cifspacegroup_9 40: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "9" 40: Working Directory: /<>/builddir/test 40: Environment variables: 40: BABEL_DATADIR=/<>/data 40: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 40: Test timeout computed to be: 1500 39/229 Test #40: test_cifspacegroup_9 ............. Passed 0.29 sec test 41 Start 41: test_cifspacegroup_10 41: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "10" 41: Working Directory: /<>/builddir/test 41: Environment variables: 41: BABEL_DATADIR=/<>/data 41: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 41: Test timeout computed to be: 1500 40/229 Test #41: test_cifspacegroup_10 ............ Passed 0.29 sec test 42 Start 42: test_cifspacegroup_11 42: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "11" 42: Working Directory: /<>/builddir/test 42: Environment variables: 42: BABEL_DATADIR=/<>/data 42: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 42: Test timeout computed to be: 1500 17: /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 17: /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 17: /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 41/229 Test #42: test_cifspacegroup_11 ............ Passed 0.28 sec test 43 Start 43: test_cifspacegroup_12 43: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "12" 43: Working Directory: /<>/builddir/test 43: Environment variables: 43: BABEL_DATADIR=/<>/data 43: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 43: Test timeout computed to be: 1500 17: /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 17: /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 42/229 Test #43: test_cifspacegroup_12 ............ Passed 0.28 sec test 44 Start 44: test_cifspacegroup_13 44: Test command: /<>/builddir/bin/test_runner "cifspacegrouptest" "13" 44: Working Directory: /<>/builddir/test 44: Environment variables: 44: BABEL_DATADIR=/<>/data 44: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 44: Test timeout computed to be: 1500 43/229 Test #44: test_cifspacegroup_13 ............ Passed 0.13 sec test 45 Start 45: test_cistrans_1 45: Test command: /<>/builddir/bin/test_runner "cistranstest" "1" 45: Working Directory: /<>/builddir/test 45: Environment variables: 45: BABEL_DATADIR=/<>/data 45: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 45: Test timeout computed to be: 1500 44/229 Test #45: test_cistrans_1 .................. Passed 0.01 sec test 46 Start 46: test_cistrans_2 46: Test command: /<>/builddir/bin/test_runner "cistranstest" "2" 46: Working Directory: /<>/builddir/test 46: Environment variables: 46: BABEL_DATADIR=/<>/data 46: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 46: Test timeout computed to be: 1500 45/229 Test #46: test_cistrans_2 .................. Passed 0.01 sec test 47 Start 47: test_cistrans_3 47: Test command: /<>/builddir/bin/test_runner "cistranstest" "3" 47: Working Directory: /<>/builddir/test 47: Environment variables: 47: BABEL_DATADIR=/<>/data 47: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 47: Test timeout computed to be: 1500 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : double bond begin id is invalid. 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : double bond end id is invalid. 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. 46/229 Test #47: test_cistrans_3 .................. Passed 0.01 sec test 48 Start 48: test_cistrans_4 48: Test command: /<>/builddir/bin/test_runner "cistranstest" "4" 48: Working Directory: /<>/builddir/test 48: Environment variables: 48: BABEL_DATADIR=/<>/data 48: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 48: Test timeout computed to be: 1500 47/229 Test #48: test_cistrans_4 .................. Passed 0.01 sec test 49 Start 49: test_cistrans_5 49: Test command: /<>/builddir/bin/test_runner "cistranstest" "5" 49: Working Directory: /<>/builddir/test 49: Environment variables: 49: BABEL_DATADIR=/<>/data 49: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 49: Test timeout computed to be: 1500 48/229 Test #49: test_cistrans_5 .................. Passed 0.01 sec test 50 Start 50: test_cistrans_6 50: Test command: /<>/builddir/bin/test_runner "cistranstest" "6" 50: Working Directory: /<>/builddir/test 50: Environment variables: 50: BABEL_DATADIR=/<>/data 50: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 50: Test timeout computed to be: 1500 49/229 Test #50: test_cistrans_6 .................. Passed 0.07 sec test 51 Start 51: test_cistrans_7 51: Test command: /<>/builddir/bin/test_runner "cistranstest" "7" 51: Working Directory: /<>/builddir/test 51: Environment variables: 51: BABEL_DATADIR=/<>/data 51: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 51: Test timeout computed to be: 1500 50/229 Test #51: test_cistrans_7 .................. Passed 0.07 sec test 52 Start 52: test_cistrans_8 52: Test command: /<>/builddir/bin/test_runner "cistranstest" "8" 52: Working Directory: /<>/builddir/test 52: Environment variables: 52: BABEL_DATADIR=/<>/data 52: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 52: Test timeout computed to be: 1500 52: ============================== 52: *** Open Babel Information in IsOnSameAtom 52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 51/229 Test #52: test_cistrans_8 .................. Passed 0.06 sec test 53 Start 53: test_cistrans_9 53: Test command: /<>/builddir/bin/test_runner "cistranstest" "9" 53: Working Directory: /<>/builddir/test 53: Environment variables: 53: BABEL_DATADIR=/<>/data 53: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 53: Test timeout computed to be: 1500 53: ============================== 53: *** Open Babel Information in IsOnSameAtom 53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 52/229 Test #53: test_cistrans_9 .................. Passed 0.04 sec test 54 Start 54: test_conversion_1 54: Test command: /<>/builddir/bin/test_runner "conversion" "1" 54: Working Directory: /<>/builddir/test 54: Environment variables: 54: BABEL_DATADIR=/<>/data 54: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 54: Test timeout computed to be: 1500 54: ============================== 54: *** Open Babel Warning in WriteMolecule 54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 54: # Unit tests for OBConversion 54: 1..9 54: ok 1 54: ok 2 54: ok 3 54: ok 4 54: ok 5 54: ok 6 54: ok 7 54: ok 8 53/229 Test #54: test_conversion_1 ................ Passed 0.06 sec test 55 Start 55: test_graphsym_1 55: Test command: /<>/builddir/bin/test_runner "graphsymtest" "1" 55: Working Directory: /<>/builddir/test 55: Environment variables: 55: BABEL_DATADIR=/<>/data 55: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 55: Test timeout computed to be: 1500 55: Testing generic smiles <-> canonical smiles 55: smiles: C[C@H](O)N 55: mol1.NumAtoms = 4 55: canSmiles: C[C@H](O)N 55: mol2.NumAtoms = 4 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: Cl[C@@](CCl)(I)Br 55: mol1.NumAtoms = 6 55: canSmiles: ClC[C@](I)(Br)Cl 55: mol2.NumAtoms = 6 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: Cl/C=C/F 55: mol1.NumAtoms = 4 55: canSmiles: F/C=C/Cl 55: mol2.NumAtoms = 4 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 55: mol1.NumAtoms = 19 55: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O 55: mol2.NumAtoms = 19 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5 55: mol1.NumAtoms = 23 55: canSmiles: COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3 55: mol2.NumAtoms = 23 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 55: mol1.NumAtoms = 12 55: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O 55: mol2.NumAtoms = 12 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 55: mol1.NumAtoms = 23 55: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC 55: mol2.NumAtoms = 23 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C 55: mol1.NumAtoms = 18 55: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C 55: mol2.NumAtoms = 18 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC[C@H](O1)CC[C@@]12CCCO2 55: mol1.NumAtoms = 11 55: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 55: mol2.NumAtoms = 11 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CN1CCC[C@H]1c2cccnc2 55: mol1.NumAtoms = 12 55: canSmiles: CN1CCC[C@H]1c1cccnc1 55: mol2.NumAtoms = 12 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N 55: mol1.NumAtoms = 17 55: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O 55: mol2.NumAtoms = 17 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl 55: mol1.NumAtoms = 31 55: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C 55: mol2.NumAtoms = 31 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O 55: mol1.NumAtoms = 21 55: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C 55: mol2.NumAtoms = 21 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 55: mol1.NumAtoms = 11 55: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C 55: mol2.NumAtoms = 11 55: . 55: 54/229 Test #55: test_graphsym_1 .................. Passed 0.04 sec test 56 Start 56: test_graphsym_2 56: Test command: /<>/builddir/bin/test_runner "graphsymtest" "2" 56: Working Directory: /<>/builddir/test 56: Environment variables: 56: BABEL_DATADIR=/<>/data 56: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 56: Test timeout computed to be: 1500 56: Testing generic smiles <-> canonical smiles 56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O 56: mol1.NumAtoms = 24 56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O 56: mol2.NumAtoms = 24 56: . 56: 55/229 Test #56: test_graphsym_2 .................. Passed 0.03 sec test 57 Start 57: test_graphsym_3 57: Test command: /<>/builddir/bin/test_runner "graphsymtest" "3" 57: Working Directory: /<>/builddir/test 57: Environment variables: 57: BABEL_DATADIR=/<>/data 57: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 57: Test timeout computed to be: 1500 57: stereo/razinger_fig3.mol 57: 1: 1 57: 2: 1 57: 3: 1 57: 4: 1 57: 5: 2 57: 6: 2 57: 7: 2 57: 8: 2 57: 9: 3 57: 10: 3 57: 11: 3 57: 12: 3 57: 13: 4 57: 14: 4 57: stereo/razinger_fig7_1.mol 57: 1: 1 57: 2: 5 57: 3: 2 57: 4: 4 57: 5: 3 57: stereo/razinger_fig7_2.mol 57: 1: 4 57: 2: 5 57: 3: 7 57: 4: 6 57: 5: 6 57: 6: 7 57: 7: 5 57: 8: 4 57: 9: 3 57: 10: 3 57: 11: 2 57: 12: 2 57: 13: 1 57: 14: 1 57: stereo/razinger_fig7_3.mol 57: 1: 3 57: 2: 5 57: 3: 1 57: 4: 5 57: 5: 6 57: 6: 3 57: 7: 7 57: 8: 7 57: 9: 2 57: 10: 2 57: 11: 4 57: 12: 4 57: stereo/razinger_fig7_4.mol 57: 1: 7 57: 2: 5 57: 3: 6 57: 4: 6 57: 5: 3 57: 6: 4 57: 7: 1 57: 8: 2 57: 9: 4 57: 10: 3 57: stereo/razinger_fig7_5.mol 57: 1: 4 57: 2: 4 57: 3: 4 57: 4: 5 57: 5: 3 57: 6: 3 57: 7: 3 57: 8: 1 57: 9: 2 57: 10: 1 57: 11: 2 57: 12: 2 57: 13: 1 57: stereo/razinger_fig7_6.mol 57: 1: 3 57: 2: 4 57: 3: 3 57: 4: 3 57: 5: 3 57: 6: 1 57: 7: 2 57: 8: 1 57: 9: 2 57: 10: 1 57: 11: 2 57: 12: 1 57: 13: 2 57: stereo/razinger_fig7_7.mol 57: 1: 6 57: 2: 7 57: 3: 5 57: 4: 6 57: 5: 6 57: 6: 1 57: 7: 4 57: 8: 3 57: 9: 2 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_8.mol 57: 1: 6 57: 2: 7 57: 3: 5 57: 4: 6 57: 5: 5 57: 6: 1 57: 7: 2 57: 8: 1 57: 9: 2 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_9.mol 57: 1: 8 57: 2: 10 57: 3: 9 57: 4: 8 57: 5: 7 57: 6: 5 57: 7: 2 57: 8: 1 57: 9: 6 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_10.mol 57: 1: 10 57: 2: 13 57: 3: 11 57: 4: 12 57: 5: 9 57: 6: 5 57: 7: 2 57: 8: 1 57: 9: 6 57: 10: 7 57: 11: 8 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_11.mol 57: 1: 2 57: 2: 8 57: 3: 1 57: 4: 4 57: 5: 3 57: 6: 4 57: 7: 7 57: 8: 5 57: 9: 5 57: 10: 6 57: 11: 3 57: 12: 7 57: 13: 1 57: 14: 2 57: 15: 6 57: 16: 8 57: 17: 9 57: stereo/razinger_fig7_12.mol 57: 1: 6 57: 2: 16 57: 3: 5 57: 4: 4 57: 5: 7 57: 6: 8 57: 7: 13 57: 8: 11 57: 9: 9 57: 10: 12 57: 11: 3 57: 12: 15 57: 13: 1 57: 14: 2 57: 15: 10 57: 16: 14 57: 17: 17 57: stereo/razinger_fig7_13.mol 57: 1: 4 57: 2: 4 57: 3: 3 57: 4: 2 57: 5: 1 57: 6: 3 57: 7: 1 57: 8: 2 57: 9: 3 57: 10: 2 57: 11: 1 57: 12: 3 57: 13: 2 57: 14: 1 57: stereo/razinger_fig7_14.mol 57: 1: 2 57: 2: 3 57: 3: 4 57: 4: 4 57: 5: 3 57: 6: 1 57: 7: 1 57: stereo/razinger_fig7_15.mol 57: 1: 4 57: 2: 3 57: 3: 5 57: 4: 5 57: 5: 3 57: 6: 2 57: 7: 2 57: 8: 1 57: stereo/razinger_fig7_16.mol 57: 1: 2 57: 2: 3 57: 3: 4 57: 4: 4 57: 5: 3 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_17.mol 57: 1: 3 57: 2: 5 57: 3: 4 57: 4: 5 57: 5: 3 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_18.mol 57: 1: 3 57: 2: 2 57: 3: 2 57: 4: 3 57: 5: 2 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_19.mol 57: 1: 3 57: 2: 4 57: 3: 5 57: 4: 6 57: 5: 5 57: 6: 4 57: 7: 1 57: 8: 2 57: 9: 2 56/229 Test #57: test_graphsym_3 .................. Passed 0.06 sec test 58 Start 58: test_graphsym_4 58: Test command: /<>/builddir/bin/test_runner "graphsymtest" "4" 58: Working Directory: /<>/builddir/test 58: Environment variables: 58: BABEL_DATADIR=/<>/data 58: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 58: Test timeout computed to be: 1500 58: stereo/razinger_fig7_20.mol 58: 1: 3 58: 2: 3 58: 3: 4 58: 4: 5 58: 5: 5 58: 6: 4 58: 7: 1 58: 8: 1 58: 9: 2 58: 10: 2 58: stereo/razinger_fig7_21.mol 58: 1: 4 58: 2: 6 58: 3: 5 58: 4: 7 58: 5: 5 58: 6: 6 58: 7: 2 58: 8: 3 58: 9: 3 58: 10: 1 58: 11: 1 58: stereo/razinger_fig7_22.mol 58: 1: 2 58: 2: 2 58: 3: 2 58: 4: 2 58: 5: 1 58: 6: 1 58: 7: 1 58: 8: 1 58: stereo/razinger_fig7_23.mol 58: 1: 4 58: 2: 3 58: 3: 4 58: 4: 3 58: 5: 1 58: 6: 2 58: 7: 1 58: 8: 2 58: stereo/razinger_fig7_24.mol 58: 1: 4 58: 2: 3 58: 3: 3 58: 4: 4 58: 5: 2 58: 6: 2 58: 7: 1 58: 8: 1 58: stereo/razinger_fig7_25.mol 58: 1: 2 58: 2: 3 58: 3: 4 58: 4: 2 58: 5: 3 58: 6: 3 58: 7: 4 58: 8: 4 58: 9: 1 58: 10: 4 58: 11: 1 58: 12: 1 58: 13: 2 58: 14: 3 58: 15: 2 58: 16: 1 58: stereo/razinger_fig7_26.mol 58: 1: 4 58: 2: 3 58: 3: 3 58: 4: 4 58: 5: 3 58: 6: 3 58: 7: 1 58: 8: 1 58: 9: 2 58: 10: 2 58: 11: 2 58: 12: 2 58: stereo/razinger_fig7_27.mol 58: 1: 6 58: 2: 4 58: 3: 5 58: 4: 8 58: 5: 5 58: 6: 4 58: 7: 7 58: 8: 2 58: 9: 3 58: 10: 1 58: stereo/razinger_fig7_28.mol 58: 1: 2 58: 2: 3 58: 3: 2 58: 4: 3 58: 5: 2 58: 6: 3 58: 7: 1 58: 8: 1 58: 9: 1 58: stereo/razinger_fig7_29.mol 58: 1: 3 58: 2: 5 58: 3: 4 58: 4: 6 58: 5: 4 58: 6: 5 58: 7: 1 58: 8: 1 58: 9: 2 57/229 Test #58: test_graphsym_4 .................. Passed 0.05 sec test 59 Start 59: test_graphsym_5 59: Test command: /<>/builddir/bin/test_runner "graphsymtest" "5" 59: Working Directory: /<>/builddir/test 59: Environment variables: 59: BABEL_DATADIR=/<>/data 59: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 59: Test timeout computed to be: 1500 59: stereo/razinger_fig7_48.mol 59: 1: 2 59: 2: 3 59: 3: 3 59: 4: 2 59: 5: 1 59: 6: 1 59: 7: 2 59: 8: 1 59: 9: 1 59: 10: 2 59: stereo/razinger_fig7_49.mol 59: 1: 5 59: 2: 11 59: 3: 10 59: 4: 7 59: 5: 2 59: 6: 3 59: 7: 6 59: 8: 4 59: 9: 9 59: 10: 8 59: 11: 1 59: stereo/razinger_fig7_50.mol 59: 1: 3 59: 2: 5 59: 3: 5 59: 4: 3 59: 5: 1 59: 6: 1 59: 7: 4 59: 8: 2 59: 9: 4 59: stereo/razinger_fig7_51.mol 59: 1: 3 59: 2: 6 59: 3: 7 59: 4: 5 59: 5: 1 59: 6: 2 59: 7: 4 59: 8: 4 59: 9: 6 59: 10: 7 59: 11: 3 59: 12: 2 59: 13: 1 59: 14: 5 59: stereo/razinger_fig7_52.mol 59: 1: 2 59: 2: 4 59: 3: 4 59: 4: 2 59: 5: 1 59: 6: 1 59: 7: 3 59: 8: 4 59: 9: 4 59: 10: 3 59: 11: 2 59: 12: 1 59: 13: 1 59: 14: 2 59: stereo/razinger_fig7_58.mol 59: 1: 3 59: 2: 2 59: 3: 4 59: 4: 4 59: 5: 5 59: 6: 2 59: 7: 3 59: 8: 3 59: 9: 3 59: 10: 1 59: 11: 1 59: stereo/razinger_fig7_59.mol 59: 1: 2 59: 2: 4 59: 3: 2 59: 4: 3 59: 5: 3 59: 6: 2 59: 7: 3 59: 8: 3 59: 9: 2 59: 10: 1 59: 11: 1 59: 12: 1 59: 13: 1 59: stereo/razinger_fig7_60.mol 59: 1: 3 59: 2: 7 59: 3: 4 59: 4: 5 59: 5: 6 59: 6: 4 59: 7: 5 59: 8: 6 59: 9: 3 59: 10: 2 59: 11: 1 59: 12: 2 59: 13: 1 59: stereo/razinger_fig7_64.mol 59: 1: 4 59: 2: 7 59: 3: 6 59: 4: 8 59: 5: 3 59: 6: 2 59: 7: 4 59: 8: 2 59: 9: 3 59: 10: 8 59: 11: 5 59: 12: 5 59: 13: 1 59: 14: 1 59: stereo/razinger_fig7_69.mol 59: 1: 2 59: 2: 2 59: 3: 2 59: 4: 2 59: 5: 2 59: 6: 2 59: 7: 1 59: 8: 1 59: 9: 1 59: 10: 1 59: 11: 1 59: 12: 1 58/229 Test #59: test_graphsym_5 .................. Passed 0.07 sec test 60 Start 60: test_gzip_1 60: Test command: /<>/builddir/bin/test_runner "gziptest" "1" 60: Working Directory: /<>/builddir/test 60: Environment variables: 60: BABEL_DATADIR=/<>/data 60: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 60: Test timeout computed to be: 1500 60: 60: # Testing gzip handling... 59/229 Test #60: test_gzip_1 ...................... Passed 0.26 sec test 61 Start 61: test_addh_1 61: Test command: /<>/builddir/bin/test_runner "addhtest" "1" 61: Working Directory: /<>/builddir/test 61: Environment variables: 61: BABEL_DATADIR=/<>/data 61: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 61: Test timeout computed to be: 1500 61: 61: # Testing addh handling... 61: /<>/test/files/3o8g_uff.sdf 61: /<>/test/files/../pdb_ligands_sdf/10gs_vww.sdf 61: /<>/test/files/../pdb_ligands_sdf/12gs_0hh.sdf 61: /<>/test/files/../pdb_ligands_sdf/13gs_sas.sdf 61: /<>/test/files/../pdb_ligands_sdf/19gs_bsp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a2n_tet.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a42_bzu.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a4l_dcf.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a4m_prh.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a4q_dpc.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a4r_gnh.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a5h_bba.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a5v_y3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a6v_npc.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a6w_nip.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a72_pad.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a7a_adc.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a7x_fka.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a82_dnn.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a85_0dy.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a86_0zb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a8t_061.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a96_xan.sdf 61: /<>/test/files/../pdb_ligands_sdf/1a97_5gp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aax_bpm.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ab8_fok.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aco_tra.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1adb_cnd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1add_1da.sdf 61: /<>/test/files/../pdb_ligands_sdf/1adg_sad.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ady_ham.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aed_dti.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aef_3ap.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aeh_24t.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aej_nvi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aek_idm.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aem_mpi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aen_25t.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aer_tia.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aev_amt.sdf 61: /<>/test/files/../pdb_ligands_sdf/1afc_scr.sdf 61: /<>/test/files/../pdb_ligands_sdf/1afl_atr.sdf 61: /<>/test/files/../pdb_ligands_sdf/1afq_0fg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1agw_su2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ai3_ndo.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ai4_dhy.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ai5_mnp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aj2_2ph.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ajn_aan.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ajp_omd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ajq_spa.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ajv_nmb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ajx_ah1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1akc_ppe.sdf 61: /<>/test/files/../pdb_ligands_sdf/1al7_hst.sdf 61: /<>/test/files/../pdb_ligands_sdf/1al8_dhp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1aln_ctd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1alw_isa.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ami_mic.sdf 61: /<>/test/files/../pdb_ligands_sdf/1amr_mae.sdf 61: /<>/test/files/../pdb_ligands_sdf/1an9_be2.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/1c85_oba.sdf 61: /<>/test/files/../pdb_ligands_sdf/1c86_opa.sdf 61: /<>/test/files/../pdb_ligands_sdf/1c88_ota.sdf 61: /<>/test/files/../pdb_ligands_sdf/1c8l_bin.sdf 61: /<>/test/files/../pdb_ligands_sdf/1c8t_tr1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1c97_ict.sdf 61: /<>/test/files/../pdb_ligands_sdf/1c9d_hf1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1c9e_mp1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 32 N 61: /<>/test/files/../pdb_ligands_sdf/1c9y_nva.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ca7_eno.sdf 61: /<>/test/files/../pdb_ligands_sdf/1caq_dps.sdf 61: /<>/test/files/../pdb_ligands_sdf/1cbq_re9.sdf 61: /<>/test/files/../pdb_ligands_sdf/1cci_dmi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ceb_amh.sdf 61: /<>/test/files/../pdb_ligands_sdf/1cel_ibz.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/1hu0_oxg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hu9_4hm.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hug_auc.sdf 61: /<>/test/files/../pdb_ligands_sdf/1huo_tte.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hvh_q82.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hw8_114.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hwi_115.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hwj_116.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hwk_117.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hwr_216.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf 61: /<>/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i2z_654.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i30_826.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i32_nmd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i33_tnd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i6k_tym.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i7g_az2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i7m_cg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i80_9hx.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i80_imr.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i83_ntu.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i8z_inl.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i91_inq.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i9q_iof.sdf 61: /<>/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf 61: /<>/test/files/../pdb_ligands_sdf/1iay_avg.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/1inf_st4.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ing_st5.sdf 61: /<>/test/files/../pdb_ligands_sdf/1inh_st6.sdf 61: /<>/test/files/../pdb_ligands_sdf/1inw_axp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1iop_he6.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N 61: /<>/test/files/../pdb_ligands_sdf/1iov_pob.sdf 61: /<>/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf 61: /<>/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1iql_xmj.sdf 61: /<>/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ish_enp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1isi_enq.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ism_nca.sdf 61: /<>/test/files/../pdb_ligands_sdf/1iss_mcg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1it6_cyu.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/1m7a_mqu.sdf 61: /<>/test/files/../pdb_ligands_sdf/1m7q_dqo.sdf 61: /<>/test/files/../pdb_ligands_sdf/1m7y_ppg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1m8d_clw.sdf 61: /<>/test/files/../pdb_ligands_sdf/1m8i_5ni.sdf 61: /<>/test/files/../pdb_ligands_sdf/1m9b_ibg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1m9t_ine.sdf 61: /<>/test/files/../pdb_ligands_sdf/1map_ket.sdf 61: /<>/test/files/../pdb_ligands_sdf/1maq_pgu.sdf 61: /<>/test/files/../pdb_ligands_sdf/1mau_ltn.sdf 61: /<>/test/files/../pdb_ligands_sdf/1mbb_eeb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1mbx_ybt.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N 61: /<>/test/files/../pdb_ligands_sdf/1mbz_iot.sdf 61: /<>/test/files/../pdb_ligands_sdf/1mc1_pcx.sdf 61: /<>/test/files/../pdb_ligands_sdf/1md2_233.sdf 61: /<>/test/files/../pdb_ligands_sdf/1mdl_smn.sdf 61: /<>/test/files/../pdb_ligands_sdf/1mdr_apg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1me6_ivs.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/1qon_i40.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qpb_pym.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qpf_858.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qpl_587.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qs4_100.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qss_dg3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qtq_qsi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qv6_24b.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qvn_fri.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qvu_prl.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qw4_3ar.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qw5_14w.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qw8_kho.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qw9_khp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qx1_fmf.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qxk_429.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qxl_fr8.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qxs_s70.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qxw_m1c.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qxy_m2c.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qxz_m3c.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qy2_ipz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qy4_6pg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qy8_rdi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qye_cdy.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qz5_kab.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qz6_jas.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qzr_cdx.sdf 61: /<>/test/files/../pdb_ligands_sdf/1qzy_tde.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r0e_dfn.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r1h_bir.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r1i_ti1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r1j_oir.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r1k_p1a.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r1o_sdc.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r20_hwg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r31_mev.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r33_lka.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r34_lks.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r35_i58.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r3j_dga.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r3v_1cp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r3y_cp3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r4l_xx5.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r58_ao5.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r5g_ao1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r5h_ao2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r5k_gw5.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r6g_442.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r6n_434.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r78_fmd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r81_ud2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1r8e_p4p.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ra0_fpy.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rbo_cap.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rbq_keu.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rbz_kt5.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rc1_kt3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rcj_ma4.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rco_xdp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rcv_bv1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rd4_l08.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rd9_bv2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rdp_bv3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rdt_570.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rdt_l79.sdf 61: /<>/test/files/../pdb_ligands_sdf/1re8_bd2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rej_b1l.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rek_b8l.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rev_tb9.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rf2_bv4.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rf4_spq.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rf9_dbr.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rfn_pbz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rg1_ots.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rgb_eld.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rhj_pzn.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rhm_na4.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rhq_0zz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rjk_vdz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rkg_vd1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rkh_vd2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rm0_d6p.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rne_c60.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ro9_8br.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ros_deo.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rpg_cpa.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rpw_did.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rqd_gc7.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rr8_ttc.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rr8_ttg.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rry_204.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rs2_209.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rs4_45p.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rs8_dp2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rs9_d7p.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rsd_psb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rsi_977.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rt1_mkc.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rt2_tnk.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rt5_uc2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rt6_uc3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rt7_uc4.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rti_hef.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rv1_imz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rw8_580.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rwq_5ap.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rxo_rub.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ry0_pg2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ry8_rut.sdf 61: /<>/test/files/../pdb_ligands_sdf/1rzy_5as.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s0m_bap.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s0z_eb1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s13_2fh.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s14_nov.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s17_gnr.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s19_mc9.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s1j_iqz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s1s_wac.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s22_ula.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s2c_flf.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s38_maq.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s39_aqo.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s3v_tqd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s3w_tqt.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s5z_son.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s64_778.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s6h_4bz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s6p_iet.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s6q_tpb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s83_4ha.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s8c_bla.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s9d_afb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s9e_adb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s9f_ddy.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s9g_abz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s9i_5ea.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s9j_bbm.sdf 61: /<>/test/files/../pdb_ligands_sdf/1s9p_des.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sa5_bmv.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sc7_m38.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sc8_2in.sdf 61: /<>/test/files/../pdb_ligands_sdf/1scq_cnh.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sd3_sym.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ses_ahx.sdf 61: /<>/test/files/../pdb_ligands_sdf/1seu_sa3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sff_ik2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1siv_psi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sj0_e4d.sdf 61: /<>/test/files/../pdb_ligands_sdf/1skj_ur2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1skx_rfp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sl3_170.sdf 61: /<>/test/files/../pdb_ligands_sdf/1so3_tx4.sdf 61: /<>/test/files/../pdb_ligands_sdf/1soo_h5p.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sp4_ep2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sqa_ui1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sqo_ui2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sqt_ui3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sre_hab.sdf 61: /<>/test/files/../pdb_ligands_sdf/1srf_mtb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1srg_mhb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sri_dmb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1srj_nab.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sto_omp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1suq_185.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sv5_65b.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sv9_dif.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sve_i01.sdf 61: /<>/test/files/../pdb_ligands_sdf/1svg_i04.sdf 61: /<>/test/files/../pdb_ligands_sdf/1svh_i08.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sxg_171.sdf 61: /<>/test/files/../pdb_ligands_sdf/1syh_cpw.sdf 61: /<>/test/files/../pdb_ligands_sdf/1sze_173.sdf 61: /<>/test/files/../pdb_ligands_sdf/1szm_bi4.sdf 61: /<>/test/files/../pdb_ligands_sdf/1szo_cax.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t1r_imb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t1s_cbq.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t24_oxq.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t25_gag.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t26_gbd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t32_ohh.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t41_id5.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t4e_diz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t4p_2bh.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t4r_ahi.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t4t_dir.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t5f_dhh.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t5p_1fh.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N 61: /<>/test/files/../pdb_ligands_sdf/1t64_tsn.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t8i_ehd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t93_flv.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t9b_1cs.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t9c_1sm.sdf 61: /<>/test/files/../pdb_ligands_sdf/1t9w_nfn.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ta2_176.sdf 61: /<>/test/files/../pdb_ligands_sdf/1ta6_177.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tcw_im1.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tez_hdf.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tfj_dka.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tfz_869.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tg5_645.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tgv_5ud.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tgy_r1p.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tha_t33.sdf 61: /<>/test/files/../pdb_ligands_sdf/1thc_fl9.sdf 61: /<>/test/files/../pdb_ligands_sdf/1thl_0db.sdf 61: /<>/test/files/../pdb_ligands_sdf/1thz_326.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tip_f6p.sdf 17: /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 61: /<>/test/files/../pdb_ligands_sdf/1tjj_lpe.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tjj_pfs.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tjp_hpf.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tka_n3t.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tkb_n1t.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tkc_m6t.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tkd_d3t.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tkt_h12.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tkx_gwb.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tkz_h16.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tl1_h18.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tl3_h20.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tl8_ai3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tlc_f89.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf 61: /<>/test/files/../pdb_ligands_sdf/1to9_hmh.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tou_b1v.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tow_crz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tqs_sso.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tqu_gha.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tqv_sse.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tqw_blt.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tsl_a15.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tve_178.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tvo_frz.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf 61: /<>/test/files/../pdb_ligands_sdf/1tw3_ert.sdf 61: /<>/test/files/../pdb_ligands_sdf/1twn_ver.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 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/<>/test/files/../pdb_ligands_sdf/2iwi_hb1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N 61: /<>/test/files/../pdb_ligands_sdf/2iws_np4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2iwu_np5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2iwx_m1s.sdf 61: /<>/test/files/../pdb_ligands_sdf/2izk_gll.sdf 61: /<>/test/files/../pdb_ligands_sdf/2izr_brk.sdf 61: /<>/test/files/../pdb_ligands_sdf/2izs_brq.sdf 61: /<>/test/files/../pdb_ligands_sdf/2izu_p01.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j08_irf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j14_gni.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j2i_ly4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j2p_sc2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j2u_gsq.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j34_gs6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j38_gs5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j3k_hne.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j3q_tfl.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j47_gdv.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/2j95_gsx.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j9f_thv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2j9y_foo.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jai_cir.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jaj_d20.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jam_j60.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jau_po4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jav_5z5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jaw_bvp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jb4_a14.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jb8_hkv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jbt_4hp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jc0_699.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jc1_698.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jc6_qpp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jcs_ttp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jcv_ndp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jdr_l20.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jed_lg8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jev_nhq.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jew_720.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jey_hlo.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jf4_vdm.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jff_lk2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jfh_lk1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jfz_003.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jg0_ttz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jg3_ba2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jgi_ae3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jhg_ibo.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ji6_oxk.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ji7_oxt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ji8_fyn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ji9_tpw.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jid_gvb.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jiw_beu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jj3_jj3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jjg_l18.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jjk_r15.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jjo_ey5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jjp_kln.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jk7_bi6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jkh_bi7.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N 61: /<>/test/files/../pdb_ligands_sdf/2jkl_brx.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jkm_bii.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jko_bij.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jkq_vg8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jld_ag1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2jle_i15.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ki5_ac2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2lig_phn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2mas_pir.sdf 61: /<>/test/files/../pdb_ligands_sdf/2mbr_epu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nm2_neu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nm3_mpu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nmt_mim.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nmv_nml.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nmx_m25.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nn1_m28.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nn7_m29.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nni_mtk.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nnj_225.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nnl_erd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2no3_859.sdf 61: /<>/test/files/../pdb_ligands_sdf/2no6_etv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2no7_ldc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2no9_ltt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2noa_3tc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2np6_nea.sdf 61: /<>/test/files/../pdb_ligands_sdf/2np8_cc3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2npa_mmb.sdf 61: /<>/test/files/../pdb_ligands_sdf/2npf_mou.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nq6_hm4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nq7_hm5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nr9_pqe.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nru_t12.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nsd_4pi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nt7_902.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nta_521.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ntj_p1h.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nuv_2tn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nv7_555.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nvc_ita.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nvd_itb.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nw4_8nh.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nww_tb1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nx3_1nt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2nz5_226.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o0e_s3p.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o0u_c0m.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o0z_eps.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o2c_g6q.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o2u_738.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o3q_cxr.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o3t_cgr.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o3u_ngd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o3z_ai7.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o4j_vd4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o4r_vd5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o51_fru.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o5d_vr1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o5k_hbm.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o65_myf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o7n_2o7.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o7o_dxt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2o8h_227.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oae_ail.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oat_pfm.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oaz_i96.sdf 61: /<>/test/files/../pdb_ligands_sdf/2obd_pcw.sdf 61: /<>/test/files/../pdb_ligands_sdf/2obj_vrv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oc2_rx3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oci_tyc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oem_1ae.sdf 61: /<>/test/files/../pdb_ligands_sdf/2of2_547.sdf 61: /<>/test/files/../pdb_ligands_sdf/2of4_979.sdf 61: /<>/test/files/../pdb_ligands_sdf/2of8_bni.sdf 61: /<>/test/files/../pdb_ligands_sdf/2off_off.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ofu_1n9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ofv_242.sdf 61: /<>/test/files/../pdb_ligands_sdf/2og8_1n8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ogy_c2f.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ogz_u1n.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oh0_2py.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oh4_gig.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oi0_283.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oiq_sti.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oj9_bmi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ojf_4py.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ojg_19a.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ojj_82a.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ok1_33a.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ole_kr2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2olh_cbi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2om9_aja.sdf 61: /<>/test/files/../pdb_ligands_sdf/2onb_7pa.sdf 61: /<>/test/files/../pdb_ligands_sdf/2onc_sy1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ony_tmj.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ooh_ox3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oow_ox4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ooz_ox5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2op9_wr1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2opa_fhc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2opb_f21.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oph_277.sdf 61: /<>/test/files/../pdb_ligands_sdf/2opm_ni9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2opn_suf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2opp_hbq.sdf 61: /<>/test/files/../pdb_ligands_sdf/2opy_co9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oqv_ma9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2or4_qus.sdf 61: /<>/test/files/../pdb_ligands_sdf/2orj_bm3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oro_228.sdf 61: /<>/test/files/../pdb_ligands_sdf/2orp_r86.sdf 61: /<>/test/files/../pdb_ligands_sdf/2orq_msr.sdf 61: /<>/test/files/../pdb_ligands_sdf/2orr_333.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ors_391.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ort_342.sdf 61: /<>/test/files/../pdb_ligands_sdf/2osc_muh.sdf 17: /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr 61: /<>/test/files/../pdb_ligands_sdf/2ot1_n3p.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ouz_c3d.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ov4_aqp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ovv_pfh.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ovy_pfj.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ow3_bim.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ow6_nk1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ow7_nk2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ow9_sp6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oxd_k32.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oxx_k22.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oxy_k17.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oye_im8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oyf_iac.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oyq_n5p.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oyu_ims.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oz0_pyr.sdf 61: /<>/test/files/../pdb_ligands_sdf/2oz7_ca4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ozr_gg1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p15_ezt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p16_gg2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p1n_cfa.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p1s_gfg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p1t_3tn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p1u_4tn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p1v_5tn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p2h_994.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p2i_608.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p33_j07.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p37_m13.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p3l_g3a.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p3o_gta.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p3q_gp3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p3t_993.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p3u_663.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p41_g1g.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p4i_mr9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p4y_c03.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p53_nng.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p54_735.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p55_mra.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p59_gg4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p6f_gn8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p6g_3lp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p71_ihd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p7a_43m.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p7t_1em.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p8b_nsk.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p8o_bva.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p8s_417.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p93_me1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p94_me4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p95_me5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p98_ye7.sdf 61: /<>/test/files/../pdb_ligands_sdf/2p9a_ye6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2paf_npf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pax_4an.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pbw_doq.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pd3_tcl.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pd4_dcn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pdh_47d.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pe0_39z.sdf 17: /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 61: /<>/test/files/../pdb_ligands_sdf/2pe1_517.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pe2_464.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pe5_145.sdf 61: /<>/test/files/../pdb_ligands_sdf/2per_mnb.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pfg_ddd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pfh_ldt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pg2_k01.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pga_anu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pgl_n1c.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ph8_35a.sdf 61: /<>/test/files/../pdb_ligands_sdf/2phb_230.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pid_ysa.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pin_leg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pio_2mi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pit_4hy.sdf 61: /<>/test/files/../pdb_ligands_sdf/2piy_528.sdf 61: /<>/test/files/../pdb_ligands_sdf/2piz_606.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj0_922.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj1_578.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj2_864.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj3_86a.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj4_414.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj5_11b.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj6_059.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj7_235.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj8_17a.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pj9_281.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pja_33z.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pjb_983.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pjc_343.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pjl_047.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pjt_347.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pnc_clu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pnr_red.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pnu_enm.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pp1_llh.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pp3_lgt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pq9_gg9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pqz_g0g.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pr2_dg1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2prh_238.sdf 61: /<>/test/files/../pdb_ligands_sdf/2prl_ddq.sdf 61: /<>/test/files/../pdb_ligands_sdf/2prl_r2c.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ps1_oro.sdf 61: /<>/test/files/../pdb_ligands_sdf/2psj_cei.sdf 61: /<>/test/files/../pdb_ligands_sdf/2psu_muu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2psv_muv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pu2_dk2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2puj_hpz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pun_sr1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2put_f6r.sdf 61: /<>/test/files/../pdb_ligands_sdf/2puv_m6r.sdf 61: /<>/test/files/../pdb_ligands_sdf/2puz_nig.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pvh_p19.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pvj_p44.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pvk_p45.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pvl_p55.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pvm_p29.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pvn_p63.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pvv_ose.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pvw_g88.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pw0_trc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pwa_b2a.sdf 61: /<>/test/files/../pdb_ligands_sdf/2px1_rip.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pxh_bp5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pxi_gfh.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pyz_au4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pzi_axx.sdf 61: /<>/test/files/../pdb_ligands_sdf/2pzy_b18.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q09_di6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q1l_882.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q2n_h01.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q2y_mkr.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q2z_mkk.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q3j_h02.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q59_240.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q5a_16p.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q5g_1fa.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q5l_s1t.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q5p_241.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q5q_kpv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q5s_nza.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q61_sf1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q6b_hr2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q6c_hr1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q6j_a48.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q6m_p34.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q6n_1ci.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q6r_sf2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q7q_c2b.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q85_973.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q8g_azx.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q8i_rdc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q8m_fbp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q8s_l92.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q92_b23.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q93_b21.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q94_a04.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q95_a05.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q96_a18.sdf 61: /<>/test/files/../pdb_ligands_sdf/2q9f_c3s.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qbp_527.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qbq_4b3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qbr_910.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qbs_024.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qc6_g12.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qcg_5bu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qcm_jw5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qct_561.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qcx_pf1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qdt_i38.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qe2_452.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qe5_617.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qg0_a94.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qh6_ode.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qhn_582.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qhx_fe1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qhy_mz1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qhz_mz2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qi0_mz3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qi1_mz4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qi3_mz5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qi4_mz6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qi5_mz7.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qi6_mz8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qi7_mz9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qia_u20.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qie_8cs.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qiq_cyv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qiv_u21.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qje_bad.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qjm_cs2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qjr_pzf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ql6_tiz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qlq_sr2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qmy_ad1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qn1_0as.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qn2_0ma.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qn8_nby.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qnq_qn3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qnv_cdz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qo8_3cc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qoe_448.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qpj_i20.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qpl_bty.sdf 60/229 Test #17: test_builder_1 ................... Passed 20.11 sec test 62 Start 62: test_implicitH_1 62: Test command: /<>/builddir/bin/test_runner "implicitHtest" "1" 62: Working Directory: /<>/builddir/test 62: Environment variables: 62: BABEL_DATADIR=/<>/data 62: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 62: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/2qpu_qpu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qr2_vk3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qr9_hz3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qs1_ub1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qs2_ubf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qs3_ube.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qs4_ly5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qt0_nnr.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qt9_524.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qtb_474.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qtu_3as.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qu3_462.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qu5_276.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qu6_857.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qu9_eug.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qum_tag.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qv4_qv4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qwd_4am.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qwe_gna.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qwg_g28.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qwi_g20.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qx8_ml2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qyk_npv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qzr_s79.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qzs_250.sdf 61: /<>/test/files/../pdb_ligands_sdf/2qzz_emf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r0u_m54.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r0y_aly.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r1n_epl.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r1p_dpj.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r2l_pb9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r2w_4pg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r3m_scx.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r3n_scz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r3p_3sc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r3q_5sc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r40_20e.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r4f_rie.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r59_ph0.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r5n_rp5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r5q_1un.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r64_740.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r6w_llb.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r6y_llc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r7b_253.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r8o_t5x.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r8p_t6f.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r9c_grd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r9k_sgi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r9m_y11.sdf 62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 62: 62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 62: 62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2 62: 62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54 62: 62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37 62: 62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38 62: 62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32 62: 62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36 62: 62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5 62: 62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2 62: 62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6 62: 62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18 62: 62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15 62: 62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12 62: 62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20 62: 62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13 62: 62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17 62: 62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15 62: 62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22 62: 62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22 62: 62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3 62: 62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4 62: 62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 62: 61: /<>/test/files/../pdb_ligands_sdf/2r9n_y14.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r9o_y15.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r9s_255.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r9s_tfa.sdf 61/229 Test #62: test_implicitH_1 ................. Passed 0.06 sec test 63 Start 63: test_lssr_1 63: Test command: /<>/builddir/bin/test_runner "lssrtest" "1" 63: Working Directory: /<>/builddir/test 63: Environment variables: 63: BABEL_DATADIR=/<>/data 63: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 63: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/2r9w_23c.sdf 61: /<>/test/files/../pdb_ligands_sdf/2r9x_wh6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rah_11p.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rbe_zmg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rch_243.sdf 63: Shuffling: aromatics.smi 61: /<>/test/files/../pdb_ligands_sdf/2rcw_aai.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rdd_aic.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rdn_1pl.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rdt_2rd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2re8_gsu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rew_rew.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rf2_mrx.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rfh_23n.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rfn_am7.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rfs_am8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rg5_279.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rg6_287.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rgp_hyz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rgu_356.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rhr_emo.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rht_c1e.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rhu_mly.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rhw_c0e.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rhy_mlz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ria_289.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rib_gmh.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rid_291.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rie_293.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rip_34q.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rj4_ad7.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rjp_886.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rkd_3pp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rke_sat.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rki_tt1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2rl5_2rl.sdf 61: /<>/test/files/../pdb_ligands_sdf/2roy_p28.sdf 61: /<>/test/files/../pdb_ligands_sdf/2sli_skd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2tcl_ro4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2tct_ctc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2tdt_npi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2tmn_0fa.sdf 61: /<>/test/files/../pdb_ligands_sdf/2tys_plt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2upj_u02.sdf 61: /<>/test/files/../pdb_ligands_sdf/2usn_in8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uue_mtz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uuh_lmu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uuo_lk3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uup_lk4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uv5_amz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uvy_gvi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uvz_gvj.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uw0_gvk.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uw4_l15.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uw5_gvn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uw7_gvp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uw8_gvq.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uwd_2gg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uwl_895.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uwo_701.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uwp_894.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uxi_g50.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uxn_fda.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uy3_h33.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uy5_h35.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uyi_k02.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uym_k03.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uzl_c94.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uzt_ss3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uzv_ss5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2uzw_ss4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v00_v15.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v0i_ud1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v0z_c41.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v10_c61.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v11_c80.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v12_c39.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v13_c40.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v16_c47.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v2a_13p.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v2q_nvg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v2v_v12.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v2z_cdm.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v3e_nnd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v3h_i25.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v3i_xx6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v3o_i26.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v3r_xx7.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v42_nds.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v5x_v5x.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v5z_sag.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v77_pay.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v7m_dte.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v7v_5fd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v91_s55.sdf 61: /<>/test/files/../pdb_ligands_sdf/2v9c_mre.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vag_v25.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vaq_vaw.sdf 61: /<>/test/files/../pdb_ligands_sdf/2var_kdf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vau_v20.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vba_p4t.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vbb_vaz.sdf 62/229 Test #63: test_lssr_1 ...................... Passed 0.12 sec test 64 Start 64: test_lssr_2 64: Test command: /<>/builddir/bin/test_runner "lssrtest" "2" 64: Working Directory: /<>/builddir/test 64: Environment variables: 64: BABEL_DATADIR=/<>/data 64: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 64: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/2vbd_v10.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vbp_vb1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vc2_180.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vce_tc7.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vcg_s17.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vci_2gj.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vcj_2eq.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vcm_m11.sdf 64: Shuffling: nci.smi 61: /<>/test/files/../pdb_ligands_sdf/2vcq_d25.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vcw_zza.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vcx_d26.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vcz_vc3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vd0_d27.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vd1_d28.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vd4_p21.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vd5_bi8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vdm_agg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ve1_w2x.sdf 61: /<>/test/files/../pdb_ligands_sdf/2veg_pmm.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vek_asf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2veu_iz1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vev_iz2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vew_iz3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vex_iz4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vey_iz5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vf3_gvs.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vf5_glp.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vft_sor.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vg2_dpo.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vg5_nnc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vg6_nnb.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vg7_nni.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vgc_v35.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vgk_rez.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vgo_ad5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vgp_ad6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vh0_gsi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vh6_gsv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vi0_vam.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vi5_y19.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vin_505.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vio_l1o.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vip_l1r.sdf 61: /<>/test/files/../pdb_ligands_sdf/2viq_d55.sdf 61: /<>/test/files/../pdb_ligands_sdf/2viv_vg2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2viw_d56.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vj8_ha2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vkf_cf2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vkg_cf4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vku_dbe.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vle_dzn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vlh_pm9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vn0_tdz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vnp_ded.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vnt_qgg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vnw_m01.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vny_m02.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vo0_m03.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vo3_m04.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vo6_m05.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vpn_4cs.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vpo_6cs.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vpp_geo.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vpr_tdc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vq5_hba.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vqo_tfg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vqv_ha3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vrj_ncw.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vrx_447.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vsu_v55.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vtd_lkm.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vte_ik4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vu1_opi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vu2_pn5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vuk_p83.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vur_yx1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vv9_im9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vvc_lzf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vvn_nht.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vvo_a6p.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vvp_r52.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vvq_r10.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vvt_i24.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vvu_h22.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vvv_h21.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vw5_bc6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vwc_bc2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vwl_lzh.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vwn_h25.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vwo_lzg.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vwu_7x1.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vwv_7x3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vww_7x2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vwx_7x4.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vwy_7x5.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vwz_7x6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vx0_7x7.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vx1_7x8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vyp_rh9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vz7_pxi.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vzm_nrb.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vzq_unf.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vzs_gcs.sdf 61: /<>/test/files/../pdb_ligands_sdf/2vzt_pnj.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N 61: /<>/test/files/../pdb_ligands_sdf/2w05_frt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w06_frv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w08_tpo.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w09_cm9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w0a_cii.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w0b_cmw.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w0j_zat.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w0u_c7c.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w0v_lzr.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w0w_lzs.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w15_wr2.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w17_i19.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w1c_l0c.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w1e_l0e.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w1f_l0f.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w1g_l0g.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w1i_l0i.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w26_riv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w3b_vg9.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w3l_dro.sdf 61: /<>/test/files/../pdb_ligands_sdf/2w4i_vga.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/2ynh_eur.sdf 61: /<>/test/files/../pdb_ligands_sdf/2yni_cxd.sdf 61: /<>/test/files/../pdb_ligands_sdf/2yoj_8y6.sdf 61: /<>/test/files/../pdb_ligands_sdf/2yol_ebn.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ypu_i41.sdf 61: /<>/test/files/../pdb_ligands_sdf/2yvk_mru.sdf 61: /<>/test/files/../pdb_ligands_sdf/2ywp_a42.sdf 61: /<>/test/files/../pdb_ligands_sdf/2yxj_n3c.sdf 61: /<>/test/files/../pdb_ligands_sdf/2yxn_azy.sdf 61: /<>/test/files/../pdb_ligands_sdf/2yy1_nlc.sdf 61: /<>/test/files/../pdb_ligands_sdf/2yze_nob.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z0p_4pt.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z24_dor.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z2p_dol.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z2w_770.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z3h_blo.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z3i_bls.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z3y_f2n.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z4b_dc8.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z4w_749.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z4x_252.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z4z_sc0.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z50_028.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z52_h23.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z5u_faj.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z60_p3y.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z68_til.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 13 N 61: /<>/test/files/../pdb_ligands_sdf/2z6q_dcz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z71_pnv.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z78_h86.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z7h_gg3.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z7i_742.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z7k_bgu.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z7l_s91.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z94_tld.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z9k_doz.sdf 61: /<>/test/files/../pdb_ligands_sdf/2z9l_daz.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/3fi2_jk1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fi3_jk2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fi4_fi4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fj6_cih.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fjl_cjh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fjz_gpf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fk7_4dm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fkb_tnm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fkb_tnv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fkl_fkl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fkn_fkn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fl1_cgp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fl5_txq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3flf_ub3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fli_33y.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fln_3fn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3flw_flw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3flz_flz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fmz_2t1.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/3fv8_jk3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fvf_1jz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fvg_ms8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fvi_osf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fvk_8dx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fvl_bhk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fvn_9dx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fvo_8ep.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fvp_ub2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fw0_hh3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fw3_ets.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fw9_slx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fwa_ren.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fx4_fx4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fx6_bpx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fxp_d38.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fxv_643.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fxw_f10.sdf 61: /<>/test/files/../pdb_ligands_sdf/3fxz_fll.sdf 61: Hydrogens added when already 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/<>/test/files/../pdb_ligands_sdf/3g4w_8cl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g4y_9cl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g52_cee.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g53_lt1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g58_988.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g5e_q74.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g5h_ytt.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g5m_xm5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g6g_g6g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g6h_g6h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g6z_a7t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g70_a5t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g72_a6t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g75_b48.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g76_cz3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g7b_b47.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g7e_b46.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g7w_mlr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g82_mi3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g86_t18.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g8e_is1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g8i_ro7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g8o_30x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g90_j72.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g93_pb2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g9l_j67.sdf 61: /<>/test/files/../pdb_ligands_sdf/3g9n_j88.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gal_1gn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gam_mxx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gb2_g3b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gb9_a2f.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gc4_aaq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gc5_2mq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gc9_b45.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gch_oac.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gd2_708.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gdx_4bd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ge7_afq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gen_b43.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gep_24h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3geq_pp2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gfe_p37.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gfw_s22.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ggc_h26.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ggf_gvd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ggj_25h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ggs_2fd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ghc_ghc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gi2_ghw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gjr_dze.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gjw_gjw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gk1_32a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gk2_27a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gk4_53a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gkn_bih.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gko_aza.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gky_iph.sdf 61: /<>/test/files/../pdb_ligands_sdf/3glz_1bd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gmd_2m3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gn0_dmo.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gn7_3gn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gnv_xnz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gnw_xnc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3goi_loi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gok_p4o.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gol_xnd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gph_oid.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gqe_bcn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gql_gql.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gqy_dzg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gqz_gf7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gr2_gf4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gr4_dyy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3grj_g14.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gs0_6bd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gs4_7bd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gsg_gf1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gsm_vpu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gsy_deh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gt3_brv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gt9_516.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gta_851.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gtc_gtc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gu8_3gu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gub_gub.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gur_byg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gus_n11.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gv5_adi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gv9_gv9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gvb_3gv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gw5_72x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gwt_066.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gwx_epa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gxl_qig.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gxo_mqa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gyn_b42.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gz9_d32.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gzj_evs.sdf 61: /<>/test/files/../pdb_ligands_sdf/3gzx_bnl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h03_ubp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h06_vbp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h0a_d30.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h0c_ps4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h0f_pg5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h0q_b37.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h0s_b38.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h0v_m2t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h0w_n8m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h0y_48b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h10_97b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h1v_tk1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h2l_yak.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h3c_p1e.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h3f_oxm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h3q_h13.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h3r_14h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h3s_h15.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h3t_16h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h4b_bru.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h4v_dvp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h59_h59.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h5s_h5s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h5u_h5u.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h61_enl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h63_nhc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h6k_33t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h6o_d8g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h7w_018.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h82_020.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h89_nsx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h8b_nsy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h8c_nsz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h98_b5p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h9f_92m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h9k_ufp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h9o_9bd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3h9r_tak.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ha6_2jz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hab_677.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hac_361.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hb4_e2b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hc5_82x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hc6_088.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hc8_pd4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hcb_lt2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hcc_lt3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hcf_lt5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hch_rsm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hcm_s45.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hcp_fde.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hd2_pe0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hdm_mmg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hdn_gmg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hdz_pd6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hek_bd0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hem_d22.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hf6_lx0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hf8_ml0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hfb_ml4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hfg_17r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hfj_dz9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hfx_152.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hfz_mty.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hhk_77z.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hhm_kwt.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hhu_819.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hhx_pyg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hig_brn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hio_c2x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hj8_4cl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hjq_mbd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hk1_b64.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hkt_2sd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hkv_3ab.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hkw_ix6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hl5_9jz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hl7_i47.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hl8_bbp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hld_mja.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hlg_lva.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hll_i45.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hmm_855.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hmp_cx4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hmv_hbt.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hnb_768.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hng_8st.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hnh_ahq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ho0_dkd.sdf 63/229 Test #64: test_lssr_2 ...................... Passed 2.45 sec test 65 Start 65: test_lssr_3 65: Test command: /<>/builddir/bin/test_runner "lssrtest" "3" 65: Working Directory: /<>/builddir/test 65: Environment variables: 65: BABEL_DATADIR=/<>/data 65: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 65: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3ho2_n32.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ho9_n3a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hod_zzh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hok_q80.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hp9_cf1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hpt_yet.sdf 65: Shuffling: attype.00.smi 61: /<>/test/files/../pdb_ligands_sdf/3hq5_gkk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hqw_pf4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hqy_pf6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hqz_pf8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hr1_pf9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hrf_p47.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hrr_hc8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hsw_mcw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3huj_agh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hvi_619.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hvj_705.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hvk_719.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hwe_rks.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hwg_qed.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hxb_bd5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hxc_bd6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hxd_bd7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hxe_bd8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hxf_bd9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hxy_5al.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hy7_097.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hy9_098.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hyg_099.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hyx_auk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3hz5_z64.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/3lq8_88z.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lqs_psz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ls8_ajz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lsw_4mp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lt5_blq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ltn_pdq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lu6_imx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lu7_ipx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lu8_iqx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lvp_pdr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lvv_lbp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lw0_ccx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lxg_z73.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lxk_mi1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ly2_z72.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lyi_ocs.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lz6_a0d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3lzb_iti.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m02_2cf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m08_rar.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m0w_p77.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m11_aki.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m1o_cjz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m1s_dw1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 12 N 61: /<>/test/files/../pdb_ligands_sdf/3m1z_bmp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m2j_f5m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m2n_j74.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m2w_l8i.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m2x_bex.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m35_m35.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m3x_js7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m3z_3f5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m42_hgf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m50_ebt.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m51_yr1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m5c_pa9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3m5e_jdr.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/3mpf_n2d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mpm_5lk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mq4_z99.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mqe_416.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mqf_20x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mrt_12e.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mrv_16f.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mrx_17s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ms2_18s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ms3_anl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ms4_21n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ms5_oga.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ms5_ree.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ms7_22s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ms9_ms9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3msa_b3r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3msc_24s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mss_ms7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3msx_mgf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mt7_16o.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mt8_17t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mt9_18o.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mta_22o.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mtb_23v.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mtd_25e.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mtf_a3f.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mth_mpb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mtl_fef.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mu6_bxl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mv5_xfe.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mvh_wfe.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mvl_38p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mvm_39p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mvr_cm5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mvx_bhz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mvz_bhn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mw1_mih.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mwi_b25.sdf 61: /<>/test/files/../pdb_ligands_sdf/3my1_rfz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3my6_my6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3myg_eml.sdf 61: /<>/test/files/../pdb_ligands_sdf/3myq_e27.sdf 61: /<>/test/files/../pdb_ligands_sdf/3mzb_bhr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n0n_p9b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n0t_opy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n1v_3n1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n1w_3n2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n2e_osa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n2p_ayx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n2r_xjh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n2u_d3x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n2v_jt5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n2y_tef.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n31_fca.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n33_aes.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n36_gla.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n3g_935.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n45_3n3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n45_zol.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n46_3n5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n49_3n4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n59_3ds.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n5h_go0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n5j_go1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n5p_xfm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n5v_xfh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n5y_xfl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n6k_bfh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n7a_fa1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n7o_n7o.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n7r_n7r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n7s_3n6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n7s_3n7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n86_rjp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n87_n87.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n8k_d1x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n8n_n88.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n9r_td3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3n9s_td4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3na0_2dc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3na1_hcd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nal_dbk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nam_otk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nam_pty.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nan_hz1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nay_mp6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nb5_r21.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nbe_dld.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nbk_pns.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nbp_jgz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nbw_tr4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nc2_quz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nc4_26o.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nc6_piw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nc9_tr3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nca_tr2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ncz_3nc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nd7_pny.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ndm_3nd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3neo_g24.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nf6_imv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nf7_ciw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nf8_cdq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nf9_cd9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nfa_cbj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nfb_oae.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nfr_ewq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nhf_vvv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nhj_a2z.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nhk_vap.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nhl_ytr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nhp_hgz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nhr_rzw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nhu_m42.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nhw_zxz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nhy_a7b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nif_nif.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nj1_pyv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nj4_afx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3njo_p2m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3njq_njq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3njy_8xq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nko_nko.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nkq_nkq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nkr_nkr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nlb_5be.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nld_jss.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nlt_3xf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nlu_3xb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nlv_3xa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nly_3xc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nly_h4b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nlz_3xd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nm0_3xe.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nmq_7pp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nn7_bxa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nnu_edb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nnv_437.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nny_59r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nod_sci.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nox_6a5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3npr_ps7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nq9_oca.sdf 64/229 Test #65: test_lssr_3 ...................... Passed 0.87 sec test 66 Start 66: test_lssr_4 66: Test command: /<>/builddir/bin/test_runner "lssrtest" "4" 66: Working Directory: /<>/builddir/test 66: Environment variables: 66: BABEL_DATADIR=/<>/data 66: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 66: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3nr9_nr9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nri_dh7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nrm_nrm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ns1_pm6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ns9_ns9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nsg_tam.sdf 66: Shuffling: rings/tetrahedron.mdl 61: /<>/test/files/../pdb_ligands_sdf/3nsq_chz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nt5_ise.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ntb_t1n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nte_i3m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ntg_d72.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ntp_rzd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nty_5p3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ntz_3tz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nu0_3tu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nun_jmz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nup_3nu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nus_jnz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nuu_joz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nux_3nv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nuy_jpz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nvz_i3a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nw2_mpw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nw5_lgx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nw6_lgw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nw7_lgv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nw9_637.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nwb_659.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nwe_662.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nww_3nw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nx7_nhk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nxo_d2b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nxt_d2e.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nxv_d2f.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nxx_d2d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nxy_d2h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ny4_smx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ny6_v30.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ny7_sxm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ny8_jrz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ny9_jsz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nya_jtz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nyx_tz1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nz1_3ny.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nz6_d2j.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nz9_d2k.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nzb_d2n.sdf 66: Shuffling: rings/cubane.mdl 61: /<>/test/files/../pdb_ligands_sdf/3nzc_d2o.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nzs_nzs.sdf 61: /<>/test/files/../pdb_ligands_sdf/3nzu_nzu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o02_jn3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o0g_3o0.sdf 66: Shuffling: rings/cubane2.mdl 61: /<>/test/files/../pdb_ligands_sdf/3o0j_3oj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o0u_o47.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o15_3nm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o15_ifp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o1d_g72.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o23_mqy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o2f_p54.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o2k_qrp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o2m_46a.sdf 66: Shuffling: rings/octahedron.mdl 61: /<>/test/files/../pdb_ligands_sdf/3o2n_mzx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o2x_3o2.sdf 66: Shuffling: rings/bridged1.mdl 61: /<>/test/files/../pdb_ligands_sdf/3o2y_plm.sdf 66: Shuffling: rings/fullerene20.mdl 61: /<>/test/files/../pdb_ligands_sdf/3o3j_bb4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o50_lje.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o51_ljf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o57_zg2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o5r_fk5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o5x_jzg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o64_786.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o6j_hqn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o6o_94m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o73_o73.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o76_gtb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o7u_o7u.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o8a_o8a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o8g_o8g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o8h_o8h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o8i_m1t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o95_01t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o96_iqo.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o99_k13.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9a_k14.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9b_k2a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9c_k20.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9d_k19.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9e_a60.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9f_k2d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9g_f53.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9h_k2e.sdf 66: Shuffling: rings/fullerene60.mdl 61: /<>/test/files/../pdb_ligands_sdf/3o9i_a61.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9j_rp6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9k_ett.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9l_lpn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9m_bez.sdf 61: /<>/test/files/../pdb_ligands_sdf/3o9v_10t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oad_lpo.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oag_lpq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oaw_oaw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oax_id3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oc0_b2q.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ocb_xm1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3occ_dih.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ocg_ocg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3och_2mx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ocw_3am.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ocx_2am.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ocz_sra.sdf 61: /<>/test/files/../pdb_ligands_sdf/3odk_odk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oe4_610.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oe5_611.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oe8_itd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oel_dgl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oem_oem.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ogq_ab1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ogt_fmv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ohl_ohl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oho_z79.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oi7_oi7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oia_a31.sdf 61: /<>/test/files/../pdb_ligands_sdf/3oil_vz5.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/3p5r_fgg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p6d_zgb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p6e_zgc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p6f_fbz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p6n_dso.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p6o_etg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p6p_a6b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p6t_sbf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p6x_c3q.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p76_p76.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p78_p78.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p79_p79.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p7a_p7a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p7b_p7b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p88_p88.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p89_89p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p8h_p8h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p8n_l4t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3p8o_l5t.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/3pci_ihb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pcj_ino.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pck_nno.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pcu_lx8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pcw_fbf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pd4_a3g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pd8_ha7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pd9_ha5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pdc_zyi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pdj_3pj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pdq_kc6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pe1_3ng.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pe2_e1b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pe6_zyh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pec_zyg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ped_zyf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3peq_3eq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pfp_035.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pfp_036.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pgi_f41.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pgl_rzx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pgq_gy3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3phe_c9a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3phj_dhk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pi5_3p5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pix_027.sdf 61: /<>/test/files/../pdb_ligands_sdf/3piz_03c.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pj1_lhl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pj2_04k.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pj3_04l.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pj8_404.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pjc_pjc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pka_y02.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pkc_y08.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pkd_y10.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pld_f90.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pll_f06.sdf 61: /<>/test/files/../pdb_ligands_sdf/3plz_470.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pm4_f5n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pml_1gc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pmu_f7l.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pmy_41l.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pn1_ivh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pn3_pn3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pne_8ax.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pnf_8bx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pnh_8cx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3po4_dds.sdf 61: /<>/test/files/../pdb_ligands_sdf/3poo_s69.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pp0_03q.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pp1_izg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ppk_fni.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ppm_jg1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ppo_dck.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pr2_7mn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pre_3re.sdf 61: /<>/test/files/../pdb_ligands_sdf/3prf_fp3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pri_fp4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3prz_3rz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ps1_zh2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ps2_zh4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ps3_l53.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ps6_3ps.sdf 61: /<>/test/files/../pdb_ligands_sdf/3psb_sm6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3psy_rb9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ptg_932.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ptq_nfg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pup_os1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 18 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 26 N 61: /<>/test/files/../pdb_ligands_sdf/3pvg_k68.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pvu_qrw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pvw_qrx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pwd_cz0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3pwh_zma.sdf 61: 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/<>/test/files/../pdb_ligands_sdf/3sa4_f72.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sa6_f71.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sa7_55a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sa8_k83.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sa9_a68.sdf 61: /<>/test/files/../pdb_ligands_sdf/3saa_77f.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sab_f78.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sac_af8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sad_040.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sap_e2i.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sax_e50.sdf 61: /<>/test/files/../pdb_ligands_sdf/3say_oft.sdf 61: /<>/test/files/../pdb_ligands_sdf/3saz_043.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sb0_i93.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sc1_3s1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3scs_glf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3scu_ce5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3scz_hpa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sd0_tsk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sd5_sd5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sdf_ltc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sdg_3se.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sdv_911.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sdx_gcy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sec_pfu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sfc_s53.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sff_0di.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sfh_1di.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sfi_3sf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sfk_d67.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sgt_p09.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sgv_2bj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sgx_0fw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sgy_06w.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sh0_sax.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sh2_5dr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sh7_bb0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3she_i85.sdf 61: /<>/test/files/../pdb_ligands_sdf/3shy_5fo.sdf 61: /<>/test/files/../pdb_ligands_sdf/3shz_5co.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sie_5bo.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sjf_jrg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sjg_sdr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sjt_5ab.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sjx_qrg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sk2_gri.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ska_053.sdf 61: /<>/test/files/../pdb_ligands_sdf/3skc_br2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ske_054.sdf 61: /<>/test/files/../pdb_ligands_sdf/3skh_058.sdf 61: /<>/test/files/../pdb_ligands_sdf/3skk_4u7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sl4_jn4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sl5_j25.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sl6_jn8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sl8_jn7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3slh_gpj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sls_77d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sm0_aek.sdf 61: /<>/test/files/../pdb_ligands_sdf/3smi_qdr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3smj_fdr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3smk_cw7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sml_fw1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3smm_fja.sdf 61: /<>/test/files/../pdb_ligands_sdf/3smn_fc7.sdf 65/229 Test #66: test_lssr_4 ...................... Passed 0.74 sec test 67 Start 67: test_lssr_5 67: Test command: /<>/builddir/bin/test_runner "lssrtest" "5" 67: Working Directory: /<>/builddir/test 67: Environment variables: 67: BABEL_DATADIR=/<>/data 67: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 67: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3smq_tdu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3smr_np7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sms_rnh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sn5_k2b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sn7_540.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sni_546.sdf 67: Verify LSSR: rings/tetrahedron.mdl 61: /<>/test/files/../pdb_ligands_sdf/3sor_o58.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sos_o61.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sp3_suc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sp5_cx7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sp7_03b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sp9_il2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3spf_b50.sdf 61: /<>/test/files/../pdb_ligands_sdf/3spw_t7m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sqp_3j8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sqq_99z.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sqy_q11.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sr4_tt8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sr5_q12.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sr6_mte.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sr6_rmo.sdf 61: /<>/test/files/../pdb_ligands_sdf/3srb_28s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3src_28n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3srq_q19.sdf 61: /<>/test/files/../pdb_ligands_sdf/3srr_q20.sdf 61: /<>/test/files/../pdb_ligands_sdf/3srs_m23.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sru_q26.sdf 61: /<>/test/files/../pdb_ligands_sdf/3srv_s19.sdf 61: /<>/test/files/../pdb_ligands_sdf/3srw_q27.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ssj_fnu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ssn_mvi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3st6_rve.sdf 61: /<>/test/files/../pdb_ligands_sdf/3std_mq0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3str_3li.sdf 61: /<>/test/files/../pdb_ligands_sdf/3su9_epz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sv3_5si.sdf 61: /<>/test/files/../pdb_ligands_sdf/3svh_krg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3svj_4li.sdf 67: Verify LSSR: rings/cubane.mdl 67: Verify LSSR: rings/cubane2.mdl 67: Verify LSSR: rings/octahedron.mdl 61: /<>/test/files/../pdb_ligands_sdf/3svp_jk5.sdf 67: Verify LSSR: rings/bridged1.mdl 67: Verify LSSR: rings/fullerene20.mdl 61: /<>/test/files/../pdb_ligands_sdf/3svq_jk4.sdf 67: Verify LSSR: rings/fullerene60.mdl 61: /<>/test/files/../pdb_ligands_sdf/3sw7_19k.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sw8_5li.sdf 61: /<>/test/files/../pdb_ligands_sdf/3swi_upn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sww_kxb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3swz_tok.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sx0_sx0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3sx4_kxa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3szc_dcq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t03_3t0.sdf 66/229 Test #67: test_lssr_5 ...................... Passed 0.06 sec test 68 Start 68: test_isomorphism_1 68: Test command: /<>/builddir/bin/test_runner "isomorphismtest" "1" 68: Working Directory: /<>/builddir/test 68: Environment variables: 68: BABEL_DATADIR=/<>/data 68: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 68: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3t07_09c.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t0l_1ct.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t0m_2ct.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t0t_i30.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t11_3t1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t19_5ma.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t1d_td1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t1l_mqt.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t1m_dqt.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t2d_p6f.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t2v_kkj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t39_skm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t3m_rc2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t3s_9pl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t3y_md6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t40_3rg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t42_3t4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t44_igp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t4h_md5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t4j_zip.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t4k_emu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t4l_zea.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t4o_wa2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t4t_wa1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t4v_md3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t55_4rg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t5i_far.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t67_caq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t6i_nc8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t6i_nc9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t6i_z82.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t7m_udp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t7p_7sp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t7q_rb4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t83_sg5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t8m_3t8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t8v_btj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t8x_t8x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t8x_uli.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t9c_ihp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t9e_i7p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3t9i_3t9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3taj_nbo.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tam_m06.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tbg_rtz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tc5_3t5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tcp_ckj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tct_3mi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tcz_r2z.sdf 67/229 Test #68: test_isomorphism_1 ............... Passed 0.04 sec test 69 Start 69: test_isomorphism_2 69: Test command: /<>/builddir/bin/test_runner "isomorphismtest" "2" 69: Working Directory: /<>/builddir/test 69: Environment variables: 69: BABEL_DATADIR=/<>/data 69: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 69: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3td8_d2r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tda_pn0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tdb_3tb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tdc_0eu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tdt_26p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3te7_te7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3teh_dah.sdf 69: testIsomorphism2 61: /<>/test/files/../pdb_ligands_sdf/3tem_6a1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tfj_thg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tfn_2cj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tfp_03l.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tfq_07m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tfr_f3a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tfs_fha.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tfu_pl8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tfv_2cn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tg6_0mm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tge_tge.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tgg_0h3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tgm_3tg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3th8_th9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3th9_9y9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3thb_3ta.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tib_lvo.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tj2_tj2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tjc_0tp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tjd_6tp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tjp_13k.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tjs_d0r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tk5_d1q.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tk6_d46.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tkh_07s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tki_s25.sdf 69: 1 61: /<>/test/files/../pdb_ligands_sdf/3tkm_gw0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tl1_jro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tl5_980.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tlb_dsz.sdf 68/229 Test #69: test_isomorphism_2 ............... Passed 0.05 sec test 70 Start 70: test_isomorphism_3 70: Test command: /<>/builddir/bin/test_runner "isomorphismtest" "3" 70: Working Directory: /<>/builddir/test 70: Environment variables: 70: BABEL_DATADIR=/<>/data 70: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 70: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3tlc_7md.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tll_62d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tm0_b31.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tmz_06x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tn8_f18.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tod_xxb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tp0_fo5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tru_isj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tsk_qeg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tt0_07j.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tt4_e1s.sdf 70: testIsomorphism3 61: /<>/test/files/../pdb_ligands_sdf/3tti_kbi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ttj_jbi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ttr_lqz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ttz_07n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tu1_07g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tu9_5mm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tub_fpu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tuc_fpw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tud_fpx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tuh_tuh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tuw_pza.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tv4_tv4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tv5_rcp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tv6_b0r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tv7_07q.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tv8_dgj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tvc_e3p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tvq_dqh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tvw_07h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3twd_gob.sdf 61: /<>/test/files/../pdb_ligands_sdf/3twj_07r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tx9_3rn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3txo_07u.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ty0_082.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ty3_ggg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tyl_axw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tym_08r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tyn_cxw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tyo_dxw.sdf 70: 2 61: /<>/test/files/../pdb_ligands_sdf/3tyq_hi4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tyv_hi3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tz3_b36.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tz4_03h.sdf 69/229 Test #70: test_isomorphism_3 ............... Passed 0.05 sec test 71 Start 71: test_isomorphism_4 71: Test command: /<>/builddir/bin/test_runner "isomorphismtest" "4" 71: Working Directory: /<>/builddir/test 71: Environment variables: 71: BABEL_DATADIR=/<>/data 71: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 71: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3tz7_aqb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tz8_aqm.sdf 71: testIsomorphism4 61: /<>/test/files/../pdb_ligands_sdf/3tz9_aqu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tzb_aa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tzm_085.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tzs_phu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tzv_hex.sdf 61: /<>/test/files/../pdb_ligands_sdf/3tzv_lsc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u03_488.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u0p_und.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u0x_gti.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u18_y0x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u1y_03i.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u2d_08b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u2k_087.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u2o_03u.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u2x_aso.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u2z_07t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u3h_03w.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u3k_03v.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u4h_c8r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u4i_cvr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u4o_08e.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u4r_08f.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u4s_08p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u4u_lnh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u57_dh8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u5l_08k.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u6a_18p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u6h_03x.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u6i_044.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u7k_mdb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u7l_udb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u7m_fhf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u7n_uhf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u8d_u8d.sdf 71: 2 61: /<>/test/files/../pdb_ligands_sdf/3u8f_fgm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u8j_09o.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u8l_09q.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u8m_09r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u8n_09s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u8q_npu.sdf 70/229 Test #71: test_isomorphism_4 ............... Passed 0.05 sec test 72 Start 72: test_isomorphism_5 72: Test command: /<>/builddir/bin/test_runner "isomorphismtest" "5" 72: Working Directory: /<>/builddir/test 72: Environment variables: 72: BABEL_DATADIR=/<>/data 72: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 72: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3u8w_09j.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u9c_04g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u9f_clm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3u9n_09h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ua1_08y.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ua8_08w.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ua9_iwr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uag_uma.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uan_a3p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ud5_j1a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3udd_34m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ude_j1b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3udl_kli.sdf 61: /<>/test/files/../pdb_ligands_sdf/3udn_09b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3udp_09d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3udq_09e.sdf 61: /<>/test/files/../pdb_ligands_sdf/3udv_j1c.sdf 61: /<>/test/files/../pdb_ligands_sdf/3udy_09g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ue8_09m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ueq_otu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uf9_fst.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ufl_508.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ufo_hw4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ufq_hw5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ufr_h5w.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ufs_hw6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uft_hw7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ufw_hw0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ugc_046.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uh0_tsb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uh4_xav.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uhm_rfn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ui7_c1l.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uiv_308.sdf 72: 3 72: 1 61: /<>/test/files/../pdb_ligands_sdf/3uix_q17.sdf 72: 2 72: 1 61: /<>/test/files/../pdb_ligands_sdf/3ujs_0v5.sdf 71/229 Test #72: test_isomorphism_5 ............... Passed 0.05 sec test 73 Start 73: test_isomorphism_6 73: Test command: /<>/builddir/bin/test_runner "isomorphismtest" "6" 73: Working Directory: /<>/builddir/test 73: Environment variables: 73: BABEL_DATADIR=/<>/data 73: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 73: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3ujs_xsp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uk4_xxd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uli_1n3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3um5_cp6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3um6_1cy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3umw_596.sdf 61: /<>/test/files/../pdb_ligands_sdf/3umx_q18.sdf 61: /<>/test/files/../pdb_ligands_sdf/3unz_0bz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uo4_0c0.sdf 73: testAutomorphismMask 61: /<>/test/files/../pdb_ligands_sdf/3uo5_0bx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uo6_0by.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uod_0c3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uoh_0c4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uoj_0c5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uok_0c6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uol_0c7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uon_qnb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3up2_0c8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3up7_0c9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3upe_0ca.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uph_0c1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3upi_0c2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3upj_u03.sdf 61: /<>/test/files/../pdb_ligands_sdf/3upq_zan.sdf 61: /<>/test/files/../pdb_ligands_sdf/3upr_1kx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uqf_bk5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uqg_b5a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ur4_0bw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ur5_dpf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3urk_0cg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3urq_qmp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3usd_idl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3usf_hoz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3usf_plr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ut3_emj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3utc_0jx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3utd_0cj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uu1_14b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uuo_0cv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uuz_0cb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uv3_0cm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uv6_0ch.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uv7_0cn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uvc_0d2.sdf 73: 4 73: 8 73: 0 1 2 3 4 5 9 8 7 10 11 12 13 73: 0 1 2 3 4 5 9 8 13 12 11 10 7 73: 4 3 2 1 0 5 9 8 7 10 11 12 13 73: 4 3 2 1 0 5 9 8 13 12 11 10 7 73: 10 7 8 13 12 11 9 2 1 0 5 4 3 73: 10 7 8 13 12 11 9 2 3 4 5 0 1 73: 12 13 8 7 10 11 9 2 1 0 5 4 3 61: /<>/test/files/../pdb_ligands_sdf/3uvp_048.sdf 73: 12 13 8 7 10 11 9 2 3 4 5 0 1 61: /<>/test/files/../pdb_ligands_sdf/3uwe_vjj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uwk_0df.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uwl_foz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uwm_0k2.sdf 72/229 Test #73: test_isomorphism_6 ............... Passed 0.05 sec test 74 Start 74: test_isomorphism_7 74: Test command: /<>/builddir/bin/test_runner "isomorphismtest" "7" 74: Working Directory: /<>/builddir/test 74: Environment variables: 74: BABEL_DATADIR=/<>/data 74: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 74: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3uwo_0dj.sdf 74: testAutomorphismMask2 61: /<>/test/files/../pdb_ligands_sdf/3ux0_0dv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uxd_0cu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uxe_465.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uxh_uxh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uxl_cfi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uxm_0dn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uyt_0ck.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uza_t4g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uzc_t4e.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uzx_aom.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uzx_aox.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uzz_asd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3uzz_tes.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v01_3v0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v04_v04.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v0l_2gw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v0m_5gw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v0n_4gw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v0q_bhe.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v0r_0fu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v1m_hpk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v1r_jth.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v1s_0lh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v1v_gst.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v1x_0fv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v2y_ml5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v35_nti.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v3m_0en.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v3q_tmy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v3v_myu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v3x_mtn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v49_pk0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v4a_pk1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v5a_abu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v5j_0f2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v5l_0g1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v5q_0f4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v5u_olc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v5w_8pr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v66_d3a.sdf 73/229 Test #74: test_isomorphism_7 ............... Passed 0.05 sec test 75 Start 75: test_isomorphism_8 75: Test command: /<>/builddir/bin/test_runner "isomorphismtest" "8" 75: Working Directory: /<>/builddir/test 75: Environment variables: 75: BABEL_DATADIR=/<>/data 75: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 75: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3v7t_0gx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v7w_zas.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v7x_d7a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v7y_a3n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v80_aoc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v8d_0gv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v8n_5ci.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v8p_znb.sdf 75: testAutomorphismPreMapping 61: /<>/test/files/../pdb_ligands_sdf/3v8q_5n5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v8r_5nb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v8s_0hd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v8w_0g2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v9b_ihm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3v9t_17l.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vad_0f1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vap_0fy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vbg_03m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vbq_0f5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vby_0fr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vc4_0fs.sdf 61: /<>/test/files/../pdb_ligands_sdf/3veh_0ga.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vev_0h4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vey_0h5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vf3_0gs.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vf6_0h6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vf8_0je.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vf9_477.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vfe_0hl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vgc_srb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vgn_fnn.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vgw_nvz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vha_vha.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vhc_vhc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vhd_vhe.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vhe_42q.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vhh_vhh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vhi_vhi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vhk_bpk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vhm_npk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vhv_ld1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vhw_vhw.sdf 75: 2 61: /<>/test/files/../pdb_ligands_sdf/3vi5_m4m.sdf 74/229 Test #75: test_isomorphism_8 ............... Passed 0.05 sec test 76 Start 76: test_isomorphism_9 76: Test command: /<>/builddir/bin/test_runner "isomorphismtest" "9" 76: Working Directory: /<>/builddir/test 76: Environment variables: 76: BABEL_DATADIR=/<>/data 76: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 76: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3vi7_cbd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vi8_13m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vid_4tt.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vje_zga.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vjh_j35.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vji_j53.sdf 76: testIsomorphism9 61: /<>/test/files/../pdb_ligands_sdf/3vjk_m51.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vjl_w94.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vjm_w61.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vjs_10s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vjt_10r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vlj_ddj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vm6_ri2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vn2_tls.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vn9_ank.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vng_fuu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vnj_psj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vnm_sdd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vo3_0kf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vp1_04a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vp2_bp0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vp3_bp8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vp4_bp9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vq5_mmj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vqe_fmq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vqs_jt1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vqu_o22.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vrt_ys2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vru_ys3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vrv_ysd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vrw_ys5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vrz_vrz.sdf 75/229 Test #76: test_isomorphism_9 ............... Passed 0.05 sec test 77 Start 77: test_multicml_1 77: Test command: /<>/builddir/bin/test_runner "multicmltest" "1" 77: Working Directory: /<>/builddir/test 77: Environment variables: 77: BABEL_DATADIR=/<>/data 77: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 77: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3vs0_vs0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vs1_vsa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vs2_vsb.sdf 77: 61: /<>/test/files/../pdb_ligands_sdf/3vs3_vse.sdf 77: # Testing handling of multi-molecule cml files... 61: /<>/test/files/../pdb_ligands_sdf/3vs4_vsf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vs5_vsg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vs6_vsh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vsj_2xp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vso_ek1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vsp_ek8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vsw_r31.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vsx_r32.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vt3_vdx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vt5_yi2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vt6_5yi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vt8_yi3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vt9_yi4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vtb_tka.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vtc_tk3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vtd_tkd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vu8_mds.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vuc_hhe.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vuz_k15.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vv0_kh3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vv7_0b1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vva_chw.sdf 76/229 Test #77: test_multicml_1 .................. Passed 0.04 sec test 78 Start 78: test_periodic_1 78: Test command: /<>/builddir/bin/test_runner "periodictest" "1" 78: Working Directory: /<>/builddir/test 78: Environment variables: 78: BABEL_DATADIR=/<>/data 78: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 78: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3vw6_im6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vw7_vpx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vw8_df6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vw9_hpj.sdf 77/229 Test #78: test_periodic_1 .................. Passed 0.01 sec test 79 Start 79: test_periodic_2 79: Test command: /<>/builddir/bin/test_runner "periodictest" "2" 79: Working Directory: /<>/builddir/test 79: Environment variables: 79: BABEL_DATADIR=/<>/data 79: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 79: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3vwj_db3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vwk_4gh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vyd_vyd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vye_vye.sdf 78/229 Test #79: test_periodic_2 .................. Passed 0.01 sec test 80 Start 80: test_periodic_3 80: Test command: /<>/builddir/bin/test_runner "periodictest" "3" 80: Working Directory: /<>/builddir/test 80: Environment variables: 80: BABEL_DATADIR=/<>/data 80: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 80: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3vyf_vyf.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vzb_sqs.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vzc_uul.sdf 61: /<>/test/files/../pdb_ligands_sdf/3vzv_vzv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w0a_ds5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w0c_6ds.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w0g_w07.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w0h_w12.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w0i_o11.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w0j_t08.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w0t_hpu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w0u_hpw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w0y_ds4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w10_ro9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w18_n13.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1f_1o5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1l_hro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1m_rro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1n_iro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1p_ero.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1q_yro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1r_mro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1t_wro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1u_lro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w1x_xro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w22_2ro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w23_3ro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w2c_n15.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w2j_qro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w2k_kro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w2l_vro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w2m_zro.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w2n_rod.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w2o_03p.sdf 79/229 Test #80: test_periodic_3 .................. Passed 0.05 sec test 81 Start 81: test_periodic_4 81: Test command: /<>/builddir/bin/test_runner "periodictest" "4" 81: Working Directory: /<>/builddir/test 81: Environment variables: 81: BABEL_DATADIR=/<>/data 81: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 81: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3w2s_w2r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w2u_rou.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w32_w32.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w33_w19.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w3j_c09.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w3k_l07.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w3l_rx8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w3o_roe.sdf 80/229 Test #81: test_periodic_4 .................. Passed 0.01 sec test 82 Start 82: test_regressions_1 82: Test command: /<>/builddir/bin/test_runner "regressionstest" "1" 82: Working Directory: /<>/builddir/test 82: Environment variables: 82: BABEL_DATADIR=/<>/data 82: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 82: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3w4i_8lg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w4j_2ld.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w4k_3ld.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w54_rnb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w55_1fm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w5e_nvw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w5q_3kl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w5r_loa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w5t_lhp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w68_viv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w69_ltz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w6y_w6y.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w70_w70.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w72_w7b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w73_w73.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w74_w74.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w75_w75.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w76_w76.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7c_w7c.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7d_w7d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7e_w7f.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7g_w7g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7h_w7h.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7i_w7i.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7j_w7j.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7k_w7k.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7l_w7l.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7m_w7m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7n_w7n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7o_w7o.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7p_w7p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7q_w7q.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w7r_w7a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w83_w83.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w84_w8z.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w85_w85.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w86_w86.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w87_w87.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w88_w88.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w9b_pe8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3w9h_p9d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wab_ddw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wav_dwv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3waw_dww.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wax_dwx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3way_dwy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wb2_ygp.sdf 81/229 Test #82: test_regressions_1 ............... Passed 0.05 sec test 83 Start 83: test_regressions_221 83: Test command: /<>/builddir/bin/test_runner "regressionstest" "221" 83: Working Directory: /<>/builddir/test 83: Environment variables: 83: BABEL_DATADIR=/<>/data 83: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 83: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3wc5_ddk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wc7_ef1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wcf_bh8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wch_8ph.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wci_bh5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wcj_e5s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wcl_bh3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wcm_er4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wd1_st7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wd4_a1l.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wd4_qub.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wd9_qpc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3weg_fps.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wez_n8v.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wf0_6dj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wf1_6gj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wf2_ndj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wf5_fz8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wf6_fz9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wf7_fs9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wf8_f76.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wf9_fs7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wfa_edt.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wff_wff.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wfg_wfg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wg8_6as.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wgp_ed9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wgt_qsc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wgw_t2b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wh0_o4b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wha_wha.sdf 61: /<>/test/files/../pdb_ligands_sdf/3whw_rux.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 16 N 82/229 Test #83: test_regressions_221 ............. Passed 0.04 sec test 84 Start 84: test_regressions_222 84: Test command: /<>/builddir/bin/test_runner "regressionstest" "222" 84: Working Directory: /<>/builddir/test 84: Environment variables: 84: BABEL_DATADIR=/<>/data 84: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 84: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3wi2_p98.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wi6_yrz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wig_chu.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wik_lct.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wil_lcd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wio_h3m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wix_lc3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wiy_lc6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wjw_u6m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wk0_o7m.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wk3_o7e.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wk4_s0a.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wk5_s0c.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wk6_s0b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wk7_s0d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wk8_s0e.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wk9_s0f.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wka_s0g.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wkb_s0i.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wkc_s0j.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wkd_s0k.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wke_aub.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wlu_lse.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wmh_jja.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wn4_d87.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wqh_skk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wqq_ib3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wqr_lsx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wqs_kbk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ws8_x4c.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ws9_x4d.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wsj_mk1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wsp_w09.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wt5_ya1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wt7_ya2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wth_im4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wtk_th4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wtm_n1y.sdf 83/229 Test #84: test_regressions_222 ............. Passed 0.05 sec test 85 Start 85: test_regressions_223 85: Test command: /<>/builddir/bin/test_runner "regressionstest" "223" 85: Working Directory: /<>/builddir/test 85: Environment variables: 85: BABEL_DATADIR=/<>/data 85: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 85: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3wto_n2y.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wtq_ys9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wv1_whh.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wv2_wgg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wv3_wll.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wvc_feg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wvc_zgp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wwr_3aj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wxc_c93.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wyc_nes.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wyj_h78.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wyk_3kg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wyl_3kb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wym_3k9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wyy_o17.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wz6_ixz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wz7_ixy.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wz8_ixv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wzd_lev.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wzj_o43.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wzk_o23.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wzo_zoe.sdf 61: /<>/test/files/../pdb_ligands_sdf/3wzq_zof.sdf 61: /<>/test/files/../pdb_ligands_sdf/3x31_41v.sdf 61: /<>/test/files/../pdb_ligands_sdf/3x36_41w.sdf 61: /<>/test/files/../pdb_ligands_sdf/3x44_pus.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zbx_6xe.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zc5_w9z.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zc6_vfc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zcl_5tf.sdf 84/229 Test #85: test_regressions_223 ............. Passed 0.04 sec test 86 Start 86: test_regressions_224 86: Test command: /<>/builddir/bin/test_runner "regressionstest" "224" 86: Working Directory: /<>/builddir/test 86: Environment variables: 86: BABEL_DATADIR=/<>/data 86: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 86: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3zcm_px3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zcv_n85.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zcw_4a2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zdg_xrx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zdh_xrs.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zdi_ugj.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zdu_38r.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zdw_ebs.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zep_1nx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zg2_udo.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zg3_udd.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zgg_iug.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zgz_84t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zh8_c58.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zhs_td6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zht_td9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zhu_td8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zhv_tdw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zhx_fm6.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zhz_fm7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zi0_fm8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zi4_sfl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zj6_vm2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zj7_c1k.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zj8_lr1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zk5_z18.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zk6_h1i.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zkn_wzv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zkp_erb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zku_hcv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zky_wt4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zl2_bwg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zln_h0y.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zlo_x8u.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zlq_6t9.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zlr_x0b.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zls_92p.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zlu_1ka.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zlw_mt8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zlx_5ez.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zly_yso.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zm4_22t.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zm9_qmq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zme_qc5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zn0_fad.sdf 61: /<>/test/files/../pdb_ligands_sdf/3znc_bz1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zno_se5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3znp_se2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3znq_ss8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3znr_nu9.sdf 85/229 Test #86: test_regressions_224 ............. Passed 0.05 sec test 87 Start 87: test_regressions_225 87: Test command: /<>/builddir/bin/test_runner "regressionstest" "225" 87: Working Directory: /<>/builddir/test 87: Environment variables: 87: BABEL_DATADIR=/<>/data 87: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 87: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3zns_nu7.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zo1_sij.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zo2_15i.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zo3_qni.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zo4_qwi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zoi_m2w.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zp4_tsa.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zpq_xf5.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zpr_3wc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zr7_or8.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zra_orb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zrb_orc.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zrk_zrk.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zrl_zrl.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zrm_zrm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zs4_1pr.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zsg_t75.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zsn_miv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zso_o2n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zsq_o4n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zsr_o3n.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zsv_zsv.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zsw_zsw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zsx_n44.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zsy_om3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zsz_om2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zt0_zt0.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zt1_om1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zt2_zt2.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zt3_zt4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zt6_acx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zt6_mal.sdf 61: /<>/test/files/../pdb_ligands_sdf/3ztx_ztx.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zu4_zu4.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zv6_4hb.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zv7_nhg.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zw3_zw3.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zws_avq.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zwt_kfz.sdf 86/229 Test #87: test_regressions_225 ............. Passed 0.04 sec test 88 Start 88: test_regressions_226 88: Test command: /<>/builddir/bin/test_runner "regressionstest" "226" 88: Working Directory: /<>/builddir/test 88: Environment variables: 88: BABEL_DATADIR=/<>/data 88: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 88: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/3zxe_pgz.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zxg_0sm.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zxh_e41.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zxi_tya.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zxr_iq1.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zxt_acp.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zxv_mxi.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zxz_krw.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zyf_147.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zyh_g0s.sdf 61: /<>/test/files/../pdb_ligands_sdf/3zze_6xp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a06_a06.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a07_az7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a0h_kap.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a0r_dtb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a16_h34.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a22_so4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a2j_as0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a4l_939.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a4o_664.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a4v_yfd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a4w_yfb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a4x_jup.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a50_dq6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a51_dq8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a55_p08.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a5s_n7f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a5y_g7x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a6e_ase.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a6k_i4d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a6l_p43.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a6s_gs9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a6v_iky.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a6w_5c1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a7b_3w4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a7b_3w5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a7c_e46.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a7g_12i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a7i_a7i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a7q_4mq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a7t_5fw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a7y_nhf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a7z_ay9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a81_dxc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a8g_dmx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a8h_puw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a8v_2an.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a92_f9k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a97_zpc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a9h_tvp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a9i_p9i.sdf 88: Rep: 0 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [HH] ([HH]) 88: 3 C --> C (C) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [CH] ([CH]) 88: 6 [CH3] --> [CH3] ([CH3]) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> [CH5] ([CH5]) 88: 9 C[H] --> C (C) 88: 10 [C][H] --> [CH] ([CH]) 88: 11 [CH3][H] --> C (C) 88: 12 [CH2]([H])[H] --> C (C) 88: 13 [U][H] --> [UH] ([UH]) 88: 14 [UH2] --> [UH2] ([UH2]) 88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 20 C[H:1] --> C (C) 88: 21 C[2H] --> C[2H] (C[2H]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 1 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [HH] ([HH]) 88: 3 C --> C (C) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [CH] ([CH]) 88: 6 [CH3] --> [CH3] ([CH3]) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> [CH5] ([CH5]) 88: 9 C[H] --> C[H] (C[H]) 88: 10 [C][H] --> [C][H] ([C][H]) 88: 11 [CH3][H] --> C[H] (C[H]) 88: 12 [CH2]([H])[H] --> C([H])[H] (C([H])[H]) 88: 13 [U][H] --> [U][H] ([U][H]) 88: 14 [UH2] --> [UH2] ([UH2]) 88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) 88: 20 C[H:1] --> C[H] (C[H]) 88: 21 C[2H] --> C[2H] (C[2H]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 2 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [H][H] ([H][H]) 88: 3 C --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [C][H] ([C][H]) 88: 6 [CH3] --> [C]([H])([H])[H] ([C]([H])([H])[H]) 88: 7 [CH4] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 8 [CH5] --> [C]([H])([H])([H])([H])[H] ([C]([H])([H])([H])([H])[H]) 88: 9 C[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 10 [C][H] --> [C][H] ([C][H]) 88: 11 [CH3][H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 12 [CH2]([H])[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 13 [U][H] --> [U][H] ([U][H]) 88: 14 [UH2] --> [U]([H])[H] ([U]([H])[H]) 88: 15 [C@@H](Br)(Cl)I --> [C@](Br)(Cl)(I)[H] ([C@](Br)(Cl)(I)[H]) 88: 16 Br[C@@H](Cl)I --> Br[C@@](Cl)(I)[H] (Br[C@@](Cl)(I)[H]) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) 88: 20 C[H:1] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 21 C[2H] --> C([2H])([H])([H])[H] (C([2H])([H])([H])[H]) 88: 22 c1ccccc1 --> c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H] (c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H]) 88: 23 c1cnccc1 --> c1(c(nc(c(c1[H])[H])[H])[H])[H] (c1(c(nc(c(c1[H])[H])[H])[H])[H]) 88: 24 c1c[nH]cc1 --> c1(c(n(c(c1[H])[H])[H])[H])[H] (c1(c(n(c(c1[H])[H])[H])[H])[H]) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 3 88: 0 [H] --> [#1] ([#1]) 88: 1 [H][H] --> [#1][#1] ([#1][#1]) 88: 2 [HH] --> [#1] ([#1]) 88: 3 C --> C (C) 88: 4 [C] --> C (C) 88: 5 [CH] --> C (C) 88: 6 [CH3] --> C (C) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> C (C) 88: 9 C[H] --> [C!H0] ([C!H0]) 88: 10 [C][H] --> [C!H0] ([C!H0]) 88: 11 [CH3][H] --> [C!H0] ([C!H0]) 88: 12 [CH2]([H])[H] --> [C!H0!H1] ([C!H0!H1]) 88: 13 [U][H] --> [U!H0] ([U!H0]) 88: 14 [UH2] --> [U] ([U]) 88: 15 [C@@H](Br)(Cl)I --> [C](Br)(Cl)I ([C](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C](Cl)I (Br[C](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 20 C[H:1] --> [C!H0] ([C!H0]) 88: 21 C[2H] --> C[2#1] (C[2#1]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) 88: 25 F[I]F --> FIF (FIF) 61: /<>/test/files/../pdb_ligands_sdf/4a9k_tyl.sdf 87/229 Test #88: test_regressions_226 ............. Passed 0.05 sec test 89 Start 89: test_regressions_227 89: Test command: /<>/builddir/bin/test_runner "regressionstest" "227" 89: Working Directory: /<>/builddir/test 89: Environment variables: 89: BABEL_DATADIR=/<>/data 89: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 89: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4a9m_p9m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a9n_a9n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a9o_a9o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a9r_ru5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a9s_ru9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a9t_a9t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4a9u_a9u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aa4_qc0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aa5_nqb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aa7_r82.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aac_aav.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aaw_r84.sdf 61: /<>/test/files/../pdb_ligands_sdf/4abu_ft1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4abv_ft2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4abw_42m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4abz_t1c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ac0_miy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ac2_43f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ac3_r83.sdf 61: /<>/test/files/../pdb_ligands_sdf/4acc_7yg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4acd_gr9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4acf_46b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4acg_6lq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ach_kdi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ae3_aov.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ael_4hn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4afe_ggy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4afj_sjj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4afz_tar.sdf 61: /<>/test/files/../pdb_ligands_sdf/4agl_p84.sdf 61: /<>/test/files/../pdb_ligands_sdf/4agm_p86.sdf 61: /<>/test/files/../pdb_ligands_sdf/4agn_nxg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ago_p74.sdf 61: /<>/test/files/../pdb_ligands_sdf/4agp_p51.sdf 61: /<>/test/files/../pdb_ligands_sdf/4agq_p96.sdf 61: /<>/test/files/../pdb_ligands_sdf/4agu_d15.sdf 61: /<>/test/files/../pdb_ligands_sdf/4agw_ng7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ai8_dza.sdf 88/229 Test #89: test_regressions_227 ............. Passed 0.05 sec test 90 Start 90: test_regressions_228 90: Test command: /<>/builddir/bin/test_runner "regressionstest" "228" 90: Working Directory: /<>/builddir/test 90: Environment variables: 90: BABEL_DATADIR=/<>/data 90: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 90: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4aiu_gc3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aj1_aj1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aj2_52c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aj4_vab.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajb_tap.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajd_f04.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajf_f03.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajg_f07.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajh_2b4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajj_88r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajj_88s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajl_88w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajn_88v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajo_88n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ajw_vwn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aky_4ll.sdf 61: /<>/test/files/../pdb_ligands_sdf/4al1_48t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4al4_w7e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4alg_1gh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4alh_a9p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4alk_e9p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4alu_79o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4alv_r9p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4alw_hy7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4alx_izn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4am8_pao.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ami_g90.sdf 61: /<>/test/files/../pdb_ligands_sdf/4amj_cvd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aml_gyu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4an3_5y0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4an9_2p7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4anb_yqy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4anm_wul.sdf 61: /<>/test/files/../pdb_ligands_sdf/4anp_3qi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ans_vgh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4anu_em7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4anv_751.sdf 61: /<>/test/files/../pdb_ligands_sdf/4anw_o92.sdf 61: /<>/test/files/../pdb_ligands_sdf/4anx_534.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aof_7l0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aoi_4k0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aoj_v4z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aot_gw8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ap7_f47.sdf 61: /<>/test/files/../pdb_ligands_sdf/4app_n53.sdf 61: /<>/test/files/../pdb_ligands_sdf/4apu_a2k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aq3_398.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aqc_88a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aqh_tb7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aqk_i6p.sdf 89/229 Test #90: test_regressions_228 ............. Passed 0.05 sec test 91 Start 91: test_regressions_240 91: Test command: /<>/builddir/bin/test_runner "regressionstest" "240" 91: Working Directory: /<>/builddir/test 91: Environment variables: 91: BABEL_DATADIR=/<>/data 91: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 91: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4aql_txc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ara_c56.sdf 61: /<>/test/files/../pdb_ligands_sdf/4arb_c57.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ark_m3k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4as7_6lx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4as9_4qs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4asa_59c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4asb_8to.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ase_av9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4asf_62u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4asg_814.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ask_k0i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4asx_6oj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4at3_lti.sdf 61: /<>/test/files/../pdb_ligands_sdf/4at4_t6e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4at5_muj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4att_hnv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4au8_z3r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aua_4au.sdf 61: /<>/test/files/../pdb_ligands_sdf/4auj_hnw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aux_xtc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4av4_fvq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4av5_fyz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4avg_sl6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4avh_fk9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4avi_xns.sdf 61: /<>/test/files/../pdb_ligands_sdf/4avj_j73.sdf 61: /<>/test/files/../pdb_ligands_sdf/4avv_ghe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4avx_itp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aw0_mjf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aw1_21o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aw2_22e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aw3_myv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4aw5_30k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4awg_ci3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4awi_aq2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4awk_ci1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ax9_n5n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4axa_rkd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4axb_fp1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4axf_4my.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ayu_n8p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4az0_s61.sdf 61: /<>/test/files/../pdb_ligands_sdf/4az3_s35.sdf 61: /<>/test/files/../pdb_ligands_sdf/4az7_log.sdf 61: /<>/test/files/../pdb_ligands_sdf/4azc_ngw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4azm_t4b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4azr_a9m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b05_32d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b0b_54f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b0c_c9h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b0g_vek.sdf 90/229 Test #91: test_regressions_240 ............. Passed 0.06 sec test 92 Start 92: test_regressions_241 92: Test command: /<>/builddir/bin/test_runner "regressionstest" "241" 92: Working Directory: /<>/builddir/test 92: Environment variables: 92: BABEL_DATADIR=/<>/data 92: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 92: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4b0i_kbp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b0j_3mq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b1f_krh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b1i_a8p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b1j_a1r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b1r_itc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b2h_c3f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b2l_tr7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b33_1np.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b35_4me.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b3a_tac.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b3d_5mi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b4l_1pe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b6c_b5u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b6e_10l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b6f_20l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b6l_9zp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b6o_3dq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b6q_bz5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b6s_2hn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b71_djl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b72_2fb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b73_4va.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b74_1lh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b76_pw1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b77_54m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b7d_qle.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b7p_9un.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b7t_cwt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b7z_q4q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b80_a36.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b81_zn4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b82_b3z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b83_b3v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b84_z5k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b85_b3w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b8l_a0p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b8u_ibk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b99_r4l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4b9d_ck7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bae_rwx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bal_hm6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bar_ikx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bb3_kka.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bb4_32w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bb5_hd2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bb6_hd1.sdf 91/229 Test #92: test_regressions_241 ............. Passed 0.05 sec test 93 Start 93: test_regressions_242 93: Test command: /<>/builddir/bin/test_runner "regressionstest" "242" 93: Working Directory: /<>/builddir/test 93: Environment variables: 93: BABEL_DATADIR=/<>/data 93: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 93: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4bbe_3o4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bbf_o19.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bbg_v02.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bbm_tc0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bbx_lkf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bbz_4oj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bc5_5fx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bc7_1do.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bcd_tdv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bcf_t6q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bcg_t3c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bch_t7z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bci_t3e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bcj_t9n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bcq_tjf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bda_vfb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdb_odo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdc_odh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdd_z0o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bde_cws.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdf_h3r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdg_p3j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdh_wvi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdi_hau.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdj_z2m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdk_rqq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bds_fpk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdt_huw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdy_cij.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bdz_19c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4be0_bf3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4be1_ci4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4be2_xz2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bel_b3p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bet_cdc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bfp_swy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bfs_zvs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bft_zvt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bfu_zvu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bfv_zvv.sdf 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 1). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 2). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 3). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 4). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 5). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 6). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 7). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 8). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 9). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 10). 61: /<>/test/files/../pdb_ligands_sdf/4bfw_zvw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bfx_zvx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bfy_zvy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bfz_zvz.sdf 92/229 Test #93: test_regressions_242 ............. Passed 0.05 sec test 94 Start 94: test_regressions_1794 94: Test command: /<>/builddir/bin/test_runner "regressionstest" "1794" 94: Working Directory: /<>/builddir/test 94: Environment variables: 94: BABEL_DATADIR=/<>/data 94: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 94: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4bg1_ivl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bge_pyw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bgg_844.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bgi_i4i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bgk_rtk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bgm_dlt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bhf_mzt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bhg_c2t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bhi_ruj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bhn_bh9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bhw_01k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bhz_z0b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bi0_z0w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bi1_zo6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bi2_zo8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bib_ieo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bic_ie4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bid_ie8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bie_ie6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bis_8hq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bky_82b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bkz_1ws.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bli_gmk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4blj_70b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bm8_a6j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bmm_tu1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bn4_op2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bn5_sr7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bnf_pv4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bng_5pp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bnt_36e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bnu_9kq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bnv_q7u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bnx_o74.sdf 93/229 Test #94: test_regressions_1794 ............ Passed 0.05 sec test 95 Start 95: test_regressions_2111 95: Test command: /<>/builddir/bin/test_runner "regressionstest" "2111" 95: Working Directory: /<>/builddir/test 95: Environment variables: 95: BABEL_DATADIR=/<>/data 95: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 95: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4bny_36i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bnz_8m5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo0_fxe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo1_nkh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo2_36k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo3_u98.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo4_36g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo5_wi4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo6_36p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo7_j2t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo8_34x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bo9_3x3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bpm_lvj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bqj_xkl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bqp_vmy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bqr_ibh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bqs_k2q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bqw_qnm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bqy_fnt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4br3_a4v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4br3_u85.sdf 61: /<>/test/files/../pdb_ligands_sdf/4brx_kgw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bs0_6nt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bs4_a64.sdf 61: /<>/test/files/../pdb_ligands_sdf/4btl_5gz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4btl_pe3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4btm_f8e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4btw_jw7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4btx_wf8.sdf 95: ============================== 95: *** Open Babel Warning in InChI code 95: #1 :Omitted undefined stereo 61: /<>/test/files/../pdb_ligands_sdf/4bty_jwf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bu7_25f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bu8_27f.sdf 94/229 Test #95: test_regressions_2111 ............ Passed 0.04 sec test 96 Start 96: test_rotor_1 96: Test command: /<>/builddir/bin/test_runner "rotortest" "1" 96: Working Directory: /<>/builddir/test 96: Environment variables: 96: BABEL_DATADIR=/<>/data 96: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 96: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4bu9_08c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bua_91f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bud_29f.sdf 95/229 Test #96: test_rotor_1 ..................... Passed 0.01 sec test 97 Start 97: test_rotor_2 97: Test command: /<>/builddir/bin/test_runner "rotortest" "2" 97: Working Directory: /<>/builddir/test 97: Environment variables: 97: BABEL_DATADIR=/<>/data 97: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 97: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4bue_jqf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4buf_f36.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bui_w2e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bus_32f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4but_31f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4buu_f38.sdf 61: /<>/test/files/../pdb_ligands_sdf/4buv_16i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4buw_f33.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bux_f35.sdf 61: /<>/test/files/../pdb_ligands_sdf/4buy_f37.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bv5_5c3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bv7_bv7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bvc_bv5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bvd_bu6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bvg_oad.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bvh_ocz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bvn_p32.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bvx_i3c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bw1_s5b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bw2_uth.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bw3_9bm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bw4_9b6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bwl_mn9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bwm_dct.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bwm_doc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bx7_b4f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bxk_1iu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4by0_5ps.sdf 61: /<>/test/files/../pdb_ligands_sdf/4byi_fh3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4byj_fh5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bzd_d6i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bzn_ugx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bzo_676.sdf 61: /<>/test/files/../pdb_ligands_sdf/4bzs_9x6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c0c_wvh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c0w_12p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c14_fd5.sdf 96/229 Test #97: test_rotor_2 ..................... Passed 0.04 sec test 98 Start 98: test_rotor_3 98: Test command: /<>/builddir/bin/test_runner "rotortest" "3" 98: Working Directory: /<>/builddir/test 98: Environment variables: 98: BABEL_DATADIR=/<>/data 98: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 98: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4c1g_mco.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c1i_eh9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c1m_nih.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c21_foc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c22_cvu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c27_26n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c28_tw5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c2p_x8z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c2v_yja.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c35_nu3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c36_zo9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c37_z21.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c38_vup.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c3a_q16.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c3f_7kw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4e_4t9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4f_7ce.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4g_7pe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4g_7ro.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4i_x20.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4j_x21.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4r_yo5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4t_grx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4x_w9m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4y_7wi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c4z_w9l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c52_x0d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c5a_ds0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c5d_x0r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c5w_nm3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c61_lmm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c62_xww.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c6l_fot.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c6z_tle.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c70_tlj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c71_7rd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c72_tlg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c73_tlh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c7b_bvb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c7j_4yq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c7k_dzl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c7t_5ri.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c8k_bmr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c8r_6yt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c9f_gq2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c9f_gq4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4c9x_vhs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ca4_kgm.sdf 97/229 Test #98: test_rotor_3 ..................... Passed 0.04 sec test 99 Start 99: test_rotor_4 99: Test command: /<>/builddir/bin/test_runner "rotortest" "4" 99: Working Directory: /<>/builddir/test 99: Environment variables: 99: BABEL_DATADIR=/<>/data 99: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 99: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4ca6_3ef.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cao_m46.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cap_ml6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4caq_m68.sdf 61: /<>/test/files/../pdb_ligands_sdf/4car_m87.sdf 61: /<>/test/files/../pdb_ligands_sdf/4caw_p3u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cax_646.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cb5_93g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cb6_29r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cb7_41g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cbt_9f4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cby_kee.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cc5_l5v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cc6_l5y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ccb_ofg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ccu_awf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cd0_awj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cd3_8e9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ce1_7fk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ce2_bo5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ce3_l4v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cec_2ss.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ced_9ns.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cee_b0t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cef_d0t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ceo_g0t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ceq_qch.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cer_vl4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ces_nfw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cf0_o5u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cf1_iy7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cf2_3gm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cf8_v7h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cf9_5ey.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cfa_wop.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cfc_7nv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cfd_s8y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cfl_8dq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cfs_hqd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cft_m48.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cfu_2wc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cfv_75x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cfw_sq9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cfx_g6t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cg8_g8s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cg9_gqg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cga_qlw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cgd_8p3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cgf_uj6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cgg_k5q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cgh_loz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cgi_nzl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cho_u2z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4chq_cwu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4chy_c5q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ci1_ef2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ci3_y70.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ci4_y1n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cib_7uz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cie_y7n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cif_jdx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cig_x0p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cik_xo3.sdf 98/229 Test #99: test_rotor_4 ..................... Passed 0.07 sec test 100 Start 100: test_shuffle_1 100: Test command: /<>/builddir/bin/test_runner "shuffletest" "1" 100: Working Directory: /<>/builddir/test 100: Environment variables: 100: BABEL_DATADIR=/<>/data 100: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 100: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4civ_48p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ciw_xh2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cix_w4n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ciy_ndy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cj3_e4f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cj4_s3g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cj5_4vw.sdf 100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 61: /<>/test/files/../pdb_ligands_sdf/4cje_q31.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cjf_rvn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cjk_h39.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cjl_9pa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cjp_4d2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cjq_vxo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cjr_fym.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cjs_l0y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cju_jns.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ck3_k1t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ck8_lfd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ck9_lft.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cka_lfs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ckr_di1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cku_p2f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cky_nd3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cl0_9py.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cl6_7sb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4clb_83t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4clz_4ds.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cmo_ypw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cmt_gwh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cmu_iv7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cn1_m1f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cn6_n9s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cnh_3u9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cnp_9c4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cod_kv1.sdf 100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 61: /<>/test/files/../pdb_ligands_sdf/4coh_t9h.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cp3_rbt.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cp5_eoi.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cpe_luv.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cpf_lh3.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cpi_lh4.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cpp_adm.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cq5_tca.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cq6_t25.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cq7_whw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cq8_jbw.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cq9_xbl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cqa_id6.sdf 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N 100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N 61: /<>/test/files/../pdb_ligands_sdf/4cqe_cqe.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cqg_ot5.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cqj_efa.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cqn_ila.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cr5_0tu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cr9_otw.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cra_xj8.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4crb_7p0.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4crc_otm.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4crd_otj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cre_mvn.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4crg_j4x.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N 100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4crl_c1i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cs4_axz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4csj_nn7.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4css_cwx.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cst_cwk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ct1_31s.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ctb_kvc.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ctc_j99.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ctp_2ik.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ctr_s20.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ctu_s42.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ctv_7s7.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cty_s5d.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ctz_s7k.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cu0_s71.sdf 100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cup_zyb.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cuq_5k3.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cur_la7.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cus_es1.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cuu_y6m.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cuz_aew.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cv2_pt6.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cv3_vt4.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cv8_3d7.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cv9_w2k.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cva_wbi.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cw6_xds.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cwd_449.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cwn_6lv.sdf 100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cwq_w2d.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cwr_haj.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cws_g3r.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cwt_ik9.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cwv_hw8.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cww_hw9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cxu_62y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4cxw_6mk.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cxx_640.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cxy_dgr.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cyg_rrv.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4cys_sv7.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d08_q2t.sdf 100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O 100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d09_788.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d0r_41i.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d0s_9g4.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d0w_vvq.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d0x_953.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 61: /<>/test/files/../pdb_ligands_sdf/4d17_iup.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d1a_i5h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d1s_bjg.sdf 100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d2p_6z7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d2s_dyk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d2t_3i7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d2v_45r.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d2w_nf5.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d30_eg8.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d32_7f5.sdf 100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d34_e2z.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d37_9hl.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d38_l5z.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d39_olw.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d3b_6j0.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d3i_1et.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d3j_xfn.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d3m_ivu.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d3n_sk6.sdf 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F 61: /<>/test/files/../pdb_ligands_sdf/4d3o_s97.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d3t_rfq.sdf 100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 61: /<>/test/files/../pdb_ligands_sdf/4d41_ja1.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d43_9w7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d46_j47.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d4j_bki.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d4k_bke.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d4l_bks.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d4m_bkv.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d4v_kb8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d5h_9rm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d6z_pk9.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d76_j1j.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d78_j9k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d7d_pkt.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d7f_ixa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d7g_e6u.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d7o_0gd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d8n_0hm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d8s_0hx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d96_5pa.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d97_dsn.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4d9e_lcs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d9m_0jo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4d9t_0jg.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4da0_gng.sdf 61: /<>/test/files/../pdb_ligands_sdf/4da5_0h7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4da6_ga2.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4da8_bg2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dae_6cr.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dar_tbn.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4daw_0h2.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 12 N 61: /<>/test/files/../pdb_ligands_sdf/4dbn_0ja.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dbs_0hv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dbu_bt9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dbw_511.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dce_0jf.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dcg_mg7.sdf 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F 61: /<>/test/files/../pdb_ligands_sdf/4dch_4dc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dcx_l2d.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 7 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 18 N 100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 29 N 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dcy_l2m.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 0 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 20 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 21 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 27 N 61: /<>/test/files/../pdb_ligands_sdf/4ddh_ms0.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ddk_0hn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ddl_0jq.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ddm_0ho.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ddr_mmv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dea_nhi.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4deb_nhj.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ded_nhu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4deg_0jj.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4deh_0jk.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dei_0jl.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4df4_0l3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4df8_0l4.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dfg_0jv.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dfj_0kl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dfk_0l5.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dfl_0k0.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dfm_0l6.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dfn_0k1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dfp_0l7.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dgg_i76.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dgo_0jw.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dgr_3lv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dh0_mr8.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: c1[14cH]cccc1 100: ref = [14cH]1ccccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]cccc1 100: ref = [14cH]1[14cH]cccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dhf_0k6.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dhl_0k7.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]ccc[14cH]1 61: /<>/test/files/../pdb_ligands_sdf/4dhm_0kb.sdf 100: ref = [14cH]1[14cH]ccc[14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dhn_0kc.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dho_y09.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dhp_y07.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dhq_y06.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dhr_y04.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dhs_y03.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dht_0kg.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]cc[14cH][14cH]1 100: ref = [14cH]1[14cH][14cH]cc[14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]c[14cH][14cH][14cH]1 100: ref = [14cH]1[14cH][14cH]c[14cH][14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH][14cH][14cH][14cH][14cH]1 100: ref = [14cH]1[14cH][14cH][14cH][14cH][14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dhu_0kh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4di5_1ga.sdf 61: /<>/test/files/../pdb_ligands_sdf/4di5_dpo.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4di8_0gy.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dig_mu2.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dij_blf.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dit_0kd.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4djh_jdc.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4djq_m86.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4djr_0kj.sdf 100: ==================== end doRoundtrip ========================= 100: True Shuffling: stereo/error2.smi 61: /<>/test/files/../pdb_ligands_sdf/4djv_0km.sdf 100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 61: /<>/test/files/../pdb_ligands_sdf/4djw_0kp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4djy_0kr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dk5_0ko.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dk7_0ks.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dk8_0kt.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 61: /<>/test/files/../pdb_ligands_sdf/4dld_tzg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dlj_6rg.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O 61: /<>/test/files/../pdb_ligands_sdf/4dlp_mse.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dm6_ttb.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dmn_0l9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dnj_ann.sdf 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4do4_djn.sdf 100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 61: /<>/test/files/../pdb_ligands_sdf/4dob_grc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dpd_dhf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dph_p65.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dq4_eic.sdf 61: /<>/test/files/../pdb_ligands_sdf/4drj_rap.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4drk_i63.sdf 100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 61: /<>/test/files/../pdb_ligands_sdf/4drn_0mc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dro_0md.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4drq_0os.sdf 100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 61: /<>/test/files/../pdb_ligands_sdf/4dsa_d1c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dsc_a8s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dsy_0lo.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dsz_dc3.sdf 100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 61: /<>/test/files/../pdb_ligands_sdf/4dt2_0lv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dtc_d5c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dtk_7li.sdf 61: /<>/test/files/../pdb_ligands_sdf/4duh_rli.sdf 61: /<>/test/files/../pdb_ligands_sdf/4duk_bzs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dv8_0lx.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dvi_2iw.sdf 100: ==================== end doRoundtrip ========================= 100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 61: /<>/test/files/../pdb_ligands_sdf/4dvr_0ly.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dw6_0mn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dx5_c14.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dx5_dd9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dx5_oct.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dx7_dm2.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dxd_9pc.sdf 100: ==================== end doRoundtrip ========================= 100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C 61: /<>/test/files/../pdb_ligands_sdf/4dy6_a22.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dya_0mf.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dyb_0mh.sdf 100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 61: /<>/test/files/../pdb_ligands_sdf/4dyn_0mr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dyp_0ms.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dz0_aen.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4dz7_d02.sdf 100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 61: /<>/test/files/../pdb_ligands_sdf/4dz9_id4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4dzy_wj1.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4e1g_lnl.sdf 100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] 61: /<>/test/files/../pdb_ligands_sdf/4e1k_0n5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e1m_tq2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e1n_tqx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e1z_0mx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e20_0my.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e26_734.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e28_9mz.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4e47_0n6.sdf 100: ==================== end doRoundtrip ========================= 100: ============================== 100: *** Open Babel Warning in ParseSmiles 100: Failed to kekulize aromatic SMILES 100: 61: /<>/test/files/../pdb_ligands_sdf/4e4k_rrg.sdf 100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl 61: /<>/test/files/../pdb_ligands_sdf/4e4m_0nh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e4n_0nl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e5d_0nj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e5f_0n7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e5g_xi7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e5i_0n9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e5j_581.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e5w_0nt.sdf 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4e6d_0nu.sdf 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP1](Cl)(Br)I 100: ref = F[Po@SP1](I)(Br)Cl 61: /<>/test/files/../pdb_ligands_sdf/4e6q_0nv.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP2](Br)(Cl)I 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4e73_0nr.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP3](Cl)(I)Br 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4e90_7rg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e91_0of.sdf 99/229 Test #100: test_shuffle_1 ................... Passed 0.31 sec test 101 Start 101: test_shuffle_2 101: Test command: /<>/builddir/bin/test_runner "shuffletest" "2" 101: Working Directory: /<>/builddir/test 101: Environment variables: 101: BABEL_DATADIR=/<>/data 101: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 101: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4e92_0og.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e96_0ns.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e99_p8s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4e9u_rwy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ea1_3rx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ea2_rwz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ea2_srt.sdf 101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 61: /<>/test/files/../pdb_ligands_sdf/4ea3_0nn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ead_0np.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eaw_0nq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eb3_0o3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eb9_0o6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ebc_0oh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ebd_0oj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ebv_0o7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ebw_0pf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ec0_7pq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4edy_9pq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4edz_0o5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ee0_0o4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eeq_0ox.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eev_l1x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ef6_i2e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4efb_0ow.sdf 61: /<>/test/files/../pdb_ligands_sdf/4efe_0ov.sdf 61: /<>/test/files/../pdb_ligands_sdf/4efk_0oc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4efs_e37.sdf 61: /<>/test/files/../pdb_ligands_sdf/4efu_efu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eh9_0oq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ehe_ri8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ehg_ri9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ehr_0q5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ehz_jak.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ei4_0q2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ein_noh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eix_nim.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eiy_ola.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ej4_ej4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ejh_0qa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ejn_0r4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ek1_cam.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ek9_ep4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ekg_0qj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eki_0qk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ekl_0rf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4elt_0r5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4elu_0r6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4elv_0r7.sdf 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 61: /<>/test/files/../pdb_ligands_sdf/4em7_0ra.sdf 101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4emr_mgp.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4emv_0r9.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4en4_gt0.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4enh_fvx.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4enx_z20.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eny_j19.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eo6_0s2.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eo8_0s3.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eox_0s5.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ep9_0rd.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eph_0rk.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4epl_jai.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ept_0qw.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4epv_0qx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4epw_0qv.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4epx_0qr.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4epy_0qy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eq1_pe5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eqc_xr1.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eqe_kaa.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eqg_a5a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eqh_wsa.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4equ_g6i.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eqz_aw0.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1 61: /<>/test/files/../pdb_ligands_sdf/4er0_aw1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4er6_aw2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4er7_aw3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ere_0r2.sdf 101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br 61: /<>/test/files/../pdb_ligands_sdf/4erf_0r3.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4erk_olo.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4esi_0rb.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eut_bx7.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ew2_dxy.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ew3_dxz.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ewh_t77.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ewn_0vr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ewq_mwl.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ews_0rp.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 61: /<>/test/files/../pdb_ligands_sdf/4ews_pge.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ey2_0rm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eyb_0wo.sdf 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eyf_pnk.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eyj_n61.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4eyl_0rv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eym_0rx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4eyw_l0r.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ez5_0rs.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ezj_0sc.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ezk_0sd.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ezl_0se.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f08_1rs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f0e_0ru.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f0x_0or.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f1l_0ry.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f1q_0rz.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f1s_f1s.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f2a_0sf.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 61: /<>/test/files/../pdb_ligands_sdf/4f2a_2ob.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f2d_rb0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f2p_2el.sdf 101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f45_dn4.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f46_dvn.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f4b_l39.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f4d_chd.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f4p_0sb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f5y_c2e.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f63_0s7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f64_0s8.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f65_0s9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f6u_0sr.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f6v_zym.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f6w_0ss.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f6x_zyl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f70_0st.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f7j_0su.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f7l_0so.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f7n_0sv.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f7s_0sw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f7v_j1d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f7w_pn4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f8b_gd1.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f8h_rke.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f8z_bl2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f92_san.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f9b_0sy.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4f9c_0sx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4f9m_fcm.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fa2_sb0.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fa3_0sl.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fa6_0ta.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fad_0tb.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fal_0t0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fam_0sz.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fap_ard.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 61: /<>/test/files/../pdb_ligands_sdf/4fc0_0t2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fcb_0t7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fcd_0t6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fce_gp1.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fcf_tau.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fci_gpa.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fcr_0tm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fdo_0t5.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 61: /<>/test/files/../pdb_ligands_sdf/4fe6_0tq.sdf 101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4feq_0t8.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fes_0t9.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ff8_14s.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fgc_pq0.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fgg_0u5.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fgh_0u6.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O 101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 61: /<>/test/files/../pdb_ligands_sdf/4fgj_1pq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fgk_0tx.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fh2_0rn.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fhh_0u3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fhi_0s4.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fhj_0tz.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fhk_0u0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fia_0u9.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fic_0ul.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fim_cel.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fjy_fjy.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fjz_4fj.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fk3_325.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 61: /<>/test/files/../pdb_ligands_sdf/4fk6_0uj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fkj_11k.sdf 101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fkr_45k.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fks_46k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fkt_48k.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fkv_61k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fkw_62k.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fl6_uwn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fl9_tmo.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4flh_14k.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fli_y16.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fll_yz6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fm5_df0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fm7_0up.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fm8_0uq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fnc_hmu.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fnt_raf.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fny_i3k.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fnz_nzf.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fob_0us.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4foc_0uu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fod_0uv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4for_flp.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fp1_bfm.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fps_0ux.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fqo_az3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fr1_0v2.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fr3_0v4.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fr6_0v3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fr8_tng.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fs3_0we.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fse_0va.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fsl_0vb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fsm_hk1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fsq_hk3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fsr_hkc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fst_hk4.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fsu_hk5.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fsy_hk7.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ft0_hk9.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ft5_h2k.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ft7_h3k.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fta_h5k.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ftc_h6k.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 101: ref = O[C@@H]1CC[C@@H](CC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fti_h7k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ftj_h8k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ftk_h9k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ftl_h0k.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ftm_1hk.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ftn_2hk.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fto_3hk.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ftq_4hk.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ftr_5hk.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ftt_6hk.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ftu_7hk.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fu7_1up.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 61: /<>/test/files/../pdb_ligands_sdf/4fu8_2up.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fu9_675.sdf 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fub_4up.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fuc_239.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fud_6up.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fue_7up.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fuf_8up.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fug_9up.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fuh_1u2.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fuj_1u9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ful_0vu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fux_e75.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fuy_ek2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fv0_ek3.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fv1_ek4.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fv2_ek5.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fv3_ek6.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fv4_ek7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fv5_ek9.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 61: /<>/test/files/../pdb_ligands_sdf/4fv6_e57.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fv7_e94.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fv8_e63.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fv9_e71.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fw3_l52.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fw5_l58.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fw6_l59.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fw7_l63.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fwb_3kp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fxa_aag.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fxy_0w2.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fyh_tr5.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fyn_0ve.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fyo_0vf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4fz6_0vg.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fz7_0vh.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fzb_0vj.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4fzj_0w1.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C 101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g09_0vd.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g0k_0vs.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g0u_asw.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g0v_mix.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g0w_ake.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g11_0w7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g16_0vm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g17_0vn.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g1d_0vk.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g1f_0wg.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C 61: /<>/test/files/../pdb_ligands_sdf/4g1n_nzt.sdf 101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g1w_g1w.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g1x_tqu.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g1y_0vo.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g1z_0vp.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g20_484.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g28_0w8.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g2f_c07.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 61: /<>/test/files/../pdb_ligands_sdf/4g2g_tdh.sdf 101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g2h_0vq.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g2j_0wf.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g2l_0wl.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g2o_tiy.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g2w_ni0.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g2y_ni5.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g3e_0wc.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g3f_0wb.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g3g_0wa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g3m_ai9.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g44_tzm.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g45_mqn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g46_tty.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g47_tzf.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g48_pzb.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 61: /<>/test/files/../pdb_ligands_sdf/4g55_vh2.sdf 101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g5f_0jd.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g5f_15n.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g5i_db7.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g5j_0wm.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g6i_rs3.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g6n_ek0.sdf 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g6o_e28.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g6w_pbx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g74_uq5.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g86_bnt.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1 61: /<>/test/files/../pdb_ligands_sdf/4g8n_g8m.sdf 101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g8r_96p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g8v_0ey.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g8y_0ft.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g90_0g0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4g95_oag.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g9c_0wp.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4g9p_cdi.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ga3_4ga.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gae_fob.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gav_uq2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gb1_0lp.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 61: /<>/test/files/../pdb_ligands_sdf/4gb2_0lq.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gb9_0wr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gca_2x9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gch_dmc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gcq_0jm.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gd4_0ws.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 61: /<>/test/files/../pdb_ligands_sdf/4gdy_0x1.sdf 101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ge4_0ke.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ge7_0k5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ge8_0wu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ge9_0l0.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4geb_0ld.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gee_0wt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gev_umc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gfd_0yb.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gfg_0xf.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1 101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gfn_suy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gfo_0x2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gg5_0j3.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gg7_0j8.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gg9_0ww.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gh0_eis.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gh1_0wx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gh2_hk0.sdf 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gh3_0ev.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gh6_luo.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ghi_0x3.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gi1_16y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gi4_0ex.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gi7_0jr.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gih_0x5.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gii_0x6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gim_psu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4giu_636.sdf 61: /<>/test/files/../pdb_ligands_sdf/4giy_0wy.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gj2_0xh.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12 101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gj3_0xp.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gj5_0lr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gj6_0ls.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gj7_0lt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gj8_0lu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gj9_0m2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gja_0m3.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gjb_0me.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gjc_0mj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gjd_0n0.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gk3_l87.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: stereo/incorrect_canon1.mol 101: ref = CC1CCC2(CC1)CCCCC2 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: stereo/incorrect_canon2.mol 61: /<>/test/files/../pdb_ligands_sdf/4gk4_l90.sdf 101: ref = C1CCC2C(C1)CC1(C2)CCC1 61: /<>/test/files/../pdb_ligands_sdf/4gkm_683.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4gkt_0o1.sdf 100/229 Test #101: test_shuffle_2 ................... Passed 0.45 sec test 102 Start 102: test_shuffle_3 102: Test command: /<>/builddir/bin/test_runner "shuffletest" "3" 102: Working Directory: /<>/builddir/test 102: Environment variables: 102: BABEL_DATADIR=/<>/data 102: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 102: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4gl5_g29.sdf 61: /<>/test/files/../pdb_ligands_sdf/4glb_xxh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4glx_0xs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gm5_0x9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gm7_hci.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gny_sds.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gpj_0q1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gq0_qap.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gq3_0ro.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gq4_0rt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gqi_m49.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gql_r47.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gqs_0xv.sdf 102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 61: /<>/test/files/../pdb_ligands_sdf/4gr0_r4b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gr3_r45.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gr8_r4c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gr9_372.sdf 61: /<>/test/files/../pdb_ligands_sdf/4grb_0xg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4grk_ktr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4grq_avl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gru_dio.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gs8_mgj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gsf_mgh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gsu_dwz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gsy_0y5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gtm_7tm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gto_7to.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gtq_7tq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gtr_7tr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gts_7tp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gu6_10n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gu9_4gu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gub_0y4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gue_qct.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gui_qic.sdf 61: /<>/test/files/../pdb_ligands_sdf/4guw_lp5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4guy_klj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gv0_8me.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gv1_0xz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gv2_5me.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gv4_mej.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gvf_ndg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gvm_lf2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gvt_0sg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gw8_3ra.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gxm_0wv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gxs_0ys.sdf 61: /<>/test/files/../pdb_ligands_sdf/4gyz_d5m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h0z_amu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h1e_10j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h1j_0yh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h1m_0yj.sdf 102: ref = O[C@@H]1CC[C@@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h1y_0yq.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h2h_0xw.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h2j_0yu.sdf 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1 102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h2m_0yv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h2o_0yw.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1 102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h2t_g5a.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h2v_h2v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h30_0zd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h38_0yx.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h3a_0yy.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h3c_0yz.sdf 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h3f_10o.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h3g_10q.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h3i_10v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h3j_10w.sdf 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D1.smi 61: /<>/test/files/../pdb_ligands_sdf/4h42_11e.sdf 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/razinger_fig7_5_spec.mol 102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F 61: /<>/test/files/../pdb_ligands_sdf/4h49_l29.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanediol_D1.mol 61: /<>/test/files/../pdb_ligands_sdf/4h4c_10d.sdf 102: ref = O[C@@H]1CC[C@@H](CC1)O 61: /<>/test/files/../pdb_ligands_sdf/4h4d_10e.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanediol_D2.mol 61: /<>/test/files/../pdb_ligands_sdf/4h4e_10g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h4m_494.sdf 102: ref = O[C@@H]1CC[C@H](CC1)O 61: /<>/test/files/../pdb_ligands_sdf/4h4o_506.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D1.mol 102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D2.mol 102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D1.mol 61: /<>/test/files/../pdb_ligands_sdf/4h55_bdr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h58_10z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h5e_ipr.sdf 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D2.mol 102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C 61: /<>/test/files/../pdb_ligands_sdf/4h5w_bet.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D3.mol 61: /<>/test/files/../pdb_ligands_sdf/4h6o_nee.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h71_pxe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h76_10b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h7c_10h.sdf 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 61: /<>/test/files/../pdb_ligands_sdf/4h80_04t.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D4.mol 61: /<>/test/files/../pdb_ligands_sdf/4h81_wj2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h84_y38.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h85_hri.sdf 102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 61: /<>/test/files/../pdb_ligands_sdf/4h8i_11w.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4h96_14q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h97_53s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4h9g_14j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hai_i23.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hbm_0y7.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hco_imw.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hcq_gn1.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hct_18r.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hd8_pit.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hda_stl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hdc_13y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hee_14r.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hej_14d.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4heu_15j.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hev_axm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hf4_15h.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hfn_ciy.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hfr_14m.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hge_15v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hgf_syn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hgl_0yo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hgs_15g.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hhy_15r.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_cis.mol 61: /<>/test/files/../pdb_ligands_sdf/4hhz_15s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hib_16b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hiq_16v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hj2_lz6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hjl_15o.sdf 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C 61: /<>/test/files/../pdb_ligands_sdf/4hjo_aq4.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_epi.mol 61: /<>/test/files/../pdb_ligands_sdf/4hju_16l.sdf 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C 61: /<>/test/files/../pdb_ligands_sdf/4hjx_f2y.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_allo.mol 61: /<>/test/files/../pdb_ligands_sdf/4hkp_tkw.sdf 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C 61: /<>/test/files/../pdb_ligands_sdf/4hky_fpm.sdf 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hky_sfr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hl5_15w.sdf 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_myo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 61: /<>/test/files/../pdb_ligands_sdf/4hlc_t05.sdf 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hld_16t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hle_17v.sdf 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_muco.mol 61: /<>/test/files/../pdb_ligands_sdf/4hlf_15z.sdf 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C 61: /<>/test/files/../pdb_ligands_sdf/4hlg_20b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hlm_16s.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_neo.mol 61: /<>/test/files/../pdb_ligands_sdf/4hlw_17w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hm1_1on.sdf 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C 61: /<>/test/files/../pdb_ligands_sdf/4hm2_16m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hm3_pyj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hm4_16n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hm6_16q.sdf 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hm8_16r.sdf 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_scyllo.mol 61: /<>/test/files/../pdb_ligands_sdf/4hmb_pzz.sdf 102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hmh_f94.sdf 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_chiroD.mol 61: /<>/test/files/../pdb_ligands_sdf/4hmn_16j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hmt_nnv.sdf 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C 61: /<>/test/files/../pdb_ligands_sdf/4hmu_wub.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_chiroL.mol 61: /<>/test/files/../pdb_ligands_sdf/4hn2_0ej.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hnc_0ut.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hnf_16w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hnx_g4p.sdf 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hof_18h.sdf 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O 102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hpj_1d0.sdf 102: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hpw_3ym.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hpx_bzi.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hra_ep6.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hsg_ktd.sdf 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hsj_6pc.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hsl_3ha.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ht2_v50.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4htx_19f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hu1_v13.sdf 61: /<>/test/files/../pdb_ligands_sdf/4huo_rs8.sdf 101/229 Test #102: test_shuffle_3 ................... Passed 0.21 sec test 103 Start 103: test_shuffle_4 103: Test command: /<>/builddir/bin/test_runner "shuffletest" "4" 103: Working Directory: /<>/builddir/test 103: Environment variables: 103: BABEL_DATADIR=/<>/data 103: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 103: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4hup_19m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hur_aco.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hus_vir.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hv3_19l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hv7_19j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hva_4hv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hvb_19p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hvc_hfg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hvd_933.sdf 103: True Shuffling: stereo/razinger_fig7_19_spec1.mol 61: /<>/test/files/../pdb_ligands_sdf/4hvg_19q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hvh_19r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hvi_19s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hvs_647.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hvx_qei.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hw2_19h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hw3_19g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hw7_64m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hwk_sfy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hwo_409.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hwp_x16.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hws_1b3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hwt_1b2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hww_x7a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hx2_1ax.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hx5_19v.sdf 103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C 61: /<>/test/files/../pdb_ligands_sdf/4hxl_1a9.sdf 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec2.mol 103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec3.mol 103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec4.mol 103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec5.mol 103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_20_spec1.mol 103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_26_spec1.mol 61: /<>/test/files/../pdb_ligands_sdf/4hxm_1a8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hxs_1a3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hxw_1a0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hxx_1ay.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hxz_19y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hy0_1aq.sdf 103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_59_spec1.mol 61: /<>/test/files/../pdb_ligands_sdf/4hy1_19x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hy4_1bg.sdf 103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_30.mol 103: ref = C/C=C/C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_34.mol 103: ref = C/C=C/C(/C=C/C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_35.mol 103: ref = C/C=C/C=C/C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_36.mol 103: ref = CC(/C=C/C(O)C)O 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_37.mol 103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_38.mol 61: /<>/test/files/../pdb_ligands_sdf/4hyf_1ak.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hyh_1am.sdf 103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F 61: /<>/test/files/../pdb_ligands_sdf/4hyi_1ao.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hym_cjc.sdf 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_39.mol 103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4hyp_1a1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hys_1bj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hyt_ce1.sdf 102/229 Test #103: test_shuffle_4 ................... Passed 0.07 sec test 104 Start 104: test_shuffle_5 104: Test command: /<>/builddir/bin/test_runner "shuffletest" "5" 104: Working Directory: /<>/builddir/test 104: Environment variables: 104: BABEL_DATADIR=/<>/data 104: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 104: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4hyt_obn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hyu_1bk.sdf 104: True Shuffling: stereo/canon1.mol 61: /<>/test/files/../pdb_ligands_sdf/4hz0_1av.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hzm_1bw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4hzt_0za.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i03_l88.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i06_x8a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i0d_1b7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i0e_1b8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i0f_1bf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i0r_1b4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i0s_1b5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i0t_1b6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i0z_1bb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i10_1bs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i1c_1be.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i1r_lzu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i23_1c9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i2i_ap5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i2p_g73.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i2q_1bt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i32_1bv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i3p_1cw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i4b_1cv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i4e_1bq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i4f_1br.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i4g_z8z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i4h_z9z.sdf 104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 104: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4i56_1cz.sdf 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon2.mol 61: /<>/test/files/../pdb_ligands_sdf/4i5c_c5i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i5h_g17.sdf 104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon3.mol 61: /<>/test/files/../pdb_ligands_sdf/4i5m_r78.sdf 104: ref = C[C@@H]1CC[C@H](CC1)C canon3 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon4.mol 104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon5.mol 104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon6.mol 104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon7.mol 104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon8.mol 61: /<>/test/files/../pdb_ligands_sdf/4i5p_1d1.sdf 104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon9.mol 61: /<>/test/files/../pdb_ligands_sdf/4i60_b1r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i6b_11g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i6f_1c7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i6h_1c8.sdf 104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 61: /<>/test/files/../pdb_ligands_sdf/4i6q_1dt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i6w_1co.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i7f_nve.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i85_h50.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon10.mol 104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon11.mol 61: /<>/test/files/../pdb_ligands_sdf/4i8n_1cg.sdf 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon12.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon13.mol 104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon14.mol 61: /<>/test/files/../pdb_ligands_sdf/4i8v_bhf.sdf 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon15.mol 61: /<>/test/files/../pdb_ligands_sdf/4i8w_g07.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i8x_6p3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i8z_g08.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i91_tmh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i9d_l4d.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 5 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 15 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 23 N 104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon16.mol 61: /<>/test/files/../pdb_ligands_sdf/4i9h_1e4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i9i_1dy.sdf 104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 61: /<>/test/files/../pdb_ligands_sdf/4i9j_xp5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i9n_1e5.sdf 104: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4i9n_1e6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4i9u_1e7.sdf 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon17.mol 61: /<>/test/files/../pdb_ligands_sdf/4i9z_5ba.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ia0_5bb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ia1_biv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ia9_ia9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iaq_2gm.sdf 104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 61: /<>/test/files/../pdb_ligands_sdf/4ib4_erm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ib9_cat.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibb_1dk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibc_12g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibd_1dl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibe_11y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibf_1d5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibg_1d6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibi_1d8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibj_1d9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibk_1de.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ibm_ir1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ic0_gde.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ict_1ed.sdf 61: /<>/test/files/../pdb_ligands_sdf/4id7_1g0.sdf 104: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4idt_t28.sdf 61: /<>/test/files/../pdb_ligands_sdf/4idv_13v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ie1_1ec.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ie3_1ee.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ie6_un9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ie7_rhn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ie9_pzx.sdf 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon18.mol 61: /<>/test/files/../pdb_ligands_sdf/4ieh_1e9.sdf 104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 61: /<>/test/files/../pdb_ligands_sdf/4if7_hcm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ifh_1ef.sdf 104: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ifn_12o.sdf 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon19.mol 61: /<>/test/files/../pdb_ligands_sdf/4ig0_1fg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ig5_mmz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4igh_1ea.sdf 61: /<>/test/files/../pdb_ligands_sdf/4igr_3za.sdf 61: /<>/test/files/../pdb_ligands_sdf/4igs_64i.sdf 104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 61: /<>/test/files/../pdb_ligands_sdf/4ih5_12r.sdf 104: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4ih6_1ep.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ih7_1er.sdf 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon19.mol 104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 61: /<>/test/files/../pdb_ligands_sdf/4ihf_1f7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ihg_ftt.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon20.mol 61: /<>/test/files/../pdb_ligands_sdf/4ihl_1f5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iic_ifm.sdf 104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon21.mol 104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 61: /<>/test/files/../pdb_ligands_sdf/4iih_tcb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iix_1eg.sdf 104: ==================== start doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4iiy_1ei.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ij9_ptv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ijh_1ej.sdf 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon22.mol 104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon23.mol 61: /<>/test/files/../pdb_ligands_sdf/4ijl_1ek.sdf 104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 61: /<>/test/files/../pdb_ligands_sdf/4ijp_1eh.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon24.mol 61: /<>/test/files/../pdb_ligands_sdf/4ijq_sv2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iju_1eo.sdf 104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 61: /<>/test/files/../pdb_ligands_sdf/4ijv_1en.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans1.mol 61: /<>/test/files/../pdb_ligands_sdf/4ijw_1eq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ikf_m76.sdf 104: ref = C/C=C\C[C@H](C/C=C/C)C 61: /<>/test/files/../pdb_ligands_sdf/4ikp_4ik.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ikr_pvp.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans2.mol 61: /<>/test/files/../pdb_ligands_sdf/4iks_tfd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ikt_tfv.sdf 104: ref = C/C=C/C[C@H](C/C=C/C)C 61: /<>/test/files/../pdb_ligands_sdf/4iku_shx.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans3.mol 104: ref = C/C=C/1\CC/C(=C\C)/CC1 61: /<>/test/files/../pdb_ligands_sdf/4ilx_1ez.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4imb_1es.sdf 104: True Shuffling: stereo/canon_cistrans4.mol 61: /<>/test/files/../pdb_ligands_sdf/4imf_si3.sdf 104: ref = C/C=C/1\CC/C(=C/C)/CC1 61: /<>/test/files/../pdb_ligands_sdf/4img_ngf.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans5.mol 61: /<>/test/files/../pdb_ligands_sdf/4imo_pwz.sdf 104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 61: /<>/test/files/../pdb_ligands_sdf/4ims_12s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4imx_1ev.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans6.mol 104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans7.mol 61: /<>/test/files/../pdb_ligands_sdf/4in4_4id.sdf 104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 61: /<>/test/files/../pdb_ligands_sdf/4inb_1f6.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans8.mol 61: /<>/test/files/../pdb_ligands_sdf/4ipf_1f0.sdf 104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C 61: /<>/test/files/../pdb_ligands_sdf/4iph_1fj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ips_1g4.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans9.mol 61: /<>/test/files/../pdb_ligands_sdf/4ipw_1g7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iq6_iq6.sdf 104: ref = C/C=C/1\C(=C\C)\C1=C/C 61: /<>/test/files/../pdb_ligands_sdf/4iq7_1g9.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans15.mol 61: /<>/test/files/../pdb_ligands_sdf/4iq9_1gb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iqi_cyt.sdf 104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C 61: /<>/test/files/../pdb_ligands_sdf/4iqk_iqk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iqt_1fo.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans16.mol 61: /<>/test/files/../pdb_ligands_sdf/4iqw_1fq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ir3_1fk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ir4_ir4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ir5_ir5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ir6_ir6.sdf 104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C 61: /<>/test/files/../pdb_ligands_sdf/4ire_pc1.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 61: /<>/test/files/../pdb_ligands_sdf/4is0_1r4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4is9_ltf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4isa_gvr.sdf 103/229 Test #104: test_shuffle_5 ................... Passed 0.19 sec test 105 Start 105: test_smiles_1 105: Test command: /<>/builddir/bin/test_runner "smilestest" "1" 105: Working Directory: /<>/builddir/test 105: Environment variables: 105: BABEL_DATADIR=/<>/data 105: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 105: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4ise_1fw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4isf_1fx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4isg_1fy.sdf 105: testTetrahedralStereo1() 61: /<>/test/files/../pdb_ligands_sdf/4ish_1ge.sdf 61: /<>/test/files/../pdb_ligands_sdf/4isi_1gg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4isk_1jy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4isu_ikm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ite_tey.sdf 61: /<>/test/files/../pdb_ligands_sdf/4itf_tfy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ith_rcm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iti_1hw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4itj_1hx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4itx_in5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iu6_fz1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iu7_1gm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iue_aj4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iui_1gq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iv2_1gr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iv4_1gs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iva_1j5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ivc_1j6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ivd_15t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ivp_i51.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ivq_i43.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ivr_n50.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ivw_1gj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ivy_1gt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iw1_fud.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iw6_1gu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iwd_1jc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iwo_1h4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iwq_1fv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iwv_1j9.sdf 105: smiles: C[C@H](O)N 105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: C[C@H](O)N 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 61: /<>/test/files/../pdb_ligands_sdf/4ixc_1jd.sdf 105: canSmiles: C[C@H](O)N 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 105: . 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: Cl[C@@](CCl)(I)Br 105: mol.NumAtoms = 6 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) 105: canSmiles: ClC[C@](I)(Br)Cl 105: mol.NumAtoms = 6 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise) 105: . 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: Cl/C=C/F 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U) 105: canSmiles: F/C=C/Cl 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) 105: . 105: 61: /<>/test/files/../pdb_ligands_sdf/4ixd_1hv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ixg_ixg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ixh_q21.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ixu_38i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ixv_xa1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4iyg_1hu.sdf 104/229 Test #105: test_smiles_1 .................... Passed 0.06 sec test 106 Start 106: test_smiles_2 106: Test command: /<>/builddir/bin/test_runner "smilestest" "2" 106: Working Directory: /<>/builddir/test 106: Environment variables: 106: BABEL_DATADIR=/<>/data 106: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 106: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4iz0_2bi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4izy_1j2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j03_fvs.sdf 106: Testing generic smiles <-> canonical smiles 61: /<>/test/files/../pdb_ligands_sdf/4j0p_1h8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j0z_1h5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j17_1hq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j1c_1ho.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j1e_1hm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j1p_1k0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j1r_i5r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j21_aj6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j22_aj7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j2t_1ht.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j36_1hr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j3d_1js.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j3e_nut.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j3j_d3c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j3l_aj5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j3m_aj8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j51_n75.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j52_1j3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j53_1j4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j58_53z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j59_671.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j5a_67z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j5b_6b4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j5c_7i6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j5d_728.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j5e_7b7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j5h_1k4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j6i_1jv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j71_1jx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j74_i18.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j7d_i31.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j7e_i29.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j7n_gtg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j7t_1jo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j7u_ytz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j7y_1jp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j8m_cj5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4j9z_1kp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ja1_ngh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ja8_1k9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jaa_dle.sdf 106: smiles: F[Po@SP1](Cl)(Br)I 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 106: Testing generic smiles <-> canonical smiles 106: smiles: F[Po@SP2](Br)(Cl)I 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 61: /<>/test/files/../pdb_ligands_sdf/4jai_xu2.sdf 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 106: Testing generic smiles <-> canonical smiles 106: smiles: F[Po@SP3](Cl)(I)Br 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 61: /<>/test/files/../pdb_ligands_sdf/4jbo_wph.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jbs_p52.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jbx_sk7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jby_fsk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jc5_1k5.sdf 105/229 Test #106: test_smiles_2 .................... Passed 0.07 sec test 107 Start 107: test_smiles_3 107: Test command: /<>/builddir/bin/test_runner "smilestest" "3" 107: Working Directory: /<>/builddir/test 107: Environment variables: 107: BABEL_DATADIR=/<>/data 107: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 107: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4jch_1kg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jck_1ll.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jd4_jdm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jd6_toy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jda_a9s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jdb_jdb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jdd_fsc.sdf 107: Testing generic smiles <-> canonical smiles 61: /<>/test/files/../pdb_ligands_sdf/4jds_1l4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jew_p00.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jfi_1kt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jfj_1ku.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jfk_jfk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jfl_1ky.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jfm_1kz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jgc_1rt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jgd_4jg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jh0_1md.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jh6_fcn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jh7_1km.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jhq_b6f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jhz_1kv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ji9_1m3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jia_1k3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jib_1l6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jih_epr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jik_1ko.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jin_1l7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jit_3zf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jki_xpo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jki_zd9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jkv_1ks.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jkw_ipe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jl4_axy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jlc_su6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jlg_1l8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jlj_1nm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jlk_1no.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jlm_1nn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jln_18v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jls_3ze.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jmb_1lw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jmo_jaf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jms_1lx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jmt_1lz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jmu_1ml.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jmv_1ly.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jmz_1m2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jn0_1mj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jnc_1lf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jni_pzh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jnk_lac.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jnk_zhk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jnm_1lj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4joa_3dk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jp4_az4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jp9_1m5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jpa_az6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jpc_1m6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jpg_1ox.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jps_1lt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jq4_imn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jq7_kjq.sdf 107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) 107: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O 107: mol.NumAtoms = 12 61: /<>/test/files/../pdb_ligands_sdf/4jq8_kj8.sdf 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 107: mol.NumAtoms = 23 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC 107: mol.NumAtoms = 23 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C 107: mol.NumAtoms = 18 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 7, refs = H 4 6 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 11, end = 10, refs = 13 12 7 H , shape = U) 107: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C 107: mol.NumAtoms = 18 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 4, refs = H 6 7 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 7 H 13 12 , shape = U) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC[C@H](O1)CC[C@@]12CCCO2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) 107: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CN1CCC[C@H]1c2cccnc2 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) 107: canSmiles: CN1CCC[C@H]1c1cccnc1 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O 107: mol.NumAtoms = 21 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C 107: mol.NumAtoms = 21 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N 107: mol.NumAtoms = 17 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O 107: mol.NumAtoms = 17 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl 107: mol.NumAtoms = 31 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 61: /<>/test/files/../pdb_ligands_sdf/4jqa_id8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jqj_1lm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jqk_1ln.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jr3_kjr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jr5_1ls.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jrg_i09.sdf 107: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C 107: mol.NumAtoms = 31 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: . 107: 106/229 Test #107: test_smiles_3 .................... Passed 0.08 sec test 108 Start 108: test_spectrophore_1 108: Test command: /<>/builddir/bin/test_runner "spectrophoretest" "1" 108: Working Directory: /<>/builddir/test 108: Environment variables: 108: BABEL_DATADIR=/<>/data 108: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 108: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4jrv_kjv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4js3_js3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4js8_1pf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jsc_1oy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jsf_qj4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jsg_q10.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jsi_q05.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jsk_qj2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jsm_qj7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jsr_1nq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jsx_17g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jt3_1ph.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jt5_p2x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jt8_1nr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jt9_1ns.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jtr_izp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jts_jts.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jtt_jtt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jtu_jtu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jub_tpp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jv6_18f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jv7_1mn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jv8_1m1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jv9_1mo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jvb_1m0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jve_1mq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jvf_17x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jvj_1mv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jvm_xdi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jvn_yug.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jvr_1mt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jwr_1my.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jwx_1n4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jx7_1n6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jx8_ae6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jxf_631.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jxh_hrc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jxs_18u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jxv_1mu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jxw_1mw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jy0_1o9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jyg_1ny.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jyh_jyh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jyi_jyi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jym_kkn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jyt_n4a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jyu_1ok.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jyv_1oj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jyw_t57.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jz0_t01.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jz1_f4d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jzd_1nj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jze_1nk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jzf_1nl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jzi_n4c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4jzr_4jr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k0y_1oa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k11_0j9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k18_1ob.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k19_1od.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k1b_1oc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k26_sff.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k2f_a08.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k2g_1oq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k2m_o1g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k3k_sfk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k42_nwm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k43_1po.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k47_wmp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k4e_k4e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k4f_k4f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k4g_1s0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k4j_1o8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k4q_06b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k55_h6p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5f_q14.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5g_q13.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5i_1q7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5l_19n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5m_1ov.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5n_1ou.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5o_1ot.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5p_1os.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5y_1q5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k5z_1p7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k60_1p8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k69_1p9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k6i_9ra.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k6z_1q3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k77_1q4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k7n_mct.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k7o_ekz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k7q_zld.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k7r_3pk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k7v_07v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k8a_k8a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k8b_1rr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k9g_1q2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k9t_1rd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k9u_5aw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k9v_6aw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k9w_7aw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k9x_8aw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4k9y_k9y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kab_4ka.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kao_kao.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kb7_690.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kb8_1qn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kb8_1qo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kb9_g79.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kba_1qm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kbc_1qj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kbi_1c0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kbk_1qg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kbz_1qa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kc1_ws1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kc2_ws2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kc4_ws3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kcg_1qc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kch_h38.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kci_1qe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kcj_h36.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kck_h45.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kcm_1qf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kcn_5h3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kcp_h44.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kcs_5h4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kcx_1qk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kd7_9dr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ke6_1qw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4keb_1qz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4keq_5pn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kf1_ht5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kfj_1r0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kfn_1qr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kfo_1qs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kfp_1r7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kgj_idf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kgl_idj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4khm_1pv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ki7_1r2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kib_56d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kic_ppy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kii_rhl.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 13 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 15 N 61: /<>/test/files/../pdb_ligands_sdf/4kij_kij.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kil_1r5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kin_1m8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kio_g5k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kio_g6k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kip_1r9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kiq_1ra.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kiu_kiu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kiw_kiw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kju_1rh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kjv_1rk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kkh_1rq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kko_1re.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kkx_aq3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kkx_f6f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kkz_1rf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4klb_1rv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kmn_436.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kmp_gt6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kn2_lya.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kn6_1rp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4knb_1ru.sdf 61: /<>/test/files/../pdb_ligands_sdf/4knm_e1e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4knr_1s8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4knx_1s9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ko0_jlj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4koe_tr6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kp0_kpk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kp5_e1f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kp6_1s1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kp7_1uq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kp8_e1g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kpe_af5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kpf_1uv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kpx_1se.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kpz_1sf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kq2_1s3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kqg_dmd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kql_1sg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kqq_vpp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kqv_doo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kr8_dm1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kra_cpf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4krs_1sx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ks1_2h8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ks2_1sj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ks3_1sl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ks4_1sn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ks5_1so.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ksg_920.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ksh_htt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ksp_1su.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ksq_1sw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ktc_1x3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ktf_1tm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ktj_ktj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ktk_ktk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ktl_1cq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ktn_mju.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kup_1tz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kuv_mb6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kuw_mb2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kuy_mb4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kv0_mb7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kv8_1wt.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 25 N 61: /<>/test/files/../pdb_ligands_sdf/4kvd_1ss.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kvi_1sv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kvw_jf4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kw5_1w6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kwd_jf2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kwf_3ak.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kwg_2ak.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kwp_exx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kxl_6c6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kxm_6ia.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kxn_6k6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kxw_dx5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kxy_1u0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ky2_1w3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ky4_04j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kyv_1q9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kz0_1uj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kz3_1u1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kz4_4a1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kz5_1u3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kz6_zb6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kz7_1u5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kz8_1u6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kza_nz9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kzb_nz2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kzc_1uk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4kzi_zj0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l02_1v2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l09_1ur.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l0b_1ut.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l0i_1uw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l0s_1uz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l0t_1v0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l0v_1v1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l10_a63.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l19_1ua.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l1t_1wz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l1w_str.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l23_x6k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l2f_1v3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l2g_1v4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l2k_1v8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l2o_1dd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l2x_yl2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l2y_xxk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l31_f08.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l32_1vf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l33_f70.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l34_1vg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l3p_1uh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l3q_926.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l42_5fi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l4m_1xd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l4z_d5x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l50_d8x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l51_hsx.sdf 107/229 Test #108: test_spectrophore_1 .............. Passed 0.34 sec test 109 Start 109: test_spectrophore_2 109: Test command: /<>/builddir/bin/test_runner "spectrophoretest" "2" 109: Working Directory: /<>/builddir/test 109: Environment variables: 109: BABEL_DATADIR=/<>/data 109: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 109: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4l52_1ul.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l53_1uo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l59_1vz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l5b_1ux.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l6b_1vs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l6c_0bt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l6g_cnl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l6q_1wu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l6s_1wq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l6z_1dc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l70_1v9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7b_1vv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7c_1vw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7d_1vx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7f_1v5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7h_1w1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7j_1w2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7l_1va.sdf 108/229 Test #109: test_spectrophore_2 .............. Passed 0.02 sec test 110 Start 110: test_spectrophore_3 110: Test command: /<>/builddir/bin/test_runner "spectrophoretest" "3" 110: Working Directory: /<>/builddir/test 110: Environment variables: 110: BABEL_DATADIR=/<>/data 110: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 110: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4l7n_1vb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7o_1vd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7p_m95.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7r_m00.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7s_g7k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l7u_1vc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l8u_9az.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l8z_rl1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l90_rl3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l9k_ehf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4l9q_9tp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4la6_la6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4la7_a1o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lae_1vm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lag_1vn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lah_1vo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lap_1vt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lau_w8x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4laz_1ww.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lb2_dm5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lb3_m15.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lb4_1wx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lbr_4o9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lbs_4o8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lbu_1wj.sdf 109/229 Test #110: test_spectrophore_3 .............. Passed 0.03 sec test 111 Start 111: test_spectrophore_4 111: Test command: /<>/builddir/bin/test_runner "spectrophoretest" "4" 111: Working Directory: /<>/builddir/test 111: Environment variables: 111: BABEL_DATADIR=/<>/data 111: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 111: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4lce_kmt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lcf_1wl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lcg_1wm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lch_1wn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lcw_1vy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ldl_xqc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ldo_ale.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lek_1dn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4leq_1wk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lez_1sy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lfv_ys4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lga_a2o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lgb_1w7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lge_1y0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lgg_vgg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lgh_0jn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lgu_1yh.sdf 110/229 Test #111: test_spectrophore_4 .............. Passed 0.03 sec test 112 Start 112: test_spectrophore_5 112: Test command: /<>/builddir/bin/test_runner "spectrophoretest" "5" 112: Working Directory: /<>/builddir/test 112: Environment variables: 112: BABEL_DATADIR=/<>/data 112: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 112: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4lh6_1x7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lh7_1x8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lhu_jls.sdf 61: /<>/test/files/../pdb_ligands_sdf/4li5_1wy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4li6_1xo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4li7_1xp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4li8_1xq.sdf 111/229 Test #112: test_spectrophore_5 .............. Passed 0.01 sec test 113 Start 113: test_squareplanar_1 113: Test command: /<>/builddir/bin/test_runner "squareplanartest" "1" 113: Working Directory: /<>/builddir/test 113: Environment variables: 113: BABEL_DATADIR=/<>/data 113: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 113: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4ljj_6ac.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lko_1wh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lkq_1xm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ll5_sk8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4llk_mew.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lm1_7ze.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lm2_8ze.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lm3_9ze.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lmn_eui.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lmt_cqd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ln7_1zq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4loi_1yc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lok_1yd.sdf 113: end 112/229 Test #113: test_squareplanar_1 .............. Passed 0.01 sec test 114 Start 114: test_squareplanar_2 114: Test command: /<>/builddir/bin/test_runner "squareplanartest" "2" 114: Working Directory: /<>/builddir/test 114: Environment variables: 114: BABEL_DATADIR=/<>/data 114: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 114: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4loy_6xs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lp0_1ym.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lpb_1yp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lph_yl3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lqg_ctw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lrg_1xb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lrh_fol.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ls0_b3b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ls1_3x2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ls2_3xs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ls7_1x9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lsa_bld.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lsj_lsj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lsl_1yq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lsn_1yr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lts_lts.sdf 114: end 113/229 Test #114: test_squareplanar_2 .............. Passed 0.01 sec test 115 Start 115: test_squareplanar_3 115: Test command: /<>/builddir/bin/test_runner "squareplanartest" "3" 115: Working Directory: /<>/builddir/test 115: Environment variables: 115: BABEL_DATADIR=/<>/data 115: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 115: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4luf_2q5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4luo_1dz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4luz_1xt.sdf 115: This error can be ignored 115: ============================== 115: *** Open Babel Error in SetConfig 115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4. 115: end 61: /<>/test/files/../pdb_ligands_sdf/4lv9_20j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lva_20m.sdf 114/229 Test #115: test_squareplanar_3 .............. Passed 0.01 sec test 116 Start 116: test_squareplanar_4 116: Test command: /<>/builddir/bin/test_runner "squareplanartest" "4" 116: Working Directory: /<>/builddir/test 116: Environment variables: 116: BABEL_DATADIR=/<>/data 116: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 116: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4lvb_20n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lvd_1eb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lvf_20p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lvg_20o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lw1_1xs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lwb_qj8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lwc_1xu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lwe_fj2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lwh_fj5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lwi_fj6.sdf 116: end 61: /<>/test/files/../pdb_ligands_sdf/4lwt_20q.sdf 115/229 Test #116: test_squareplanar_4 .............. Passed 0.01 sec test 117 Start 117: test_squareplanar_5 117: Test command: /<>/builddir/bin/test_runner "squareplanartest" "5" 117: Working Directory: /<>/builddir/test 117: Environment variables: 117: BABEL_DATADIR=/<>/data 117: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 117: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4lwu_20u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lwv_20w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lww_lww.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lxb_7r9.sdf 117: end 61: /<>/test/files/../pdb_ligands_sdf/4lxd_1xv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ly1_20y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ly9_1yy.sdf 116/229 Test #117: test_squareplanar_5 .............. Passed 0.01 sec test 118 Start 118: test_stereo_1 118: Test command: /<>/builddir/bin/test_runner "stereotest" "1" 118: Working Directory: /<>/builddir/test 118: Environment variables: 118: BABEL_DATADIR=/<>/data 118: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 118: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4lyn_1yg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lys_2sj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lyw_21q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4lzj_22h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m0e_1yl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m0f_1yk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m0r_644.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m0y_m0y.sdf 117/229 Test #118: test_stereo_1 .................... Passed 0.01 sec test 119 Start 119: test_stereo_2 119: Test command: /<>/builddir/bin/test_runner "stereotest" "2" 119: Working Directory: /<>/builddir/test 119: Environment variables: 119: BABEL_DATADIR=/<>/data 119: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 119: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4m0z_m0z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m10_icd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m11_mxm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m14_qws.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m1j_b0s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m2x_tmq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m3b_2b2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m3d_2h2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m3e_2b3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m3f_2d1.sdf 118/229 Test #119: test_stereo_2 .................... Passed 0.01 sec test 120 Start 120: test_stereo_3 120: Test command: /<>/builddir/bin/test_runner "stereotest" "3" 120: Working Directory: /<>/builddir/test 120: Environment variables: 120: BABEL_DATADIR=/<>/data 120: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 120: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4m3g_2g1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m3m_22n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m3q_24k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m49_22y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m4q_21a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m52_m52.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m5a_da2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m5g_yh1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m5h_yh2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m5i_yh6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m5k_yh3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m5l_yh4.sdf 119/229 Test #120: test_stereo_3 .................... Passed 0.01 sec test 121 Start 121: test_stereo_4 121: Test command: /<>/builddir/bin/test_runner "stereotest" "4" 121: Working Directory: /<>/builddir/test 121: Environment variables: 121: BABEL_DATADIR=/<>/data 121: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 121: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4m5n_yh7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m5o_x48.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m5u_20f.sdf 120/229 Test #121: test_stereo_4 .................... Passed 0.01 sec test 122 Start 122: test_stereo_5 122: Test command: /<>/builddir/bin/test_runner "stereotest" "5" 122: Working Directory: /<>/builddir/test 122: Environment variables: 122: BABEL_DATADIR=/<>/data 122: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 122: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4m6l_21v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m6p_20r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m6q_20t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m6u_ttn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m72_m72.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m74_m74.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m7b_28c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m7x_27q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m7y_2gh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m81_pnw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m82_ngb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m8e_29v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4m8h_r4m.sdf 121/229 Test #122: test_stereo_5 .................... Passed 0.01 sec test 123 Start 123: test_stereo_6 123: Test command: /<>/builddir/bin/test_runner "stereotest" "6" 123: Working Directory: /<>/builddir/test 123: Environment variables: 123: BABEL_DATADIR=/<>/data 123: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 123: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4m8l_5rp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ma7_p2z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4man_1y1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mb9_28f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mbc_28g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mbi_26k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mbl_26l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mbs_mrv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mc1_526.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mc6_23k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mc9_23l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mcb_21w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mcc_21x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mcd_22l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mcp_28z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mcq_29c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mcr_29d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mcv_29k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4md6_24e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mdd_29m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mdk_u94.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mdn_y30.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mdq_28w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mds_23h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mdt_24g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4med_rtx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mep_24y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mes_26g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mf0_29z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mf1_29y.sdf 123: structure perception1 61: /<>/test/files/../pdb_ligands_sdf/4mf3_sxi.sdf 123: structure perception2 61: /<>/test/files/../pdb_ligands_sdf/4mfb_29t.sdf 123: structure perception3 61: /<>/test/files/../pdb_ligands_sdf/4mg7_27h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mgi_cmp.sdf 123: structure perception4 123: structure perception5 123: structure perception6 61: /<>/test/files/../pdb_ligands_sdf/4mgy_h07.sdf 123: structure perception7 123: structure perception8 123: structure perception9 61: /<>/test/files/../pdb_ligands_sdf/4mgz_hr6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mh0_hr4.sdf 123: structure perception10 123: structure perception11 61: /<>/test/files/../pdb_ligands_sdf/4mh7_mh7.sdf 123: structure perception12 61: /<>/test/files/../pdb_ligands_sdf/4mha_4mh.sdf 123: structure perception13 123: structure perception14 61: /<>/test/files/../pdb_ligands_sdf/4mhw_0yn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mia_28l.sdf 123: structure perception15 123: structure perception16 61: /<>/test/files/../pdb_ligands_sdf/4mib_28m.sdf 123: structure perception17 61: /<>/test/files/../pdb_ligands_sdf/4mik_jil.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mjo_2c1.sdf 123: structure perception18 61: /<>/test/files/../pdb_ligands_sdf/4mjp_27o.sdf 123: structure perception19 61: /<>/test/files/../pdb_ligands_sdf/4mjq_27r.sdf 123: structure perception20 61: /<>/test/files/../pdb_ligands_sdf/4mjr_0la.sdf 123: Razinger paper, fig. 1: structure a 61: /<>/test/files/../pdb_ligands_sdf/4mju_27s.sdf 123: Razinger paper, fig. 1: structure b 123: Razinger paper, fig. 1: structure c 61: /<>/test/files/../pdb_ligands_sdf/4mjv_27v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mk0_29x.sdf 123: Razinger paper, fig. 1: structure d 61: /<>/test/files/../pdb_ligands_sdf/4mk1_27y.sdf 123: Razinger paper, fig. 1: structure e 61: /<>/test/files/../pdb_ligands_sdf/4mk2_28b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mk5_28a.sdf 123: Razinger paper, fig. 1: structure f 61: /<>/test/files/../pdb_ligands_sdf/4mk7_28o.sdf 123: Razinger paper, fig. 1: structure g 123: Razinger paper, fig. 1: structure h 61: /<>/test/files/../pdb_ligands_sdf/4mk8_28q.sdf 123: Razinger paper, fig. 1: structure i 61: /<>/test/files/../pdb_ligands_sdf/4mk9_28r.sdf 123: Razinger paper, fig. 1: structure j 123: Razinger paper, fig. 1: structure k 123: Razinger paper, fig. 1: structure l 61: /<>/test/files/../pdb_ligands_sdf/4mka_2ay.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mkb_28v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mkc_4mk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mkt_1v6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mkt_28t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ml4_pye.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mle_vo1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mlh_vo2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mlp_2cx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mmm_bp7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mne_573.sdf 123: Razinger paper, fig. 1: structure m 61: /<>/test/files/../pdb_ligands_sdf/4mnf_29l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mns_2ax.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mnw_zbr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mnx_29n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mny_29o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mot_2b7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mpu_x2a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mpv_2a4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mpw_2aj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mpx_2av.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mq1_2c3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mq2_2c4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mq4_2d5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mq6_29w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mqa_x00.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mqf_2bq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mqp_2b1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mqq_2b6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mqr_2b9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mqs_ixo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mqu_mg9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mqy_2cw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mr7_2bv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mr8_2bw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mr9_2bx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mre_2c9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mrf_2ck.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mrg_24w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mrm_2by.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mro_mg0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mrw_mrw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mrz_2zv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ms1_381.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ms4_2c0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4msc_2zt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mse_2zu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4msf_3hy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4msg_2c6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4msh_2d0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4msk_2c8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4msl_2et.sdf 61: /<>/test/files/../pdb_ligands_sdf/4msn_2zq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4msu_2eu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mt9_2d6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mta_2d2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mtb_bzy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mti_2dx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mtw_2g7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mu3_ig2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mu4_iyp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mu7_2dy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mue_2dh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4muf_2dj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mug_2dk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4muh_2dn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mui_2dq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4muj_2du.sdf 61: /<>/test/files/../pdb_ligands_sdf/4muk_2dv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mul_2dw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mun_2dz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4muu_218.sdf 61: /<>/test/files/../pdb_ligands_sdf/4muw_2f4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mux_2e4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4muy_2e5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mv0_2e6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mv5_2e7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mv7_ppf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mvh_2f5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mwo_2e2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mwx_zmr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mwy_lnv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mx1_1mx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mx5_5mx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mxc_dwf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4my6_3vh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4myd_164.sdf 61: /<>/test/files/../pdb_ligands_sdf/4mye_xmm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4myq_19t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n00_2ex.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n0s_dhc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n14_wr7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n1b_2fs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n1o_lsa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n1p_wm1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n1q_wm2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n1r_wm3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n1s_wm4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n1t_2gd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n1u_2ge.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n1z_n1z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n34_2f8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n3r_2gu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n4d_xx8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n4s_2h1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n4t_2gv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n4v_2gy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n4w_snt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n5g_k09.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n65_aqn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n6y_2hv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n6z_2hw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n70_2hx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n73_coh.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 5 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 24 N 61: /<>/test/files/../pdb_ligands_sdf/4n7a_3ax.sdf 123: Razinger paper, fig. 1: structure n 123: Razinger paper, fig. 1: structure o 123: Razinger paper, fig. 1: structure p 61: /<>/test/files/../pdb_ligands_sdf/4n7e_2jq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n7u_2ja.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n86_gbj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n8d_2ks.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n8e_2kv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n8q_fa0.sdf 122/229 Test #123: test_stereo_6 .................... Passed 0.22 sec test 124 Start 124: test_stereoperception_1 124: Test command: /<>/builddir/bin/test_runner "stereoperceptiontest" "1" 124: Working Directory: /<>/builddir/test 124: Environment variables: 124: BABEL_DATADIR=/<>/data 124: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 124: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4n8r_k08.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n8s_eac.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n93_6m1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n96_6ni.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n97_2hu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n98_4fc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n99_2j1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n9a_2j2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n9b_2hh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n9c_2zm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n9d_2hj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n9e_2hl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n9q_uq1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4n9s_8hx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4na7_1t5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4na8_1t6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4na9_1t7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nah_2vj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nak_pbq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nal_h70.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nan_2jm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nap_dtr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nat_2w5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nau_2w3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nb4_sh3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nc5_fsi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ncg_2kw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ncm_704.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nct_2k2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nda_niy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ne2_sh2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nej_2k1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4neu_q1a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nev_2jr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nf5_2jj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nfi_jd5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nfl_2jw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nfn_2kc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nfs_naj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ng6_ris.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ng9_2ke.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nga_2kf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ngm_jb7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ngn_j96.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ngp_j31.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ngq_j37.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ngr_j21.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ngs_j34.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ngt_j42.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nh9_2lc.sdf 124: N[C@H](F)O 124: 61: /<>/test/files/../pdb_ligands_sdf/4nhk_pd2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ni0_2p3.sdf 123/229 Test #124: test_stereoperception_1 .......... Passed 0.06 sec test 125 Start 125: test_stereoperception_2 125: Test command: /<>/builddir/bin/test_runner "stereoperceptiontest" "2" 125: Working Directory: /<>/builddir/test 125: Environment variables: 125: BABEL_DATADIR=/<>/data 125: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 125: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4nie_nbh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4njb_3op.sdf 61: /<>/test/files/../pdb_ligands_sdf/4njd_njd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4njg_hhs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4njk_2ka.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nk9_2k5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nka_2k7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nkc_2hz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nks_2m2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nkv_aer.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nkz_lzz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nld_2n5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nmh_2kg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nns_75d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nnt_76d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4no7_2n8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4np2_2l1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4np3_2l2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4np9_i3p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4npv_0nk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4npw_0ny.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nqn_y1z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nr4_2lk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nr5_2ll.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nr6_2ln.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nra_2lw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nrb_2lx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nrc_2ly.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ns0_pio.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nt0_3du.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nt3_zaw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ntj_azj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ntk_zsp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ntm_2k8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ntx_amr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nuc_435.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nud_nud.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nue_nue.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nus_2nk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvg_2n9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvh_2nb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvi_2nw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvj_2nx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvk_2ny.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvl_2nz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvm_2o0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvn_2o1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvo_556.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nvq_2od.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nw5_2nr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nw6_2ns.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nw7_2o5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nwc_2qe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nwd_2qd.sdf 125: F/C=C/F 125: 61: /<>/test/files/../pdb_ligands_sdf/4nwm_2p5.sdf 124/229 Test #125: test_stereoperception_2 .......... Passed 0.06 sec test 126 Start 126: test_stereoperception_3 126: Test command: /<>/builddir/bin/test_runner "stereoperceptiontest" "3" 126: Working Directory: /<>/builddir/test 126: Environment variables: 126: BABEL_DATADIR=/<>/data 126: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 126: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4nx2_2lt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nx4_jpr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nxo_2h7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nxr_ans.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nxs_2oz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ny4_2qh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ny9_2q4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nyf_4bi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nyi_2px.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nyj_2pz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nyv_15e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nyw_2o3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nyx_2o4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nz2_2qj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nz9_1jt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nzb_nse.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nzn_2ou.sdf 61: /<>/test/files/../pdb_ligands_sdf/4nzo_2ov.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o04_2q8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o05_2q9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o07_fgh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o09_2r6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o0a_2p9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o0b_2qa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o0v_2ol.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o0x_2oq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o0y_2oo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o0z_2rm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o10_2qf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o12_2qg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o13_2p1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o16_1xc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o1l_ho4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o1y_nla.sdf 126: F[C@@](I)(Br)Cl 126: 61: /<>/test/files/../pdb_ligands_sdf/4o2a_2rr.sdf 126: F[C@H](Br)Cl 126: 61: /<>/test/files/../pdb_ligands_sdf/4o2p_11v.sdf 126: FC(Br)Cl 126: 61: /<>/test/files/../pdb_ligands_sdf/4o33_tzn.sdf 126: FC(Br)Cl 126: 61: /<>/test/files/../pdb_ligands_sdf/4o3q_xg4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o44_2rs.sdf 125/229 Test #126: test_stereoperception_3 .......... Passed 0.07 sec test 127 Start 127: test_stereoperception_4 127: Test command: /<>/builddir/bin/test_runner "stereoperceptiontest" "4" 127: Working Directory: /<>/builddir/test 127: Environment variables: 127: BABEL_DATADIR=/<>/data 127: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 127: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4o4g_2rt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o4p_1c6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o6e_2sh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o6l_2qk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o72_2r4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o77_2re.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o7a_2rf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o7b_2rj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o7c_2rk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o7e_2rn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o7f_2rq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o7u_ss7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o7u_thf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o8z_bbi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o91_ng2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o97_ntx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o9r_cy8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o9s_2ry.sdf 61: /<>/test/files/../pdb_ligands_sdf/4o9v_nt4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oa7_2xs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oaa_tdg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oar_2s0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oas_2sw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oba_2tw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4obo_2qv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4obp_2qu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4obq_2qt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4obr_idr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4obz_2s4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oc0_2r7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oc1_2qs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oc2_2qq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oc3_2qp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oc4_2qn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oc5_2qm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oc6_2s1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oc7_2qo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oca_2qr.sdf 126/229 Test #127: test_stereoperception_4 .......... Passed 0.07 sec test 128 Start 128: test_tautomer_1 128: Test command: /<>/builddir/bin/test_runner "tautomertest" "1" 128: Working Directory: /<>/builddir/test 128: Environment variables: 128: BABEL_DATADIR=/<>/data 128: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 128: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4occ_2tz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ocz_2ru.sdf 61: /<>/test/files/../pdb_ligands_sdf/4od0_2rv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4od9_2rz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ode_2u0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4odf_2u1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oek_pea.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oew_5io.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oex_5eo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4og3_2s6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4og4_2vk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4og5_2s7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4og6_2s9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4og7_2se.sdf 61: /<>/test/files/../pdb_ligands_sdf/4og8_2sf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4og8_tbf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ogb_2sr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ogn_2u5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ogt_2u6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ogv_2u7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oha_hft.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ohk_2te.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ohm_2tf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oho_2tg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ohp_2tj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ohu_2tk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oim_jus.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oir_rfv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oiv_xx9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oj8_2tq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ojb_198.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ojq_2sx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ojr_2sq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ojt_2wp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ok3_2sy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ok5_2t2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ok6_2t7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4okg_2sz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oks_2t9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4old_2uz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4olh_2to.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oli_2tt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ome_dgq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4omj_2tx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4omk_sql.sdf 61: /<>/test/files/../pdb_ligands_sdf/4onc_40b.sdf 127/229 Test #128: test_tautomer_1 .................. Passed 0.07 sec test 129 Start 129: test_tautomer_2 129: Test command: /<>/builddir/bin/test_runner "tautomertest" "2" 129: Working Directory: /<>/builddir/test 129: Environment variables: 129: BABEL_DATADIR=/<>/data 129: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 129: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4oni_p6l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oo9_2u8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4op1_2uw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4op2_2ux.sdf 61: /<>/test/files/../pdb_ligands_sdf/4op3_2uy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4opn_zbf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4opp_11z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oq3_2v8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oq5_2uu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oq6_2uv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oql_f2u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oqm_fdu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oqn_edu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oqx_edv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4or2_fm9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4or5_yt3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4or7_25u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4orm_2v6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4orv_xxc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4orx_peu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4osg_06u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ot5_481.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ot6_2v1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4otg_2v9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oth_drn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4otj_ixp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4otq_2v2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4otr_2v3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ovf_2vg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ovg_2vf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ovh_2ve.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ovl_1td.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ovz_p85.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ow0_s88.sdf 61: /<>/test/files/../pdb_ligands_sdf/4owm_3f0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4own_5rg.sdf 128/229 Test #129: test_tautomer_2 .................. Passed 0.07 sec test 130 Start 130: test_tautomer_3 130: Test command: /<>/builddir/bin/test_runner "tautomertest" "3" 130: Working Directory: /<>/builddir/test 130: Environment variables: 130: BABEL_DATADIR=/<>/data 130: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 130: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4owo_6f0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4owq_3m0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ows_4m0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4owu_5m0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oxk_1s5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oxn_2nv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oxy_1tn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oyr_1us.sdf 61: /<>/test/files/../pdb_ligands_sdf/4oys_1tt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p05_4ns.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p06_mux.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p0n_1ir.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p0n_1is.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p0w_1xh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p0x_1wo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p10_2b8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p1r_2kr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p2t_24q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p38_21t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p3h_25g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p3p_2cr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p44_2f7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p45_2f9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p4b_2g2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p4c_25q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p4d_2gr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p4e_2g4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p4f_2gb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p4i_2g5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p4j_2h9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p58_2f6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p5d_n6p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p5q_q0b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p5z_q7m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p68_mtx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p6c_res.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p6e_2fc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p6g_2fz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p6w_mof.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p6x_hcy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p72_2nl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p73_gax.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p74_2u9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p75_2nm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p8c_y22.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p8l_36c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p8m_r58.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p8n_r57.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p8o_883.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p8p_rg2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p8t_r26.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p8y_38c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p90_2k0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p9w_r3m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p9x_r3g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4p9y_2ko.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pax_nu1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pbs_2l7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pbt_2lq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pf3_hfn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pf5_m3n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pfd_2r2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pgl_sol.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pgn_3io.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pgq_1fz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ph4_2ug.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ph9_ibp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4phk_2ub.sdf 129/229 Test #130: test_tautomer_3 .................. Passed 0.11 sec test 131 Start 131: test_tautomer_4 131: Test command: /<>/builddir/bin/test_runner "tautomertest" "4" 131: Working Directory: /<>/builddir/test 131: Environment variables: 131: BABEL_DATADIR=/<>/data 131: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 131: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4phm_2ud.sdf 61: /<>/test/files/../pdb_ligands_sdf/4phu_2yb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4phw_2w1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pio_avi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4piv_2w4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pjv_2yq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pk5_pkj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pk6_pkl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pkr_2zl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pks_30h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pkt_30o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pku_30p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pkv_30r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ple_eph.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pm0_32v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pm1_esz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pme_cur.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pmm_31v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pmp_31w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pms_31x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pmt_31y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pnc_7np.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pni_kqq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pnk_kzq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pnu_2vd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pnw_2vm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pnz_2vh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4poh_2vr.sdf 130/229 Test #131: test_tautomer_4 .................. Passed 0.06 sec test 132 Start 132: test_tautomer_5 132: Test command: /<>/builddir/bin/test_runner "tautomertest" "5" 132: Working Directory: /<>/builddir/test 132: Environment variables: 132: BABEL_DATADIR=/<>/data 132: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 132: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4poj_2vp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pov_2vy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pox_2w2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pp0_op1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pp3_2vz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pp5_2w0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pp7_2vx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pp9_2vt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ppa_2vu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ppb_2vv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ppc_2vw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pqn_2w6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pr4_2w8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pr8_urc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4prq_t3y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4prr_2w9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4prt_2wb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ps3_2wh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ps7_2wj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ps8_2wk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4psq_2wl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ptc_2we.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pte_2wf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ptg_2wg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ptn_gxv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pul_2wu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4puu_2wr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4puw_2wq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4puz_cg9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pv0_cg4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pv5_cbw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pv7_cjp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pvg_2wt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pvx_ys1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pvy_jd1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pwf_pwf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pwi_roa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pwj_30z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pwk_pwk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4px2_2wy.sdf 131/229 Test #132: test_tautomer_5 .................. Passed 0.05 sec test 133 Start 133: test_tautomer_6 133: Test command: /<>/builddir/bin/test_runner "tautomertest" "6" 133: Working Directory: /<>/builddir/test 133: Environment variables: 133: BABEL_DATADIR=/<>/data 133: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 133: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4px3_2wx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4px5_2wz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4px6_2x6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pxk_lfa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pxs_2y6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pxz_6ad.sdf 61: /<>/test/files/../pdb_ligands_sdf/4py0_6at.sdf 61: /<>/test/files/../pdb_ligands_sdf/4py1_2yk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4py2_43e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4py4_xl2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pya_2x3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pyl_tcw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pyq_2x1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pyv_2xf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pzt_sop.sdf 61: /<>/test/files/../pdb_ligands_sdf/4pzy_2xr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q03_2xe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q0a_4oa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q0n_2xd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q0o_2xc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q18_2xj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q19_2xl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1a_2xz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1b_2y0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1c_2xm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1d_2y1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1e_2y7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1e_2y8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1f_2xn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1n_2y9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1p_2xt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q1r_2xu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q27_2xv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q2f_2xw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q2v_0xe.sdf 132/229 Test #133: test_tautomer_6 .................. Passed 0.05 sec test 134 Start 134: test_tautomer_7 134: Test command: /<>/builddir/bin/test_runner "tautomertest" "7" 134: Working Directory: /<>/builddir/test 134: Environment variables: 134: BABEL_DATADIR=/<>/data 134: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 134: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4q2x_ggb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q4c_i8p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q4d_2yn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q4m_2yl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q4o_2ym.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q4p_2yo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q4q_saq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q4r_sqo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q4s_s98.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q5v_2ze.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q7b_2yz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q7n_2zo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q8b_sxx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q8e_0kx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q8o_ckr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q8s_pnr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q8t_2yv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q8u_2yw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q8v_2yx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q8w_2yy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q9o_2zw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q9s_30g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4q9z_pzw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qa0_shh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qaa_kk1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qab_kk2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qac_kk3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qag_f95.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qb8_1te.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qbj_2xq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qbk_3nz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qbx_30l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qbz_d80.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qc0_xg1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qd3_5ae.sdf 133/229 Test #134: test_tautomer_7 .................. Passed 0.05 sec test 135 Start 135: test_tautomer_8 135: Test command: /<>/builddir/bin/test_runner "tautomertest" "8" 135: Working Directory: /<>/builddir/test 135: Environment variables: 135: BABEL_DATADIR=/<>/data 135: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 135: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4qd6_30t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qdd_30q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qde_30s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qdp_arb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qdv_30u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qdw_lai.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qe1_ruu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qe4_34v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qe8_31d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qeb_31g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qee_z6j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qeh_32o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qev_31o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qew_31p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qf7_c0r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qf9_35k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qfc_31t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qfd_31r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qfr_32j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qg7_32k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qga_31z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qge_35o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qgf_32b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qgg_32c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qgh_32e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qhc_33v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qho_nkg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qhv_ixf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qim_a8t.sdf 134/229 Test #135: test_tautomer_8 .................. Passed 0.05 sec test 136 Start 136: test_tautomer_9 136: Test command: /<>/builddir/bin/test_runner "tautomertest" "9" 136: Working Directory: /<>/builddir/test 136: Environment variables: 136: BABEL_DATADIR=/<>/data 136: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 136: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4qin_sg8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qj0_wwx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qj1_n09.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qjc_ixe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qjp_v1f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qjw_wwo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qjz_33m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qk4_pik.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qkz_qzk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ql1_35q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ql8_jad.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qll_ctt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qm0_39k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qmc_bso.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qmm_35r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qmo_34l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qmq_34u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qmt_h1n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qmu_ske.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qmv_34w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qmw_ks1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qna_x11.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qnq_1xj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qo4_35s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qo7_36v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qo8_36u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qo9_627.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qoc_35t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qog_ml1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qox_dxr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qp2_36r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qp3_36q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qp4_36o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qp7_363.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qp8_362.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qp9_35x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qpa_35w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qpf_39l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qpp_36s.sdf 135/229 Test #136: test_tautomer_9 .................. Passed 0.06 sec test 137 Start 137: test_tautomer_10 137: Test command: /<>/builddir/bin/test_runner "tautomertest" "10" 137: Working Directory: /<>/builddir/test 137: Environment variables: 137: BABEL_DATADIR=/<>/data 137: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 137: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4qqd_36x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qqe_37f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qqn_3bq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qqu_39s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qr5_bnm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qr6_37v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qsi_ewz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qsj_eww.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qsm_38k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qss_mb3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qsw_38t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qsx_38s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qt0_38q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qt1_3c9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qtb_38z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qte_390.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qvx_3cq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qw9_0g4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qwa_0g8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qwb_yyy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qwd_3tt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qwe_ftd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qx4_3e2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qxi_i98.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qxm_713.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qxo_1ye.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qxs_wc1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qye_3dl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qyf_3dv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qyg_3dw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qyh_3dx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qyy_3g7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4qzu_rtl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r06_3e7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r0i_3km.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r1q_sst.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r1v_3e8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r1y_3eh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r3c_3gf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r3m_jr9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r4c_3hs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r4i_3hv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r4o_3hw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r4q_3hz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r4t_3j0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r59_3j3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r5g_3je.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r5m_4no.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r5t_r5t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r5v_r5v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r5x_r5x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r5y_3k3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r68_w31.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r69_w13.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r6a_hb2.sdf 136/229 Test #137: test_tautomer_10 ................. Passed 0.07 sec test 138 Start 138: test_tautomer_11 138: Test command: /<>/builddir/bin/test_runner "tautomertest" "11" 138: Working Directory: /<>/builddir/test 138: Environment variables: 138: BABEL_DATADIR=/<>/data 138: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 138: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4r6e_3jd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r6n_mbg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r7h_p31.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r8y_3ko.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r91_3kt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r92_3ku.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r95_3kw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r9j_3lj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r9r_3kx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4r9s_3ky.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ra4_3kz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ra5_3l0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rab_3l3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rac_3l4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rak_652.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ram_pnm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ran_3l6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4raq_3l8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rbl_3o7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rc2_3o8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rc3_3oa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rc4_3ok.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rc5_pl3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rcd_3ll.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rce_3ln.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rcf_3lo.sdf 137/229 Test #138: test_tautomer_11 ................. Passed 0.04 sec test 139 Start 139: test_tautomer_12 139: Test command: /<>/builddir/bin/test_runner "tautomertest" "12" 139: Working Directory: /<>/builddir/test 139: Environment variables: 139: BABEL_DATADIR=/<>/data 139: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 139: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4rch_3lz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rcv_de2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rdd_3lu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4re9_3m9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4res_buf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rfc_3o1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rfm_3p6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rfw_3rb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rfy_3ou.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rfz_3ov.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rg0_3p0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rg2_3oo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rgq_1gp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rhu_3qe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rhu_45t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rhx_3qf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rhy_3qg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rio_3qx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4riu_3qr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4riw_anp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rj4_3qw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rj5_3qy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rj6_3r0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rj7_3r1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rj8_3qs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rk8_3rv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rka_3ry.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rkx_3s9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rkz_3s4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rl0_3s0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rl2_3s3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rli_3sh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rll_e91.sdf 138/229 Test #139: test_tautomer_12 ................. Passed 0.04 sec test 140 Start 140: test_tautomer_13 140: Test command: /<>/builddir/bin/test_runner "tautomertest" "13" 140: Working Directory: /<>/builddir/test 140: Environment variables: 140: BABEL_DATADIR=/<>/data 140: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 140: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4rlo_3t3.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 21 N 61: /<>/test/files/../pdb_ligands_sdf/4rlp_72b.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 61: /<>/test/files/../pdb_ligands_sdf/4rls_49c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rlt_fse.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rlu_hcc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rlw_bun.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rmc_3sv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rmd_3sw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rme_3t2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rmg_3te.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rmi_3tk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rn0_l6g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rn1_l8g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rn2_l7g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rn6_15u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rnq_a4s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rpk_3ua.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rpl_3uc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rpn_pci.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rpo_t6c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rpq_3uh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rpu_3ue.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rpv_3ur.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rqk_r1s.sdf 139/229 Test #140: test_tautomer_13 ................. Passed 0.04 sec test 141 Start 141: test_tautomer_14 141: Test command: /<>/builddir/bin/test_runner "tautomertest" "14" 141: Working Directory: /<>/builddir/test 141: Environment variables: 141: BABEL_DATADIR=/<>/data 141: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 141: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4rql_sne.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rqv_r2s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rr4_3v1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rrn_3uw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rro_3ux.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rrq_a3s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rrr_a3t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rrt_3v4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rrx_lur.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rsc_a3v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rse_a6v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rsk_u3p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rss_4mg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rt2_n6t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rt3_c6t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rt7_p30.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rup_h97.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rut_lm8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rv6_rpb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rv8_i13.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rvk_3xk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rvm_3x7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rvr_3wq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rvt_3xm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rw7_3x6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rwk_66t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rwl_3zc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rwv_piz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rx5_3yo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rx7_3yv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rx8_3yx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rxa_3f2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ryc_3zk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ryg_3zj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ryi_pka.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ryl_3zg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ryz_a5v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rz1_3zn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rzg_zhn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rzq_y7y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4rzt_40j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4s0t_40u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4s0v_suv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4s15_4d8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4s1g_43t.sdf 140/229 Test #141: test_tautomer_14 ................. Passed 0.06 sec test 142 Start 142: test_tautomer_15 142: Test command: /<>/builddir/bin/test_runner "tautomertest" "15" 142: Working Directory: /<>/builddir/test 142: Environment variables: 142: BABEL_DATADIR=/<>/data 142: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 142: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4s3d_dpo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4s3f_43w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4sli_cnp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4std_bfs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tk0_32z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tkf_33c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tln_lno.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tmf_js2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tn2_33j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tn6_pfo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tor_iw8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tos_355.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tpk_3f9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tpm_35e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tpp_35d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tpt_35h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tpw_33r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tqb_34k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tqc_34j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tqh_es8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tqn_ul4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tqp_48r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tr9_38d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4trj_665.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tsq_hxg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tsq_pc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tsy_hxj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tte_36z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tth_24v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ttv_bc9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tu4_37n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tuh_38h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tun_mvh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tuv_cpz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tvj_09l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tvk_tjh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tvy_37r.sdf 141/229 Test #142: test_tautomer_15 ................. Passed 0.05 sec test 143 Start 143: test_tautomer_16 143: Test command: /<>/builddir/bin/test_runner "tautomertest" "16" 143: Working Directory: /<>/builddir/test 143: Environment variables: 143: BABEL_DATADIR=/<>/data 143: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 143: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4tw6_37l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tw7_37k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tw8_37m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tw9_386.sdf 61: /<>/test/files/../pdb_ligands_sdf/4twc_37j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4twd_377.sdf 61: /<>/test/files/../pdb_ligands_sdf/4twn_b96.sdf 61: /<>/test/files/../pdb_ligands_sdf/4two_37w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4twt_38a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tww_3a7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tx0_384.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tx6_38b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4txc_38g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4txe_38f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ty1_38w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ty6_39d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ty7_39f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ty8_3av.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tya_3ae.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tyb_3b1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tyd_3eo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tyh_39g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tyj_0li.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tyl_39o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tyo_39x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tyt_s3c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tz2_39r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tz8_39u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tzk_641.sdf 61: /<>/test/files/../pdb_ligands_sdf/4tzt_468.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u01_39w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u0j_566.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u0k_744.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u16_3c0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u2y_rzm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u2z_fmo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u31_mvp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u3b_3bw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u3d_3bx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u41_3c8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u43_3d8.sdf 142/229 Test #143: test_tautomer_16 ................. Passed 0.05 sec test 144 Start 144: test_tautomer_17 144: Test command: /<>/builddir/bin/test_runner "tautomertest" "17" 144: Working Directory: /<>/builddir/test 144: Environment variables: 144: BABEL_DATADIR=/<>/data 144: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 144: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4u44_3d9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u45_3dc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u58_3c6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u5j_rxt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u5l_3d6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u5n_3d4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u5o_3d5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u5s_3d0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u5u_3d2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u5v_rh2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u69_q07.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u6a_3dn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u6c_q06.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u6q_3cr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u6r_3e4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u6w_q08.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u70_q04.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u71_q03.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u73_q02.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u79_3el.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u7v_3en.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u7z_3ew.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u80_3ex.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u81_3ey.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u84_15p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u8w_g10.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u8z_3fe.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u91_3f7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u93_990.sdf 61: /<>/test/files/../pdb_ligands_sdf/4u96_lmt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uag_uag.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uai_3gg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ual_3fv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uau_xbp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uba_3g5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ubt_3g6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uc1_pp9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uc1_z0p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ucc_zkw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ucd_m81.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uce_mzs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uco_d41.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ucr_jcf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ucs_9mj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ucs_iwh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uct_5u1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ucu_8hc.sdf 143/229 Test #144: test_tautomer_17 ................. Passed 0.05 sec test 145 Start 145: test_tautomer_18 145: Test command: /<>/builddir/bin/test_runner "tautomertest" "18" 145: Working Directory: /<>/builddir/test 145: Environment variables: 145: BABEL_DATADIR=/<>/data 145: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 145: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4ucv_i6g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ud9_fqi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ud9_tys.sdf 61: /<>/test/files/../pdb_ligands_sdf/4udb_cv7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4udw_n6l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uee_la9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uef_tje.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uez_lff.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uf0_mmk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufd_s49.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufe_3zd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uff_6v2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufg_d6j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufh_gif.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufi_agk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufj_if7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufk_ldu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufl_dzx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufu_2zi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufy_m3w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ufz_ia7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ug2_ngi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ug5_hem.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 39 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 41 N 61: /<>/test/files/../pdb_ligands_sdf/4ug5_xfk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ug6_xfj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ug9_1ew.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugc_1q6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uge_q15.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugh_4v4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugi_sko.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugj_q1t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugk_7s9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugl_s90.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugn_h49.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugt_ugt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugu_pqw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugw_hw1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ugy_exi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uh2_s84.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uh9_s85.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uhi_vfv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ui3_06r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ui4_rjn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ui5_bj4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ui6_ecz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ui7_vt3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ui8_iy5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uia_fh9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uib_gwx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uit_n1d.sdf 144/229 Test #145: test_tautomer_18 ................. Passed 0.06 sec test 146 Start 146: test_tautomer_19 146: Test command: /<>/builddir/bin/test_runner "tautomertest" "19" 146: Working Directory: /<>/builddir/test 146: Environment variables: 146: BABEL_DATADIR=/<>/data 146: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 146: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4uiv_xzb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uiw_h1b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uix_tvu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uiy_5v2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uj1_nvx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uj2_nvv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uj9_s3n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uja_4l7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ujb_8bq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4um1_09p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ump_5qm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4umq_b5s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4umr_qbb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4umt_47w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4umu_0v0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4umx_vvs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4umz_xjo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4unn_qzz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4unp_txw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4unq_h6d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4unr_qze.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uns_qz3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4upj_u04.sdf 61: /<>/test/files/../pdb_ligands_sdf/4upn_7ln.sdf 61: /<>/test/files/../pdb_ligands_sdf/4upq_i5u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ups_6e5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uqh_25s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uqr_nrg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ur9_oan.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ura_lel.sdf 61: /<>/test/files/../pdb_ligands_sdf/4urk_a82.sdf 61: /<>/test/files/../pdb_ligands_sdf/4urm_xam.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uru_6w2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4urv_umk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4urw_dxo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4urx_fk1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4urx_hxy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4us8_hbx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4use_r09.sdf 61: /<>/test/files/../pdb_ligands_sdf/4usf_6ui.sdf 61: /<>/test/files/../pdb_ligands_sdf/4utr_gua.sdf 145/229 Test #146: test_tautomer_19 ................. Passed 0.04 sec test 147 Start 147: test_tautomer_20 147: Test command: /<>/builddir/bin/test_runner "tautomertest" "20" 147: Working Directory: /<>/builddir/test 147: Environment variables: 147: BABEL_DATADIR=/<>/data 147: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 147: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4utu_lry.sdf 61: /<>/test/files/../pdb_ligands_sdf/4utv_fsl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4utw_rfw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4utx_3np.sdf 61: /<>/test/files/../pdb_ligands_sdf/4utz_0l1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uu7_jo3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uu8_woc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uub_su8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uuh_t40.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uv8_d69.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uv9_d70.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uva_d73.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvb_d51.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvc_d52.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvd_hrw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uve_ki5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvg_a0c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvh_uud.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvi_kxu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvn_cdj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvo_5ww.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvr_j5y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvu_u1t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvv_w8l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvw_nyj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvx_h2w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uvy_sgw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uw1_92r.sdf 146/229 Test #147: test_tautomer_20 ................. Passed 0.04 sec test 148 Start 148: test_tautomer_21 148: Test command: /<>/builddir/bin/test_runner "tautomertest" "21" 148: Working Directory: /<>/builddir/test 148: Environment variables: 148: BABEL_DATADIR=/<>/data 148: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 148: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4uw3_50g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uw4_4s0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uw6_vv7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uwb_jvt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uwc_4y0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uwf_eut.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uwg_rbq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uwh_jxm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uwi_xmq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uwj_7l5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uwk_ujb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uwl_7a5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ux4_e9l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ux6_ywo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uxl_5p8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uxu_mlk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uy1_tjm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uye_9f9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uyg_73b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uyh_9s3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uyn_y3m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uzd_qmn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4uzh_jve.sdf 61: /<>/test/files/../pdb_ligands_sdf/4v0i_j82.sdf 61: /<>/test/files/../pdb_ligands_sdf/4v24_gyr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4v3v_s8f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4v3x_4e8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4v3y_hlw.sdf 147/229 Test #148: test_tautomer_21 ................. Passed 0.06 sec test 149 Start 149: test_tautomer_22 149: Test command: /<>/builddir/bin/test_runner "tautomertest" "22" 149: Working Directory: /<>/builddir/test 149: Environment variables: 149: BABEL_DATADIR=/<>/data 149: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 149: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4vgc_srd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w1o_3gj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w4v_3h8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w4w_3hj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w4x_3hn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w4y_3hq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w5b_3h5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w5c_3h6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w5c_3h7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w5s_3j1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w63_htb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w6e_3j5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w7p_3j7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w8d_3ja.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w8e_3jb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w93_3l9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w9o_3jq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w9p_3jr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w9q_3jp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w9s_3k1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w9x_3jw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4w9y_3k0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wa9_axi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wag_3k7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wbo_anw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wcu_3kq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wdt_wdt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wdu_wdu.sdf 149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 61: /<>/test/files/../pdb_ligands_sdf/4wdw_wdw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wdx_wdx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4we1_3lq.sdf 148/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.06 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. test 150 Start 150: test_tautomer_23 150: Test command: /<>/builddir/bin/test_runner "tautomertest" "23" 150: Working Directory: /<>/builddir/test 150: Environment variables: 150: BABEL_DATADIR=/<>/data 150: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 150: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4wet_wef.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wev_suz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wey_eg6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wf4_wf4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wf6_407.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wh5_3qb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wh7_8h8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wh9_3m8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4whq_3n9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4whr_3nj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4whs_3n8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4whu_3ot.sdf 61: /<>/test/files/../pdb_ligands_sdf/4whz_3nl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wi1_3o6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wiv_3p2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wk7_3pq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wkb_tdi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wke_3pu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wkh_cbs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wki_3pw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wko_hce.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wkp_3qa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wkv_3qk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wlb_3qq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wlk_3ql.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wml_ppc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wmr_865.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wn1_3sj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wn3_3r3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wnk_453.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wnm_3rt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wno_3rf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wnp_3rj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wns_3rl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wnt_ajn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wnu_qdn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wnv_qi9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wo5_324.sdf 61: /<>/test/files/../pdb_ligands_sdf/4woh_4np.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wot_3sg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wov_3sm.sdf 149/229 Test #150: test_tautomer_23 ................. Passed 0.09 sec test 151 Start 151: test_tautomer_24 151: Test command: /<>/builddir/bin/test_runner "tautomertest" "24" 151: Working Directory: /<>/builddir/test 151: Environment variables: 151: BABEL_DATADIR=/<>/data 151: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 151: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4wp7_3sr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wpd_3sq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wpf_3sn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wpl_ura.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wpn_3st.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wq3_3su.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wq6_3tq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wqj_36y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wqp_3sx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wr7_3tv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wr8_3tx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wrb_3tw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wrh_yy1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wrh_yy2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wrs_3u1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ws2_6ua.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ws4_5nu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ws6_wbu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ws7_5uc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ws8_tul.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wsy_3u5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wt2_3ud.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wt6_3u6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wtc_cdp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wtf_5gs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wtg_6gs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wtu_3ut.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wua_3ul.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wup_3uf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wuq_3ug.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wuy_3uj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wvd_ivm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wvl_3us.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wvo_3uz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ww8_vd9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wwn_3vc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wwo_3vd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wwp_3ve.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wxf_plg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wxg_2bo.sdf 150/229 Test #151: test_tautomer_24 ................. Passed 0.06 sec test 152 Start 152: test_tautomer_25 152: Test command: /<>/builddir/bin/test_runner "tautomertest" "25" 152: Working Directory: /<>/builddir/test 152: Environment variables: 152: BABEL_DATADIR=/<>/data 152: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 152: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4wxh_3vl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wxi_3vm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wxr_3vz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wy3_3x5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wyo_3w2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wz8_3w7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4wzc_1uc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x0m_3wa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x1g_3wf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x1g_3wg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x1r_pl0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x1y_loc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x21_3wh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x2a_3wl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x2f_3wj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x2g_3wk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x2i_3x0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x2j_3wn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x2k_3wo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x2p_3py.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x2u_tod.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x36_cht.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x3c_tnh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x3j_3wr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x3o_3y0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x3p_3lx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x3r_686.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x3t_45e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x4l_3xg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x5p_3xj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x5q_3xn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x5r_3xo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x5y_3xw.sdf 151/229 Test #152: test_tautomer_25 ................. Passed 0.04 sec test 153 Start 153: test_tautomer_26 153: Test command: /<>/builddir/bin/test_runner "tautomertest" "26" 153: Working Directory: /<>/builddir/test 153: Environment variables: 153: BABEL_DATADIR=/<>/data 153: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 153: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4x5z_3xy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x60_3xv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6e_42h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6f_3xu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6h_3xt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6i_3y1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6m_3y3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6n_3y5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6o_3y4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6p_3yu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6t_3y6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6x_s74.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x6y_s94.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x7h_3z2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x7i_3ys.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x7j_3z1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x7k_3z3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x7l_3z4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x7n_3z5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x7x_3zp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x86_cps.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x8c_3yz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x8e_avj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x8g_3z0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x8s_3z7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x8t_3z8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x8u_3zb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4x8v_3z9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xad_3zw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xaq_40f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xas_40h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xb5_45d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xdg_3zu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xdh_3zv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xdl_40d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xdm_gdm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xe0_40l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xew_40n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xg3_x3g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xg4_x4g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xg6_x6g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xg7_x7g.sdf 152/229 Test #153: test_tautomer_26 ................. Passed 0.04 sec test 154 Start 154: test_tautomer_27 154: Test command: /<>/builddir/bin/test_runner "tautomertest" "27" 154: Working Directory: /<>/builddir/test 154: Environment variables: 154: BABEL_DATADIR=/<>/data 154: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 154: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4xg8_x8g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xg9_x9g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xh6_hul.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xhb_17y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xhk_3yr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xii_40v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xiq_40y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xir_40x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xit_40z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xj0_41b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xjj_41d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xjl_41f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xjm_41e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xjo_41o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xjo_plp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xjw_opx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xkb_de9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xkc_md9.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 15 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 28 N 61: /<>/test/files/../pdb_ligands_sdf/4xkx_43k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xly_ecp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xm6_41r.sdf 154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 61: /<>/test/files/../pdb_ligands_sdf/4xm7_41s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xm8_41t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xmb_41p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xmo_46g.sdf 153/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.03 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. test 155 Start 155: test_tautomer_28 155: Test command: /<>/builddir/bin/test_runner "tautomertest" "28" 155: Working Directory: /<>/builddir/test 155: Environment variables: 155: BABEL_DATADIR=/<>/data 155: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 155: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4xmt_dpp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xn9_bal.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xna_b3k.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xnb_3fb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xnd_ht7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xnv_bur.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xnw_2id.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xoy_dx4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xp0_42a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xp2_tt4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xqg_1ps.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xrj_620.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xry_si5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xrz_si6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xs2_42p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xsm_tlz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xt9_43v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xua_43c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xub_43d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xuc_43g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xud_43h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xue_43j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xuh_sfi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xui_2vc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xv1_904.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xv2_p06.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xv3_p02.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xv9_1oo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xvd_wdv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xve_wds.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xw2_sim.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xwa_43n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xwk_4c8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xwy_43o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xx3_70x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xx4_70y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xx5_43r.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xx9_rf4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xy2_490.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xy8_43u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xyf_44x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xyx_43z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xz4_456.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xzh_48i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xzk_ag2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4xzl_f49.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y0p_te4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y0q_px9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y13_480.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y14_c0a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y15_482.sdf 154/229 Test #155: test_tautomer_28 ................. Passed 0.06 sec test 156 Start 156: test_tetrahedral_1 156: Test command: /<>/builddir/bin/test_runner "tetrahedraltest" "1" 156: Working Directory: /<>/builddir/test 156: Environment variables: 156: BABEL_DATADIR=/<>/data 156: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 156: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y29_cti.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2a_1fs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2b_epk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2j_49g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2p_3c5.sdf 155/229 Test #156: test_tetrahedral_1 ............... Passed 0.01 sec test 157 Start 157: test_tetrahedral_2 157: Test command: /<>/builddir/bin/test_runner "tetrahedraltest" "2" 157: Working Directory: /<>/builddir/test 157: Environment variables: 157: BABEL_DATADIR=/<>/data 157: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 157: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y2q_49n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2r_49o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2s_49p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2t_49q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2u_49r.sdf 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : center atom id is invalid. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : from/towards atom id is invalid. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. 61: /<>/test/files/../pdb_ligands_sdf/4y2v_4a5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2x_4a0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y2y_49z.sdf 156/229 Test #157: test_tetrahedral_2 ............... Passed 0.01 sec test 158 Start 158: test_tetrahedral_3 158: Test command: /<>/builddir/bin/test_runner "tetrahedraltest" "3" 158: Working Directory: /<>/builddir/test 158: Environment variables: 158: BABEL_DATADIR=/<>/data 158: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 158: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y32_49f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y34_45z.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y36_45l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y37_45j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y39_45m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3a_45o.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3d_45n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3f_78b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3g_463.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3m_45y.sdf 157/229 Test #158: test_tetrahedral_3 ............... Passed 0.01 sec test 159 Start 159: test_tetrahedral_4 159: Test command: /<>/builddir/bin/test_runner "tetrahedraltest" "4" 159: Working Directory: /<>/builddir/test 159: Environment variables: 159: BABEL_DATADIR=/<>/data 159: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 159: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y3n_45v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3p_46s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3t_46h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3t_46j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3w_46q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y3x_46p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y41_46o.sdf 158/229 Test #159: test_tetrahedral_4 ............... Passed 0.00 sec test 160 Start 160: test_tetrahedral_5 160: Test command: /<>/builddir/bin/test_runner "tetrahedraltest" "5" 160: Working Directory: /<>/builddir/test 160: Environment variables: 160: BABEL_DATADIR=/<>/data 160: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 160: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y43_46t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y44_46y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y46_4f2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y47_479.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y4a_47g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y4b_47h.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y4e_46r.sdf 160: ============================== 160: *** Open Babel Error in ToConfig 160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. 61: /<>/test/files/../pdb_ligands_sdf/4y4j_lnr.sdf 159/229 Test #160: test_tetrahedral_5 ............... Passed 0.01 sec test 161 Start 161: test_tetranonplanar_1 161: Test command: /<>/builddir/bin/test_runner "tetranonplanartest" "1" 161: Working Directory: /<>/builddir/test 161: Environment variables: 161: BABEL_DATADIR=/<>/data 161: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 161: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y4t_46x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y4u_46v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y4w_46w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y4x_47q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y50_47s.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y51_47a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y53_47b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y58_47l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y59_t21.sdf 160/229 Test #161: test_tetranonplanar_1 ............ Passed 0.01 sec test 162 Start 162: test_tetraplanar_1 162: Test command: /<>/builddir/bin/test_runner "tetraplanartest" "1" 162: Working Directory: /<>/builddir/test 162: Environment variables: 162: BABEL_DATADIR=/<>/data 162: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 162: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y5a_47m.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y5b_47p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y5c_47v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y5d_mt6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y5e_47t.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y5g_47u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y5h_519.sdf 161/229 Test #162: test_tetraplanar_1 ............... Passed 0.01 sec test 163 Start 163: test_uniqueid_1 163: Test command: /<>/builddir/bin/test_runner "uniqueidtest" "1" 163: Working Directory: /<>/builddir/test 163: Environment variables: 163: BABEL_DATADIR=/<>/data 163: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 163: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y5k_489.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y5m_47y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y5n_487.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y5p_483.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y62_48e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y63_48o.sdf 162/229 Test #163: test_uniqueid_1 .................. Passed 0.01 sec test 164 Start 164: test_uniqueid_2 164: Test command: /<>/builddir/bin/test_runner "uniqueidtest" "2" 164: Working Directory: /<>/builddir/test 164: Environment variables: 164: BABEL_DATADIR=/<>/data 164: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 164: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y64_48c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y67_rc5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y6d_48u.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y6m_48q.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y6p_r77.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y6q_omr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y6r_rf7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y6s_48s.sdf 163/229 Test #164: test_uniqueid_2 .................. Passed 0.01 sec test 165 Start 165: test_maereader_1 165: Test command: /<>/builddir/bin/test_runner "maereadertest" "1" 165: Working Directory: /<>/builddir/test 165: Environment variables: 165: BABEL_DATADIR=/<>/data 165: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 165: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4y71_48w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y72_lz9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y73_xpy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y79_4o6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y7a_987.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y7f_48x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y7g_upg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y7u_491.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y83_49b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y85_499.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y86_49d.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y86_49e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y8d_49j.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y8x_4gr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y8y_4d5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y8z_4ce.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y93_746.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y9b_mks.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y9e_mkt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4y9g_mku.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ya8_49w.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yab_4cn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yad_4a7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yat_4a8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yax_4ae.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yay_zd7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yb4_48y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ybj_4a9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ybm_4bj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ybs_4bk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ybt_4bv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yc0_5of.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yc8_4b7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yc9_4c1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ycm_7bs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ycn_7bl.sdf 164/229 Test #165: test_maereader_1 ................. Passed 0.05 sec test 166 Start 166: test_maereader_2 166: Test command: /<>/builddir/bin/test_runner "maereadertest" "2" 166: Working Directory: /<>/builddir/test 166: Environment variables: 166: BABEL_DATADIR=/<>/data 166: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 166: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4ycu_krs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ycy_4ao.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yd0_4ew.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yd3_4aq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yd5_4av.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yde_4c7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ydf_4b1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ydg_g3g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ydm_4aj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ydn_2wn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yef_4cq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yff_4cv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yfi_4cw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yh3_y80.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yh4_y81.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yhj_an2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yht_4ef.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yih_2o2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yil_4d3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yj2_4ed.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yjf_98b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yjg_4dd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yjh_96b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yjo_4df.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yjp_4dl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yjq_4dk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yjr_4dj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yjs_4dn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yjt_4dq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yju_4do.sdf 165/229 Test #166: test_maereader_2 ................. Passed 0.04 sec test 167 Start 167: test_aromatest_1 167: Test command: /<>/builddir/bin/test_runner "aromatest" "1" 167: Working Directory: /<>/builddir/test 167: Environment variables: 167: BABEL_DATADIR=/<>/data 167: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 167: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4yjv_4dt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yk0_98.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yk5_4dv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ykt_4eq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yl0_4dz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yl1_4u8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yl3_4u9.sdf 167: 167: # Testing aromaticity perception... 61: /<>/test/files/../pdb_ligands_sdf/4ylj_4e1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ylk_4e2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yll_4e3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ylu_r30.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ylw_52y.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yma_4e5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ymb_4e7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ymj_4ej.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yml_4f0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ymq_zbd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ynb_4eh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ync_4eg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ynd_4gq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yne_4ek.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ynk_yw2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yo4_4ft.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yo6_4gd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yo8_4ez.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yog_4f5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yoi_4f4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yoj_rfm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yp1_2ba.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yp8_4gf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ypd_dkg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yps_4f6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ypw_4fd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ypx_4fg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ypy_4f9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ypz_4fl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yq0_4fm.sdf 167: ok 1 167: ok 2 167: ok 3 167: ok 4 167: ok 5 167: ok 6 167: ok 7 167: ok 8 167: ok 9 167: ok 10 167: ok 11 167: ok 12 167: ok 13 167: ok 14 167: ok 15 167: ok 16 167: ok 17 167: ok 18 167: ok 19 167: ok 20 167: ok 21 167: ok 22 167: ok 23 167: ok 24 167: ok 25 167: ok 26 167: ok 27 167: ok 28 167: ok 29 167: ok 30 167: ok 31 167: ok 32 167: ok 33 167: ok 34 167: ok 35 167: ok 36 167: ok 37 167: ok 38 167: ok 39 167: ok 40 167: ok 41 167: ok 42 167: ok 43 167: ok 44 167: ok 45 167: ok 46 167: ok 47 167: ok 48 167: ok 49 167: ok 50 167: ok 51 167: ok 52 167: ok 53 167: ok 54 167: ok 55 167: ok 56 167: ok 57 167: ok 58 167: ok 59 167: ok 60 167: ok 61 167: ok 62 167: ok 63 167: ok 64 167: ok 65 167: ok 66 167: ok 67 167: ok 68 167: ok 69 167: ok 70 167: ok 71 167: ok 72 167: ok 73 167: ok 74 167: ok 75 167: ok 76 167: ok 77 167: ok 78 167: ok 79 167: ok 80 167: ok 81 167: ok 82 167: ok 83 167: ok 84 167: ok 85 167: ok 86 167: ok 87 167: ok 88 167: ok 89 167: ok 90 167: ok 91 167: ok 92 167: ok 93 167: ok 94 167: ok 95 167: ok 96 167: ok 97 167: ok 98 167: ok 99 167: ok 100 167: ok 101 167: ok 102 167: ok 103 167: ok 104 167: ok 105 167: ok 106 167: ok 107 167: ok 108 167: ok 109 167: ok 110 167: ok 111 167: ok 112 167: ok 113 167: ok 114 167: ok 115 167: ok 116 167: ok 117 167: ok 118 167: ok 119 167: ok 120 167: ok 121 167: ok 122 167: ok 123 167: ok 124 167: ok 125 167: ok 126 167: ok 127 167: ok 128 167: ok 129 167: ok 130 167: ok 131 167: ok 132 167: ok 133 167: ok 134 167: ok 135 167: ok 136 167: ok 137 167: ok 138 167: ok 139 167: ok 140 167: ok 141 167: ok 142 167: ok 143 167: ok 144 167: ok 145 167: ok 146 167: ok 147 167: ok 148 167: ok 149 167: ok 150 167: ok 151 167: ok 152 167: ok 153 167: ok 154 167: ok 155 167: ok 156 167: ok 157 167: ok 158 167: ok 159 167: ok 160 167: ok 161 167: ok 162 167: ok 163 167: ok 164 167: ok 165 167: ok 166 167: ok 167 167: ok 168 167: ok 169 167: ok 170 167: ok 171 167: ok 172 167: ok 173 167: ok 174 167: ok 175 167: ok 176 167: ok 177 167: ok 178 167: ok 179 167: ok 180 167: ok 181 167: ok 182 167: ok 183 167: ok 184 167: ok 185 167: ok 186 167: ok 187 167: ok 188 167: ok 189 167: ok 190 167: ok 191 167: ok 192 167: ok 193 167: ok 194 167: ok 195 167: ok 196 167: ok 197 167: ok 198 167: ok 199 167: ok 200 167: ok 201 167: ok 202 167: ok 203 167: ok 204 167: ok 205 167: ok 206 167: ok 207 167: ok 208 167: ok 209 167: ok 210 167: ok 211 167: ok 212 167: ok 213 167: ok 214 167: ok 215 167: ok 216 167: ok 217 167: ok 218 167: ok 219 167: ok 220 167: ok 221 167: ok 222 167: ok 223 167: ok 224 167: ok 225 167: ok 226 167: ok 227 167: ok 228 167: ok 229 167: ok 230 167: ok 231 167: ok 232 167: ok 233 167: ok 234 167: ok 235 167: ok 236 167: ok 237 167: ok 238 167: ok 239 167: ok 240 167: ok 241 167: ok 242 167: ok 243 167: ok 244 167: ok 245 167: ok 246 167: ok 247 167: ok 248 167: ok 249 167: ok 250 167: ok 251 167: ok 252 167: ok 253 167: ok 254 167: ok 255 167: ok 256 167: ok 257 167: ok 258 167: ok 259 167: ok 260 167: ok 261 167: ok 262 167: ok 263 167: ok 264 167: ok 265 167: ok 266 167: ok 267 167: ok 268 167: ok 269 167: ok 270 167: ok 271 167: ok 272 167: ok 273 167: ok 274 167: ok 275 167: ok 276 167: ok 277 167: ok 278 167: ok 279 167: ok 280 167: ok 281 167: ok 282 167: ok 283 167: ok 284 167: ok 285 167: ok 286 167: ok 287 167: ok 288 167: ok 289 167: ok 290 167: ok 291 167: ok 292 167: ok 293 167: ok 294 167: ok 295 167: ok 296 167: ok 297 167: ok 298 167: ok 299 167: ok 300 167: ok 301 167: ok 302 167: ok 303 167: ok 304 167: ok 305 167: ok 306 167: ok 307 167: ok 308 167: ok 309 167: ok 310 167: ok 311 167: ok 312 167: ok 313 167: ok 314 167: ok 315 167: ok 316 167: ok 317 167: ok 318 167: ok 319 167: ok 320 167: ok 321 167: ok 322 167: ok 323 167: ok 324 167: ok 325 167: ok 326 167: ok 327 167: ok 328 167: ok 329 167: ok 330 167: ok 331 167: ok 332 167: ok 333 167: ok 334 167: ok 335 167: ok 336 167: ok 337 167: ok 338 167: ok 339 167: ok 340 167: ok 341 167: ok 342 167: ok 343 167: ok 344 167: ok 345 167: ok 346 167: ok 347 167: ok 348 167: ok 349 167: ok 350 167: ok 351 167: ok 352 167: ok 353 167: ok 354 167: ok 355 167: ok 356 167: ok 357 167: ok 358 167: ok 359 167: ok 360 167: ok 361 167: ok 362 167: ok 363 167: ok 364 167: ok 365 167: ok 366 167: ok 367 167: ok 368 167: ok 369 167: ok 370 167: ok 371 167: ok 372 167: ok 373 167: ok 374 167: ok 375 167: ok 376 167: ok 377 167: ok 378 167: ok 379 167: ok 380 167: ok 381 167: ok 382 167: ok 383 167: ok 384 167: ok 385 167: ok 386 167: ok 387 167: ok 388 167: ok 389 167: ok 390 167: ok 391 167: ok 392 167: ok 393 167: ok 394 167: ok 395 167: ok 396 167: ok 397 167: ok 398 167: ok 399 167: ok 400 167: ok 401 167: ok 402 167: ok 403 167: ok 404 167: ok 405 167: ok 406 167: ok 407 167: ok 408 167: ok 409 167: ok 410 167: ok 411 167: ok 412 167: ok 413 167: ok 414 167: ok 415 167: ok 416 167: ok 417 167: ok 418 167: ok 419 167: ok 420 167: ok 421 167: ok 422 167: ok 423 167: ok 424 167: ok 425 167: ok 426 167: ok 427 167: ok 428 167: ok 429 167: ok 430 167: ok 431 167: ok 432 167: ok 433 167: ok 434 167: ok 435 167: ok 436 167: ok 437 167: ok 438 167: ok 439 167: ok 440 167: ok 441 167: ok 442 167: ok 443 167: ok 444 167: ok 445 167: ok 446 167: ok 447 167: ok 448 167: ok 449 167: ok 450 167: ok 451 167: ok 452 167: ok 453 167: ok 454 167: ok 455 167: ok 456 167: ok 457 167: ok 458 167: ok 459 167: ok 460 167: ok 461 167: ok 462 167: ok 463 167: ok 464 167: ok 465 167: ok 466 167: ok 467 167: ok 468 167: ok 469 167: ok 470 167: ok 471 167: ok 472 167: ok 473 167: ok 474 167: ok 475 167: ok 476 167: ok 477 167: ok 478 167: ok 479 167: ok 480 167: ok 481 167: ok 482 167: ok 483 167: ok 484 167: ok 485 167: ok 486 167: ok 487 167: ok 488 167: ok 489 167: ok 490 167: ok 491 167: ok 492 167: ok 493 167: ok 494 167: ok 495 167: ok 496 167: ok 497 167: ok 498 167: ok 499 167: ok 500 167: ok 501 167: ok 502 167: ok 503 167: ok 504 167: ok 505 167: ok 506 167: ok 507 167: ok 508 167: ok 509 167: ok 510 167: ok 511 167: ok 512 167: ok 513 167: ok 514 167: ok 515 167: ok 516 167: ok 517 167: ok 518 167: ok 519 167: ok 520 167: ok 521 167: ok 522 167: ok 523 167: ok 524 167: ok 525 167: ok 526 167: ok 527 167: ok 528 167: ok 529 167: ok 530 167: ok 531 167: ok 532 167: ok 533 167: ok 534 167: ok 535 167: ok 536 167: ok 537 167: ok 538 167: ok 539 167: ok 540 167: ok 541 167: ok 542 167: ok 543 167: ok 544 167: ok 545 167: ok 546 167: ok 547 167: ok 548 167: ok 549 167: ok 550 167: ok 551 167: ok 552 167: ok 553 167: ok 554 167: ok 555 167: ok 556 167: ok 557 167: ok 558 167: ok 559 167: ok 560 167: ok 561 167: ok 562 167: ok 563 167: ok 564 167: ok 565 167: ok 566 167: ok 567 167: ok 568 167: ok 569 167: ok 570 167: ok 571 167: ok 572 167: ok 573 167: ok 574 167: ok 575 167: ok 576 167: ok 577 167: ok 578 167: ok 579 167: ok 580 167: ok 581 167: ok 582 167: ok 583 167: ok 584 167: ok 585 167: ok 586 167: ok 587 167: ok 588 167: ok 589 167: ok 590 167: ok 591 167: ok 592 167: ok 593 167: ok 594 167: ok 595 167: ok 596 167: ok 597 167: ok 598 167: ok 599 167: ok 600 167: ok 601 167: ok 602 167: ok 603 167: ok 604 167: ok 605 167: ok 606 167: ok 607 167: ok 608 167: ok 609 167: ok 610 167: ok 611 167: ok 612 167: ok 613 167: ok 614 167: ok 615 167: ok 616 167: ok 617 167: ok 618 167: ok 619 167: ok 620 167: ok 621 167: ok 622 167: ok 623 167: ok 624 167: ok 625 167: ok 626 167: ok 627 167: ok 628 167: ok 629 167: ok 630 167: ok 631 167: ok 632 167: ok 633 167: ok 634 167: ok 635 167: ok 636 167: ok 637 167: ok 638 167: ok 639 167: ok 640 167: ok 641 167: ok 642 167: ok 643 167: ok 644 167: ok 645 167: ok 646 167: ok 647 167: ok 648 167: ok 649 167: ok 650 167: ok 651 167: ok 652 167: ok 653 167: ok 654 167: ok 655 167: ok 656 167: ok 657 167: ok 658 167: ok 659 167: ok 660 167: ok 661 167: ok 662 167: ok 663 167: ok 664 167: ok 665 167: ok 666 167: ok 667 167: ok 668 167: ok 669 167: ok 670 167: ok 671 167: ok 672 167: ok 673 167: ok 674 167: ok 675 167: ok 676 167: ok 677 167: ok 678 167: ok 679 167: ok 680 167: ok 681 167: ok 682 167: ok 683 167: ok 684 167: ok 685 167: ok 686 167: ok 687 167: ok 688 167: ok 689 167: ok 690 167: ok 691 167: ok 692 167: ok 693 167: ok 694 167: ok 695 167: ok 696 167: ok 697 167: ok 698 167: ok 699 167: ok 700 167: ok 701 167: ok 702 167: ok 703 167: ok 704 167: ok 705 167: ok 706 167: ok 707 167: ok 708 167: ok 709 167: ok 710 61: /<>/test/files/../pdb_ligands_sdf/4yq1_4fn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yq2_efy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yq3_4g1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yq4_4g3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yq5_4g0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yq6_4fx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yq7_4g4.sdf 166/229 Test #167: test_aromatest_1 ................. Passed 0.04 sec test 168 Start 168: test_atom_1 168: Test command: /<>/builddir/bin/test_runner "atom" "1" 168: Working Directory: /<>/builddir/test 168: Environment variables: 168: BABEL_DATADIR=/<>/data 168: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 168: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4yq8_4fv.sdf 168: # Unit tests for OBAtom 167/229 Test #168: test_atom_1 ...................... Passed 0.00 sec test 169 Start 169: test_atom_2 169: Test command: /<>/builddir/bin/test_runner "atom" "2" 169: Working Directory: /<>/builddir/test 169: Environment variables: 169: BABEL_DATADIR=/<>/data 169: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 169: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4yq9_4go.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqa_4gn.sdf 169: # Unit tests for OBAtom 169: 0 169: 4294967295 169: ok 3 168/229 Test #169: test_atom_2 ...................... Passed 0.00 sec test 170 Start 170: test_atom_3 170: Test command: /<>/builddir/bin/test_runner "atom" "3" 170: Working Directory: /<>/builddir/test 170: Environment variables: 170: BABEL_DATADIR=/<>/data 170: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 170: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4yqb_4gm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqc_efw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqd_4gz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqg_4gy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqh_4f7.sdf 170: # Unit tests for OBAtom 170: 0 170: 255 170: 200 170: 44 170: ok 4 169/229 Test #170: test_atom_3 ...................... Passed 0.01 sec test 171 Start 171: test_atom_4 171: Test command: /<>/builddir/bin/test_runner "atom" "4" 171: Working Directory: /<>/builddir/test 171: Environment variables: 171: BABEL_DATADIR=/<>/data 171: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 171: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4yqi_4gx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqj_4gt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqk_4gs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yql_4h4.sdf 171: # Unit tests for OBAtom 171: ok 5 171: ok 6 61: /<>/test/files/../pdb_ligands_sdf/4yqn_4h3.sdf 170/229 Test #171: test_atom_4 ...................... Passed 0.01 sec test 172 Start 172: test_bond_1 172: Test command: /<>/builddir/bin/test_runner "bond" "1" 172: Working Directory: /<>/builddir/test 172: Environment variables: 172: BABEL_DATADIR=/<>/data 172: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 172: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4yqo_4h1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqp_4h6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqq_4h7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqr_4hq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqs_4h9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yqt_4h8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yr7_a1b.sdf 172: # Unit tests for OBBond 172: ok 3 171/229 Test #172: test_bond_1 ...................... Passed 0.01 sec test 173 Start 173: test_cansmi_1 173: Test command: /<>/builddir/bin/test_runner "cansmi" "1" 173: Working Directory: /<>/builddir/test 173: Environment variables: 173: BABEL_DATADIR=/<>/data 173: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 173: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/4yrz_a2b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ys1_4g7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ys7_4gk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yt6_4jy.sdf 173: 61: /<>/test/files/../pdb_ligands_sdf/4yt7_4k1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ytc_4hw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ytf_4hz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yth_467.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yti_vjk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ytq_tgd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yts_tgs.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ytt_pud.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ytu_ler.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yu2_4h5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yur_4j7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yv5_pe4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yv5_svr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yvc_4kh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yve_4kk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yvf_xfa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yvx_gmr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yw6_g0p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yw7_4j0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yw9_1wd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ywa_4j9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ywb_oxd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yyl_4kn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yyz_4jx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yz7_9ar.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yz9_4k7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yzm_4k4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yzn_4k5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4yzu_4k6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z02_4k8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z0k_4ln.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z0l_4la.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z1e_df5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z1f_h71.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z1h_4kp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z1k_4kb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z1n_4kd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z1q_558.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z22_4kg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z2b_4lc.sdf 173: # Testing Canonical SMILES Generation ... 173: ok 1 # number of heavy atoms match 173: ok 2 # number of heavy atoms match 173: ok 3 # number of heavy atoms match 173: ok 4 # number of heavy atoms match 173: ok 5 # number of heavy atoms match 173: ok 6 # number of heavy atoms match 173: ok 7 # number of heavy atoms match 173: ok 8 # number of heavy atoms match 173: ok 9 # number of heavy atoms match 173: ok 10 # number of heavy atoms match 173: ok 11 # number of heavy atoms match 173: ok 12 # number of heavy atoms match 173: ok 13 # number of heavy atoms match 173: ok 14 # number of heavy atoms match 173: ok 15 # number of heavy atoms match 173: ok 16 # number of heavy atoms match 173: ok 17 # number of heavy atoms match 173: ok 18 # number of heavy atoms match 173: ok 19 # number of heavy atoms match 173: ok 20 # number of heavy atoms match 173: ok 21 # number of heavy atoms match 173: ok 22 # number of heavy atoms match 173: ok 23 # number of heavy atoms match 173: ok 24 # number of heavy atoms match 173: ok 25 # number of heavy atoms match 173: ok 26 # number of heavy atoms match 173: ok 27 # number of heavy atoms match 173: ok 28 # number of heavy atoms match 173: ok 29 # number of heavy atoms match 173: ok 30 # number of heavy atoms match 173: ok 31 # number of heavy atoms match 173: ok 32 # number of heavy atoms match 173: ok 33 # number of heavy atoms match 173: ok 34 # number of heavy atoms match 173: ok 35 # number of heavy atoms match 173: ok 36 # number of heavy atoms match 173: ok 37 # number of heavy atoms match 173: ok 38 # number of heavy atoms match 173: ok 39 # number of heavy atoms match 173: ok 40 # number of heavy atoms match 173: ok 41 # number of heavy atoms match 173: ok 42 # number of heavy atoms match 173: ok 43 # number of heavy atoms match 173: ok 44 # number of heavy atoms match 173: ok 45 # number of heavy atoms match 173: ok 46 # number of heavy atoms match 173: ok 47 # number of heavy atoms match 173: ok 48 # number of heavy atoms match 173: ok 49 # number of heavy atoms match 173: ok 50 # number of heavy atoms match 173: ok 51 # number of heavy atoms match 173: ok 52 # number of heavy atoms match 173: ok 53 # number of heavy atoms match 173: ok 54 # number of heavy atoms match 173: ok 55 # number of heavy atoms match 173: ok 56 # number of heavy atoms match 173: ok 57 # number of heavy atoms match 173: ok 58 # number of heavy atoms match 173: ok 59 # number of heavy atoms match 173: ok 60 # number of heavy atoms match 173: ok 61 # number of heavy atoms match 173: ok 62 # number of heavy atoms match 173: ok 63 # number of heavy atoms match 173: ok 64 # number of heavy atoms match 173: ok 65 # number of heavy atoms match 173: ok 66 # number of heavy atoms match 173: ok 67 # number of heavy atoms match 173: ok 68 # number of heavy atoms match 173: ok 69 # number of heavy atoms match 173: ok 70 # number of heavy atoms match 173: ok 71 # number of heavy atoms match 173: ok 72 # number of heavy atoms match 173: ok 73 # number of heavy atoms match 173: ok 74 # number of heavy atoms match 173: ok 75 # number of heavy atoms match 173: ok 76 # number of heavy atoms match 173: ok 77 # number of heavy atoms match 173: ok 78 # number of heavy atoms match 173: ok 79 # number of heavy atoms match 173: ok 80 # number of heavy atoms match 173: ok 81 # number of heavy atoms match 173: ok 82 # number of heavy atoms match 173: ok 83 # number of heavy atoms match 173: ok 84 # number of heavy atoms match 173: ok 85 # number of heavy atoms match 173: ok 86 # number of heavy atoms match 173: ok 87 # number of heavy atoms match 173: ok 88 # number of heavy atoms match 173: ok 89 # number of heavy atoms match 173: ok 90 # number of heavy atoms match 173: ok 91 # number of heavy atoms match 173: ok 92 # number of heavy atoms match 173: ok 93 # number of heavy atoms match 173: ok 94 # number of heavy atoms match 173: ok 95 # number of heavy atoms match 173: ok 96 # number of heavy atoms match 173: ok 97 # number of heavy atoms match 173: ok 98 # number of heavy atoms match 173: ok 99 # number of heavy atoms match 173: ok 100 # number of heavy atoms match 173: ok 101 # number of heavy atoms match 173: ok 102 # number of heavy atoms match 173: ok 103 # number of heavy atoms match 173: ok 104 # number of heavy atoms match 173: ok 105 # number of heavy atoms match 173: ok 106 # number of heavy atoms match 173: ok 107 # number of heavy atoms match 173: ok 108 # number of heavy atoms match 173: ok 109 # number of heavy atoms match 173: ok 110 # number of heavy atoms match 173: ok 111 # number of heavy atoms match 173: ok 112 # number of heavy atoms match 61: /<>/test/files/../pdb_ligands_sdf/4z2g_m6v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z2h_m6a.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z2i_m6b.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z2j_m6g.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z2k_m6e.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z2l_m6f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z34_on7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z35_on9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z36_on3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z3k_4kl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z3v_4l6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z55_4lo.sdf 173: ok 113 # number of heavy atoms match 173: ok 114 # number of heavy atoms match 173: ok 115 # number of heavy atoms match 173: ok 116 # number of heavy atoms match 173: ok 117 # number of heavy atoms match 173: ok 118 # number of heavy atoms match 173: ok 119 # number of heavy atoms match 173: ok 120 # number of heavy atoms match 173: ok 121 # number of heavy atoms match 173: ok 122 # number of heavy atoms match 173: ok 123 # number of heavy atoms match 173: ok 124 # number of heavy atoms match 173: ok 125 # number of heavy atoms match 173: ok 126 # number of heavy atoms match 173: ok 127 # number of heavy atoms match 173: ok 128 # number of heavy atoms match 173: ok 129 # number of heavy atoms match 173: ok 130 # number of heavy atoms match 173: ok 131 # number of heavy atoms match 173: ok 132 # number of heavy atoms match 173: ok 133 # number of heavy atoms match 173: ok 134 # number of heavy atoms match 173: ok 135 # number of heavy atoms match 173: ok 136 # number of heavy atoms match 173: ok 137 # number of heavy atoms match 173: ok 138 # number of heavy atoms match 173: ok 139 # number of heavy atoms match 173: ok 140 # number of heavy atoms match 173: ok 141 # number of heavy atoms match 173: ok 142 # number of heavy atoms match 173: ok 143 # number of heavy atoms match 173: ok 144 # number of heavy atoms match 173: ok 145 # number of heavy atoms match 173: ok 146 # number of heavy atoms match 173: ok 147 # number of heavy atoms match 173: ok 148 # number of heavy atoms match 173: ok 149 # number of heavy atoms match 173: ok 150 # number of heavy atoms match 173: ok 151 # number of heavy atoms match 173: ok 152 # number of heavy atoms match 173: ok 153 # number of heavy atoms match 173: ok 154 # number of heavy atoms match 173: ok 155 # number of heavy atoms match 173: ok 156 # number of heavy atoms match 173: ok 157 # number of heavy atoms match 173: ok 158 # number of heavy atoms match 173: ok 159 # number of heavy atoms match 173: ok 160 # number of heavy atoms match 173: ok 161 # number of heavy atoms match 173: ok 162 # number of heavy atoms match 173: ok 163 # number of heavy atoms match 173: ok 164 # number of heavy atoms match 173: ok 165 # number of heavy atoms match 173: ok 166 # number of heavy atoms match 173: ok 167 # number of heavy atoms match 173: ok 168 # number of heavy atoms match 173: ok 169 # number of heavy atoms match 173: ok 170 # number of heavy atoms match 173: ok 171 # number of heavy atoms match 173: ok 172 # number of heavy atoms match 173: ok 173 # number of heavy atoms match 173: ok 174 # number of heavy atoms match 173: ok 175 # number of heavy atoms match 173: ok 176 # number of heavy atoms match 173: ok 177 # number of heavy atoms match 173: ok 178 # number of heavy atoms match 173: ok 179 # number of heavy atoms match 173: ok 180 # number of heavy atoms match 173: ok 181 # number of heavy atoms match 173: ok 182 # number of heavy atoms match 173: ok 183 # number of heavy atoms match 173: ok 184 # number of heavy atoms match 173: ok 185 # number of heavy atoms match 173: ok 186 # number of heavy atoms match 173: ok 187 # number of heavy atoms match 173: ok 188 # number of heavy atoms match 173: ok 189 # number of heavy atoms match 173: ok 190 # number of heavy atoms match 173: ok 191 # number of heavy atoms match 173: ok 192 # number of heavy atoms match 173: ok 193 # number of heavy atoms match 173: ok 194 # number of heavy atoms match 173: ok 195 # number of heavy atoms match 173: ok 196 # number of heavy atoms match 173: ok 197 # number of heavy atoms match 173: ok 198 # number of heavy atoms match 173: ok 199 # number of heavy atoms match 173: ok 200 # number of heavy atoms match 173: ok 201 # number of heavy atoms match 173: ok 202 # number of heavy atoms match 173: ok 203 # number of heavy atoms match 173: ok 204 # number of heavy atoms match 173: ok 205 # number of heavy atoms match 173: ok 206 # number of heavy atoms match 173: ok 207 # number of heavy atoms match 173: ok 208 # number of heavy atoms match 173: ok 209 # number of heavy atoms match 173: ok 210 # number of heavy atoms match 173: ok 211 # number of heavy atoms match 173: ok 212 # number of heavy atoms match 173: ok 213 # number of heavy atoms match 173: ok 214 # number of heavy atoms match 173: ok 215 # number of heavy atoms match 173: ok 216 # number of heavy atoms match 173: ok 217 # number of heavy atoms match 173: ok 218 # number of heavy atoms match 173: ok 219 # number of heavy atoms match 173: ok 220 # number of heavy atoms match 173: ok 221 # number of heavy atoms match 173: ok 222 # number of heavy atoms match 173: ok 223 # number of heavy atoms match 61: /<>/test/files/../pdb_ligands_sdf/4z6h_4l2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z6i_4l3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z7h_4l5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z7m_4l9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z8d_4lb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z93_4ld.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z9a_pms.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z9b_b85.sdf 61: /<>/test/files/../pdb_ligands_sdf/4z9l_880.sdf 61: /<>/test/files/../pdb_ligands_sdf/4za7_4lv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4za7_fzz.sdf 173: ok 224 # number of heavy atoms match 173: ok 225 # number of heavy atoms match 173: ok 226 # number of heavy atoms match 173: ok 227 # number of heavy atoms match 173: ok 228 # number of heavy atoms match 173: ok 229 # number of heavy atoms match 173: ok 230 # number of heavy atoms match 173: ok 231 # number of heavy atoms match 173: ok 232 # number of heavy atoms match 173: ok 233 # number of heavy atoms match 173: ok 234 # number of heavy atoms match 173: ok 235 # number of heavy atoms match 173: ok 236 # number of heavy atoms match 173: ok 237 # number of heavy atoms match 173: ok 238 # number of heavy atoms match 173: ok 239 # number of heavy atoms match 173: ok 240 # number of heavy atoms match 173: ok 241 # number of heavy atoms match 173: ok 242 # number of heavy atoms match 173: ok 243 # number of heavy atoms match 173: ok 244 # number of heavy atoms match 173: ok 245 # number of heavy atoms match 173: ok 246 # number of heavy atoms match 173: ok 247 # number of heavy atoms match 173: ok 248 # number of heavy atoms match 173: ok 249 # number of heavy atoms match 173: ok 250 # number of heavy atoms match 173: ok 251 # number of heavy atoms match 173: ok 252 # number of heavy atoms match 173: ok 253 # number of heavy atoms match 173: ok 254 # number of heavy atoms match 173: ok 255 # number of heavy atoms match 173: ok 256 # number of heavy atoms match 173: ok 257 # number of heavy atoms match 173: ok 258 # number of heavy atoms match 173: ok 259 # number of heavy atoms match 173: ok 260 # number of heavy atoms match 173: ok 261 # number of heavy atoms match 173: ok 262 # number of heavy atoms match 173: ok 263 # number of heavy atoms match 173: ok 264 # number of heavy atoms match 173: ok 265 # number of heavy atoms match 173: ok 266 # number of heavy atoms match 173: ok 267 # number of heavy atoms match 173: ok 268 # number of heavy atoms match 173: ok 269 # number of heavy atoms match 173: ok 270 # number of heavy atoms match 173: ok 271 # number of heavy atoms match 173: ok 272 # number of heavy atoms match 173: ok 273 # number of heavy atoms match 173: ok 274 # number of heavy atoms match 173: ok 275 # number of heavy atoms match 173: ok 276 # number of heavy atoms match 173: ok 277 # number of heavy atoms match 173: ok 278 # number of heavy atoms match 173: ok 279 # number of heavy atoms match 173: ok 280 # number of heavy atoms match 173: ok 281 # number of heavy atoms match 173: ok 282 # number of heavy atoms match 173: ok 283 # number of heavy atoms match 173: ok 284 # number of heavy atoms match 173: ok 285 # number of heavy atoms match 173: ok 286 # number of heavy atoms match 173: ok 287 # number of heavy atoms match 173: ok 288 # number of heavy atoms match 173: ok 289 # number of heavy atoms match 173: ok 290 # number of heavy atoms match 173: ok 291 # number of heavy atoms match 173: ok 292 # number of heavy atoms match 173: ok 293 # number of heavy atoms match 173: ok 294 # number of heavy atoms match 173: ok 295 # number of heavy atoms match 173: ok 296 # number of heavy atoms match 173: ok 297 # number of heavy atoms match 173: ok 298 # number of heavy atoms match 173: ok 299 # number of heavy atoms match 173: ok 300 # number of heavy atoms match 173: ok 301 # number of heavy atoms match 173: ok 302 # number of heavy atoms match 173: ok 303 # number of heavy atoms match 173: ok 304 # number of heavy atoms match 173: ok 305 # number of heavy atoms match 173: ok 306 # number of heavy atoms match 173: ok 307 # number of heavy atoms match 173: ok 308 # number of heavy atoms match 173: ok 309 # number of heavy atoms match 173: ok 310 # number of heavy atoms match 173: ok 311 # number of heavy atoms match 173: ok 312 # number of heavy atoms match 173: ok 313 # number of heavy atoms match 173: ok 314 # number of heavy atoms match 173: ok 315 # number of heavy atoms match 173: ok 316 # number of heavy atoms match 173: ok 317 # number of heavy atoms match 173: ok 318 # number of heavy atoms match 173: ok 319 # number of heavy atoms match 173: ok 320 # number of heavy atoms match 173: ok 321 # number of heavy atoms match 173: ok 322 # number of heavy atoms match 173: ok 323 # number of heavy atoms match 173: ok 324 # number of heavy atoms match 173: ok 325 # number of heavy atoms match 173: ok 326 # number of heavy atoms match 173: ok 327 # number of heavy atoms match 173: ok 328 # number of heavy atoms match 173: ok 329 # number of heavy atoms match 173: ok 330 # number of heavy atoms match 173: ok 331 # number of heavy atoms match 173: ok 332 # number of heavy atoms match 173: ok 333 # number of heavy atoms match 61: /<>/test/files/../pdb_ligands_sdf/4za8_f5c.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zaa_4m4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zab_4lw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zae_4m1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zaf_4lr.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zau_yy3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zav_4ls.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zbc_glc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zbf_4m7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zbi_4m6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zcw_4ng.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ze0_vor.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ze1_x2n.sdf 173: ok 334 # number of heavy atoms match 173: ok 335 # number of heavy atoms match 173: ok 336 # number of heavy atoms match 173: ok 337 # number of heavy atoms match 173: ok 338 # number of heavy atoms match 173: ok 339 # number of heavy atoms match 173: ok 340 # number of heavy atoms match 173: ok 341 # number of heavy atoms match 173: ok 342 # number of heavy atoms match 173: ok 343 # number of heavy atoms match 173: ok 344 # number of heavy atoms match 173: ok 345 # number of heavy atoms match 173: ok 346 # number of heavy atoms match 173: ok 347 # number of heavy atoms match 173: ok 348 # number of heavy atoms match 173: ok 349 # number of heavy atoms match 173: ok 350 # number of heavy atoms match 173: ok 351 # number of heavy atoms match 173: ok 352 # number of heavy atoms match 173: ok 353 # number of heavy atoms match 173: ok 354 # number of heavy atoms match 173: ok 355 # number of heavy atoms match 173: ok 356 # number of heavy atoms match 173: ok 357 # number of heavy atoms match 173: ok 358 # number of heavy atoms match 173: ok 359 # number of heavy atoms match 173: ok 360 # number of heavy atoms match 173: ok 361 # number of heavy atoms match 173: ok 362 # number of heavy atoms match 173: ok 363 # number of heavy atoms match 173: ok 364 # number of heavy atoms match 173: ok 365 # number of heavy atoms match 173: ok 366 # number of heavy atoms match 173: ok 367 # number of heavy atoms match 173: ok 368 # number of heavy atoms match 173: ok 369 # number of heavy atoms match 173: ok 370 # number of heavy atoms match 173: ok 371 # number of heavy atoms match 173: ok 372 # number of heavy atoms match 173: ok 373 # number of heavy atoms match 173: ok 374 # number of heavy atoms match 173: ok 375 # number of heavy atoms match 173: ok 376 # number of heavy atoms match 173: ok 377 # number of heavy atoms match 173: ok 378 # number of heavy atoms match 173: ok 379 # number of heavy atoms match 173: ok 380 # number of heavy atoms match 173: ok 381 # number of heavy atoms match 173: ok 382 # number of heavy atoms match 173: ok 383 # number of heavy atoms match 173: ok 384 # number of heavy atoms match 173: ok 385 # number of heavy atoms match 173: ok 386 # number of heavy atoms match 173: ok 387 # number of heavy atoms match 173: ok 388 # number of heavy atoms match 173: ok 389 # number of heavy atoms match 173: ok 390 # number of heavy atoms match 173: ok 391 # number of heavy atoms match 173: ok 392 # number of heavy atoms match 173: ok 393 # number of heavy atoms match 173: ok 394 # number of heavy atoms match 173: ok 395 # number of heavy atoms match 173: ok 396 # number of heavy atoms match 173: ok 397 # number of heavy atoms match 173: ok 398 # number of heavy atoms match 173: ok 399 # number of heavy atoms match 173: ok 400 # number of heavy atoms match 173: ok 401 # number of heavy atoms match 173: ok 402 # number of heavy atoms match 173: ok 403 # number of heavy atoms match 173: ok 404 # number of heavy atoms match 173: ok 405 # number of heavy atoms match 173: ok 406 # number of heavy atoms match 173: ok 407 # number of heavy atoms match 173: ok 408 # number of heavy atoms match 173: ok 409 # number of heavy atoms match 173: ok 410 # number of heavy atoms match 173: ok 411 # number of heavy atoms match 173: ok 412 # number of heavy atoms match 173: ok 413 # number of heavy atoms match 173: ok 414 # number of heavy atoms match 173: ok 415 # number of heavy atoms match 173: ok 416 # number of heavy atoms match 173: ok 417 # number of heavy atoms match 173: ok 418 # number of heavy atoms match 173: ok 419 # number of heavy atoms match 173: ok 420 # number of heavy atoms match 173: ok 421 # number of heavy atoms match 173: ok 422 # number of heavy atoms match 173: ok 423 # number of heavy atoms match 173: ok 424 # number of heavy atoms match 173: ok 425 # number of heavy atoms match 173: ok 426 # number of heavy atoms match 173: ok 427 # number of heavy atoms match 173: ok 428 # number of heavy atoms match 173: ok 429 # number of heavy atoms match 173: ok 430 # number of heavy atoms match 173: ok 431 # number of heavy atoms match 173: ok 432 # number of heavy atoms match 173: ok 433 # number of heavy atoms match 173: ok 434 # number of heavy atoms match 173: ok 435 # number of heavy atoms match 173: ok 436 # number of heavy atoms match 173: ok 437 # number of heavy atoms match 173: ok 438 # number of heavy atoms match 173: ok 439 # number of heavy atoms match 173: ok 440 # number of heavy atoms match 173: ok 441 # number of heavy atoms match 173: ok 442 # number of heavy atoms match 173: ok 443 # number of heavy atoms match 173: ok 444 # number of heavy atoms match 61: /<>/test/files/../pdb_ligands_sdf/4ze3_tpf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zea_imi.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zeg_052.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zfc_gcz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zfi_4nj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zfl_4nk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zg6_4ny.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zg7_4o0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zg7_nkn.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zg9_4o2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zga_4o3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zgk_4nx.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zh8_4o4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zha_4o5.sdf 173: ok 445 # number of heavy atoms match 173: ok 446 # number of heavy atoms match 173: ok 447 # number of heavy atoms match 173: ok 448 # number of heavy atoms match 173: ok 449 # number of heavy atoms match 173: ok 450 # number of heavy atoms match 173: ok 451 # number of heavy atoms match 173: ok 452 # number of heavy atoms match 173: ok 453 # number of heavy atoms match 173: ok 454 # number of heavy atoms match 173: ok 455 # number of heavy atoms match 173: ok 456 # number of heavy atoms match 173: ok 457 # number of heavy atoms match 173: ok 458 # number of heavy atoms match 173: ok 459 # number of heavy atoms match 173: ok 460 # number of heavy atoms match 173: ok 461 # number of heavy atoms match 173: ok 462 # number of heavy atoms match 173: ok 463 # number of heavy atoms match 173: ok 464 # number of heavy atoms match 173: ok 465 # number of heavy atoms match 173: ok 466 # number of heavy atoms match 173: ok 467 # number of heavy atoms match 173: ok 468 # number of heavy atoms match 173: ok 469 # number of heavy atoms match 173: ok 470 # number of heavy atoms match 173: ok 471 # number of heavy atoms match 173: ok 472 # number of heavy atoms match 173: ok 473 # number of heavy atoms match 173: ok 474 # number of heavy atoms match 173: ok 475 # number of heavy atoms match 173: ok 476 # number of heavy atoms match 173: ok 477 # number of heavy atoms match 173: ok 478 # number of heavy atoms match 173: ok 479 # number of heavy atoms match 173: ok 480 # number of heavy atoms match 173: ok 481 # number of heavy atoms match 173: ok 482 # number of heavy atoms match 173: ok 483 # number of heavy atoms match 173: ok 484 # number of heavy atoms match 173: ok 485 # number of heavy atoms match 173: ok 486 # number of heavy atoms match 173: ok 487 # number of heavy atoms match 173: ok 488 # number of heavy atoms match 173: ok 489 # number of heavy atoms match 173: ok 490 # number of heavy atoms match 173: ok 491 # number of heavy atoms match 173: ok 492 # number of heavy atoms match 173: ok 493 # number of heavy atoms match 173: ok 494 # number of heavy atoms match 173: ok 495 # number of heavy atoms match 173: ok 496 # number of heavy atoms match 173: ok 497 # number of heavy atoms match 173: ok 498 # number of heavy atoms match 173: ok 499 # number of heavy atoms match 173: ok 500 # number of heavy atoms match 173: ok 501 # number of heavy atoms match 173: ok 502 # number of heavy atoms match 173: ok 503 # number of heavy atoms match 173: ok 504 # number of heavy atoms match 173: ok 505 # number of heavy atoms match 173: ok 506 # number of heavy atoms match 173: ok 507 # number of heavy atoms match 173: ok 508 # number of heavy atoms match 173: ok 509 # number of heavy atoms match 173: ok 510 # number of heavy atoms match 173: ok 511 # number of heavy atoms match 173: ok 512 # number of heavy atoms match 173: ok 513 # number of heavy atoms match 173: ok 514 # number of heavy atoms match 173: ok 515 # number of heavy atoms match 173: ok 516 # number of heavy atoms match 173: ok 517 # number of heavy atoms match 173: ok 518 # number of heavy atoms match 173: ok 519 # number of heavy atoms match 173: ok 520 # number of heavy atoms match 173: ok 521 # number of heavy atoms match 173: ok 522 # number of heavy atoms match 173: ok 523 # number of heavy atoms match 173: ok 524 # number of heavy atoms match 173: ok 525 # number of heavy atoms match 173: ok 526 # number of heavy atoms match 173: ok 527 # number of heavy atoms match 173: ok 528 # number of heavy atoms match 173: ok 529 # number of heavy atoms match 173: ok 530 # number of heavy atoms match 173: ok 531 # number of heavy atoms match 173: ok 532 # number of heavy atoms match 173: ok 533 # number of heavy atoms match 173: ok 534 # number of heavy atoms match 173: ok 535 # number of heavy atoms match 173: ok 536 # number of heavy atoms match 173: ok 537 # number of heavy atoms match 173: ok 538 # number of heavy atoms match 173: ok 539 # number of heavy atoms match 173: ok 540 # number of heavy atoms match 173: ok 541 # number of heavy atoms match 173: ok 542 # number of heavy atoms match 173: ok 543 # number of heavy atoms match 173: ok 544 # number of heavy atoms match 173: ok 545 # number of heavy atoms match 173: ok 546 # number of heavy atoms match 173: ok 547 # number of heavy atoms match 173: ok 548 # number of heavy atoms match 173: ok 549 # number of heavy atoms match 173: ok 550 # number of heavy atoms match 173: ok 551 # number of heavy atoms match 173: ok 552 # number of heavy atoms match 173: ok 553 # number of heavy atoms match 173: ok 554 # number of heavy atoms match 173: ok 555 # number of heavy atoms match 61: /<>/test/files/../pdb_ligands_sdf/4zhc_tc2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhc_th.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhd_4oz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhd_4pu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhf_4ol.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhf_zcm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhg_am.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhk_a8v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhx_4o7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhx_c1v.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zhz_4p8.sdf 173: ok 556 # number of heavy atoms match 173: ok 557 # number of heavy atoms match 173: ok 558 # number of heavy atoms match 173: ok 559 # number of heavy atoms match 173: ok 560 # number of heavy atoms match 173: ok 561 # number of heavy atoms match 173: ok 562 # number of heavy atoms match 173: ok 563 # number of heavy atoms match 173: ok 564 # number of heavy atoms match 173: ok 565 # number of heavy atoms match 173: ok 566 # number of heavy atoms match 173: ok 567 # number of heavy atoms match 173: ok 568 # number of heavy atoms match 173: ok 569 # number of heavy atoms match 173: ok 570 # number of heavy atoms match 173: ok 571 # number of heavy atoms match 173: ok 572 # number of heavy atoms match 173: ok 573 # number of heavy atoms match 173: ok 574 # number of heavy atoms match 173: ok 575 # number of heavy atoms match 173: ok 576 # number of heavy atoms match 173: ok 577 # number of heavy atoms match 173: ok 578 # number of heavy atoms match 173: ok 579 # number of heavy atoms match 173: ok 580 # number of heavy atoms match 173: ok 581 # number of heavy atoms match 173: ok 582 # number of heavy atoms match 173: ok 583 # number of heavy atoms match 173: ok 584 # number of heavy atoms match 173: ok 585 # number of heavy atoms match 173: ok 586 # number of heavy atoms match 173: ok 587 # number of heavy atoms match 173: ok 588 # number of heavy atoms match 173: ok 589 # number of heavy atoms match 173: ok 590 # number of heavy atoms match 173: ok 591 # number of heavy atoms match 173: ok 592 # number of heavy atoms match 173: ok 593 # number of heavy atoms match 173: ok 594 # number of heavy atoms match 173: ok 595 # number of heavy atoms match 173: ok 596 # number of heavy atoms match 173: ok 597 # number of heavy atoms match 173: ok 598 # number of heavy atoms match 173: ok 599 # number of heavy atoms match 173: ok 600 # number of heavy atoms match 173: ok 601 # number of heavy atoms match 173: ok 602 # number of heavy atoms match 173: ok 603 # number of heavy atoms match 173: ok 604 # number of heavy atoms match 173: ok 605 # number of heavy atoms match 173: ok 606 # number of heavy atoms match 173: ok 607 # number of heavy atoms match 173: ok 608 # number of heavy atoms match 173: ok 609 # number of heavy atoms match 173: ok 610 # number of heavy atoms match 173: ok 611 # number of heavy atoms match 173: ok 612 # number of heavy atoms match 173: ok 613 # number of heavy atoms match 173: ok 614 # number of heavy atoms match 173: ok 615 # number of heavy atoms match 173: ok 616 # number of heavy atoms match 173: ok 617 # number of heavy atoms match 173: ok 618 # number of heavy atoms match 173: ok 619 # number of heavy atoms match 173: ok 620 # number of heavy atoms match 173: ok 621 # number of heavy atoms match 173: ok 622 # number of heavy atoms match 173: ok 623 # number of heavy atoms match 173: ok 624 # number of heavy atoms match 173: ok 625 # number of heavy atoms match 173: ok 626 # number of heavy atoms match 173: ok 627 # number of heavy atoms match 173: ok 628 # number of heavy atoms match 173: ok 629 # number of heavy atoms match 173: ok 630 # number of heavy atoms match 173: ok 631 # number of heavy atoms match 173: ok 632 # number of heavy atoms match 173: ok 633 # number of heavy atoms match 173: ok 634 # number of heavy atoms match 173: ok 635 # number of heavy atoms match 173: ok 636 # number of heavy atoms match 173: ok 637 # number of heavy atoms match 173: ok 638 # number of heavy atoms match 173: ok 639 # number of heavy atoms match 173: ok 640 # number of heavy atoms match 173: ok 641 # number of heavy atoms match 173: ok 642 # number of heavy atoms match 173: ok 643 # number of heavy atoms match 173: ok 644 # number of heavy atoms match 173: ok 645 # number of heavy atoms match 173: ok 646 # number of heavy atoms match 173: ok 647 # number of heavy atoms match 173: ok 648 # number of heavy atoms match 173: ok 649 # number of heavy atoms match 173: ok 650 # number of heavy atoms match 173: ok 651 # number of heavy atoms match 173: ok 652 # number of heavy atoms match 173: ok 653 # number of heavy atoms match 173: ok 654 # number of heavy atoms match 173: ok 655 # number of heavy atoms match 173: ok 656 # number of heavy atoms match 173: ok 657 # number of heavy atoms match 173: ok 658 # number of heavy atoms match 173: ok 659 # number of heavy atoms match 173: ok 660 # number of heavy atoms match 173: ok 661 # number of heavy atoms match 173: ok 662 # number of heavy atoms match 173: ok 663 # number of heavy atoms match 173: ok 664 # number of heavy atoms match 173: ok 665 # number of heavy atoms match 61: /<>/test/files/../pdb_ligands_sdf/4zi1_kb0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zi4_dvg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zij_sfq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zim_4ok.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zjc_4ot.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zjr_4p3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zjt_4p6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zjw_4p1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zk1_4p7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zk5_4p4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zk6_ntm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zkl_jb6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zl1_18x.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zls_g61.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zly_4ru.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zlz_4rv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zmg_4r5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zn9_obh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4znh_obc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zns_ofb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4znt_obb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4znu_4q9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4znv_4q7.sdf 61: /<>/test/files/../pdb_ligands_sdf/4znw_obm.sdf 173: ok 666 # number of heavy atoms match 173: ok 667 # number of heavy atoms match 173: ok 668 # number of heavy atoms match 173: ok 669 # number of heavy atoms match 173: ok 670 # number of heavy atoms match 173: ok 671 # number of heavy atoms match 173: ok 672 # number of heavy atoms match 173: ok 673 # number of heavy atoms match 173: ok 674 # number of heavy atoms match 173: ok 675 # number of heavy atoms match 173: ok 676 # number of heavy atoms match 173: ok 677 # number of heavy atoms match 173: ok 678 # number of heavy atoms match 173: ok 679 # number of heavy atoms match 173: ok 680 # number of heavy atoms match 173: ok 681 # number of heavy atoms match 173: ok 682 # number of heavy atoms match 173: ok 683 # number of heavy atoms match 173: ok 684 # number of heavy atoms match 173: ok 685 # number of heavy atoms match 173: ok 686 # number of heavy atoms match 173: ok 687 # number of heavy atoms match 173: ok 688 # number of heavy atoms match 173: ok 689 # number of heavy atoms match 173: ok 690 # number of heavy atoms match 173: ok 691 # number of heavy atoms match 173: ok 692 # number of heavy atoms match 173: ok 693 # number of heavy atoms match 173: ok 694 # number of heavy atoms match 173: ok 695 # number of heavy atoms match 173: ok 696 # number of heavy atoms match 173: ok 697 # number of heavy atoms match 173: ok 698 # number of heavy atoms match 173: ok 699 # number of heavy atoms match 173: ok 700 # number of heavy atoms match 173: ok 701 # number of heavy atoms match 173: ok 702 # number of heavy atoms match 173: ok 703 # number of heavy atoms match 173: ok 704 # number of heavy atoms match 173: ok 705 # number of heavy atoms match 173: ok 706 # number of heavy atoms match 173: ok 707 # number of heavy atoms match 173: ok 708 # number of heavy atoms match 173: ok 709 # number of heavy atoms match 173: ok 710 # number of heavy atoms match 173: ok 711 # number of heavy atoms match 173: ok 712 # number of heavy atoms match 173: ok 713 # number of heavy atoms match 173: ok 714 # number of heavy atoms match 173: ok 715 # number of heavy atoms match 173: ok 716 # number of heavy atoms match 173: ok 717 # number of heavy atoms match 173: ok 718 # number of heavy atoms match 173: ok 719 # number of heavy atoms match 173: ok 720 # number of heavy atoms match 173: ok 721 # number of heavy atoms match 173: ok 722 # number of heavy atoms match 173: ok 723 # number of heavy atoms match 173: ok 724 # number of heavy atoms match 173: ok 725 # number of heavy atoms match 173: ok 726 # number of heavy atoms match 173: ok 727 # number of heavy atoms match 173: ok 728 # number of heavy atoms match 173: ok 729 # number of heavy atoms match 173: ok 730 # number of heavy atoms match 173: ok 731 # number of heavy atoms match 173: ok 732 # number of heavy atoms match 173: ok 733 # number of heavy atoms match 173: ok 734 # number of heavy atoms match 173: ok 735 # number of heavy atoms match 173: ok 736 # number of heavy atoms match 173: ok 737 # number of heavy atoms match 173: ok 738 # number of heavy atoms match 173: ok 739 # number of heavy atoms match 173: ok 740 # number of heavy atoms match 173: ok 741 # number of heavy atoms match 173: ok 742 # number of heavy atoms match 173: ok 743 # number of heavy atoms match 173: ok 744 # number of heavy atoms match 173: ok 745 # number of heavy atoms match 173: ok 746 # number of heavy atoms match 173: ok 747 # number of heavy atoms match 173: ok 748 # number of heavy atoms match 173: ok 749 # number of heavy atoms match 173: ok 750 # number of heavy atoms match 173: ok 751 # number of heavy atoms match 173: ok 752 # number of heavy atoms match 173: ok 753 # number of heavy atoms match 173: ok 754 # number of heavy atoms match 173: ok 755 # number of heavy atoms match 173: ok 756 # number of heavy atoms match 173: ok 757 # number of heavy atoms match 173: ok 758 # number of heavy atoms match 173: ok 759 # number of heavy atoms match 173: ok 760 # number of heavy atoms match 173: ok 761 # number of heavy atoms match 173: ok 762 # number of heavy atoms match 173: ok 763 # number of heavy atoms match 173: ok 764 # number of heavy atoms match 173: ok 765 # number of heavy atoms match 173: ok 766 # number of heavy atoms match 173: ok 767 # number of heavy atoms match 173: ok 768 # number of heavy atoms match 173: ok 769 # number of heavy atoms match 173: ok 770 # number of heavy atoms match 173: ok 771 # number of heavy atoms match 173: ok 772 # number of heavy atoms match 173: ok 773 # number of heavy atoms match 173: ok 774 # number of heavy atoms match 173: ok 775 # number of heavy atoms match 173: ok 776 # number of heavy atoms match 61: /<>/test/files/../pdb_ligands_sdf/4zof_59l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zoj_61l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zok_62l.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zom_4q3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zon_4q1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zop_4q2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zp5_4qg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zpg_4qf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zql_4qh.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zqn_4qo.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zqo_q67.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zqp_kp3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zqt_4qp.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zr5_rdf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zr6_4qw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zru_ti9.sdf 173: ok 777 # number of heavy atoms match 173: ok 778 # number of heavy atoms match 173: ok 779 # number of heavy atoms match 173: ok 780 # number of heavy atoms match 173: ok 781 # number of heavy atoms match 173: ok 782 # number of heavy atoms match 173: ok 783 # number of heavy atoms match 173: ok 784 # number of heavy atoms match 173: ok 785 # number of heavy atoms match 173: ok 786 # number of heavy atoms match 173: ok 787 # number of heavy atoms match 173: ok 788 # number of heavy atoms match 173: ok 789 # number of heavy atoms match 173: ok 790 # number of heavy atoms match 173: ok 791 # number of heavy atoms match 173: ok 792 # number of heavy atoms match 173: ok 793 # number of heavy atoms match 173: ok 794 # number of heavy atoms match 173: ok 795 # number of heavy atoms match 173: ok 796 # number of heavy atoms match 173: ok 797 # number of heavy atoms match 173: ok 798 # number of heavy atoms match 173: ok 799 # number of heavy atoms match 173: ok 800 # number of heavy atoms match 173: ok 801 # number of heavy atoms match 173: ok 802 # number of heavy atoms match 173: ok 803 # number of heavy atoms match 173: ok 804 # number of heavy atoms match 173: ok 805 # number of heavy atoms match 173: ok 806 # number of heavy atoms match 173: ok 807 # number of heavy atoms match 173: ok 808 # number of heavy atoms match 173: ok 809 # number of heavy atoms match 173: ok 810 # number of heavy atoms match 173: ok 811 # number of heavy atoms match 173: ok 812 # number of heavy atoms match 173: ok 813 # number of heavy atoms match 173: ok 814 # number of heavy atoms match 173: ok 815 # number of heavy atoms match 173: ok 816 # number of heavy atoms match 173: ok 817 # number of heavy atoms match 173: ok 818 # number of heavy atoms match 173: ok 819 # number of heavy atoms match 173: ok 820 # number of heavy atoms match 173: ok 821 # number of heavy atoms match 173: ok 822 # number of heavy atoms match 173: ok 823 # number of heavy atoms match 173: ok 824 # number of heavy atoms match 173: ok 825 # number of heavy atoms match 173: ok 826 # number of heavy atoms match 173: ok 827 # number of heavy atoms match 173: ok 828 # number of heavy atoms match 173: ok 829 # number of heavy atoms match 173: ok 830 # number of heavy atoms match 173: ok 831 # number of heavy atoms match 173: ok 832 # number of heavy atoms match 173: ok 833 # number of heavy atoms match 173: ok 834 # number of heavy atoms match 173: ok 835 # number of heavy atoms match 173: ok 836 # number of heavy atoms match 173: ok 837 # number of heavy atoms match 173: ok 838 # number of heavy atoms match 173: ok 839 # number of heavy atoms match 173: ok 840 # number of heavy atoms match 173: ok 841 # number of heavy atoms match 173: ok 842 # number of heavy atoms match 173: ok 843 # number of heavy atoms match 173: ok 844 # number of heavy atoms match 173: ok 845 # number of heavy atoms match 173: ok 846 # number of heavy atoms match 173: ok 847 # number of heavy atoms match 173: ok 848 # number of heavy atoms match 173: ok 849 # number of heavy atoms match 173: ok 850 # number of heavy atoms match 173: ok 851 # number of heavy atoms match 173: ok 852 # number of heavy atoms match 173: ok 853 # number of heavy atoms match 173: ok 854 # number of heavy atoms match 173: ok 855 # number of heavy atoms match 173: ok 856 # number of heavy atoms match 173: ok 857 # number of heavy atoms match 173: ok 858 # number of heavy atoms match 173: ok 859 # number of heavy atoms match 173: ok 860 # number of heavy atoms match 173: ok 861 # number of heavy atoms match 173: ok 862 # number of heavy atoms match 173: ok 863 # number of heavy atoms match 173: ok 864 # number of heavy atoms match 173: ok 865 # number of heavy atoms match 173: ok 866 # number of heavy atoms match 173: ok 867 # number of heavy atoms match 173: ok 868 # number of heavy atoms match 173: ok 869 # number of heavy atoms match 173: ok 870 # number of heavy atoms match 173: ok 871 # number of heavy atoms match 173: ok 872 # number of heavy atoms match 173: ok 873 # number of heavy atoms match 173: ok 874 # number of heavy atoms match 173: ok 875 # number of heavy atoms match 173: ok 876 # number of heavy atoms match 173: ok 877 # number of heavy atoms match 173: ok 878 # number of heavy atoms match 173: ok 879 # number of heavy atoms match 173: ok 880 # number of heavy atoms match 173: ok 881 # number of heavy atoms match 173: ok 882 # number of heavy atoms match 173: ok 883 # number of heavy atoms match 173: ok 884 # number of heavy atoms match 173: ok 885 # number of heavy atoms match 173: ok 886 # number of heavy atoms match 173: ok 887 # number of heavy atoms match 61: /<>/test/files/../pdb_ligands_sdf/4zs0_4qv.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zs2_flu.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zs3_a4f.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zsa_4ut.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zsh_4xw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zsw_rw2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zte_4rl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ztf_x2p.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ztj_4rt.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ztl_4s1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ztm_4s2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ztn_4s3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ztq_4rm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4ztr_4rj.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zts_4rk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zu0_c5p.sdf 173: ok 888 # number of heavy atoms match 173: ok 889 # number of heavy atoms match 173: ok 890 # number of heavy atoms match 173: ok 891 # number of heavy atoms match 173: ok 892 # number of heavy atoms match 173: ok 893 # number of heavy atoms match 173: ok 894 # number of heavy atoms match 173: ok 895 # number of heavy atoms match 173: ok 896 # number of heavy atoms match 173: ok 897 # number of heavy atoms match 173: ok 898 # number of heavy atoms match 173: ok 899 # number of heavy atoms match 173: ok 900 # number of heavy atoms match 173: ok 901 # number of heavy atoms match 173: ok 902 # number of heavy atoms match 173: ok 903 # number of heavy atoms match 173: ok 904 # number of heavy atoms match 173: ok 905 # number of heavy atoms match 173: ok 906 # number of heavy atoms match 173: ok 907 # number of heavy atoms match 173: ok 908 # number of heavy atoms match 173: ok 909 # number of heavy atoms match 173: ok 910 # number of heavy atoms match 173: ok 911 # number of heavy atoms match 173: ok 912 # number of heavy atoms match 173: ok 913 # number of heavy atoms match 173: ok 914 # number of heavy atoms match 173: ok 915 # number of heavy atoms match 173: ok 916 # number of heavy atoms match 173: ok 917 # number of heavy atoms match 173: ok 918 # number of heavy atoms match 173: ok 919 # number of heavy atoms match 173: ok 920 # number of heavy atoms match 173: ok 921 # number of heavy atoms match 173: ok 922 # number of heavy atoms match 173: ok 923 # number of heavy atoms match 173: ok 924 # number of heavy atoms match 173: ok 925 # number of heavy atoms match 173: ok 926 # number of heavy atoms match 173: ok 927 # number of heavy atoms match 173: ok 928 # number of heavy atoms match 173: ok 929 # number of heavy atoms match 173: ok 930 # number of heavy atoms match 173: ok 931 # number of heavy atoms match 173: ok 932 # number of heavy atoms match 173: ok 933 # number of heavy atoms match 173: ok 934 # number of heavy atoms match 173: ok 935 # number of heavy atoms match 173: ok 936 # number of heavy atoms match 173: ok 937 # number of heavy atoms match 173: ok 938 # number of heavy atoms match 173: ok 939 # number of heavy atoms match 173: ok 940 # number of heavy atoms match 173: ok 941 # number of heavy atoms match 173: ok 942 # number of heavy atoms match 173: ok 943 # number of heavy atoms match 173: ok 944 # number of heavy atoms match 173: ok 945 # number of heavy atoms match 173: ok 946 # number of heavy atoms match 173: ok 947 # number of heavy atoms match 173: ok 948 # number of heavy atoms match 173: ok 949 # number of heavy atoms match 173: ok 950 # number of heavy atoms match 173: ok 951 # number of heavy atoms match 173: ok 952 # number of heavy atoms match 173: ok 953 # number of heavy atoms match 173: ok 954 # number of heavy atoms match 173: ok 955 # number of heavy atoms match 173: ok 956 # number of heavy atoms match 173: ok 957 # number of heavy atoms match 173: ok 958 # number of heavy atoms match 173: ok 959 # number of heavy atoms match 173: ok 960 # number of heavy atoms match 173: ok 961 # number of heavy atoms match 173: ok 962 # number of heavy atoms match 173: ok 963 # number of heavy atoms match 173: ok 964 # number of heavy atoms match 173: ok 965 # number of heavy atoms match 173: ok 966 # number of heavy atoms match 173: ok 967 # number of heavy atoms match 173: ok 968 # number of heavy atoms match 173: ok 969 # number of heavy atoms match 173: ok 970 # number of heavy atoms match 173: ok 971 # number of heavy atoms match 173: ok 972 # number of heavy atoms match 173: ok 973 # number of heavy atoms match 173: ok 974 # number of heavy atoms match 173: ok 975 # number of heavy atoms match 173: ok 976 # number of heavy atoms match 173: ok 977 # number of heavy atoms match 173: ok 978 # number of heavy atoms match 173: ok 979 # number of heavy atoms match 173: ok 980 # number of heavy atoms match 173: ok 981 # number of heavy atoms match 173: ok 982 # number of heavy atoms match 173: ok 983 # number of heavy atoms match 173: ok 984 # number of heavy atoms match 173: ok 985 # number of heavy atoms match 173: ok 986 # number of heavy atoms match 173: ok 987 # number of heavy atoms match 173: ok 988 # number of heavy atoms match 173: ok 989 # number of heavy atoms match 173: ok 990 # number of heavy atoms match 173: ok 991 # number of heavy atoms match 173: ok 992 # number of heavy atoms match 173: ok 993 # number of heavy atoms match 173: ok 994 # number of heavy atoms match 173: ok 995 # number of heavy atoms match 173: ok 996 # number of heavy atoms match 173: ok 997 # number of heavy atoms match 173: ok 998 # number of heavy atoms match 61: /<>/test/files/../pdb_ligands_sdf/4zu6_oas.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zud_olm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zul_un1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zum_fks.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zun_ss9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zuo_xs6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zup_5xa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zuq_6xa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zur_7xa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zvi_4s4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zvk_et.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zvl_ao.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zvv_gn0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zvz_4tf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zw1_4v1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zw3_4s9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zw5_4sa.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zw6_4sy.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zw7_4sz.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zw8_4t2.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zwi_62i.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zx1_5l3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zx2_4te.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zx3_4tk.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zx4_4tl.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zx5_4tm.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zx6_4u6.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zxx_4t0.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zxy_4t1.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zy3_k67.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zy4_4t3.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zy5_4t5.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyb_4sq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyc_4ss.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyf_4t4.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyi_4th.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyr_9pg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyt_3y9.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyu_3ya.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyv_g71.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyw_g94.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyx_3yb.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyy_3yc.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zyz_3yd.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zz0_3ye.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zz1_3yf.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zz2_3yg.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zz3_4dw.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zzh_4to.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zzj_4tq.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zzn_cq8.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zzy_d7n.sdf 61: /<>/test/files/../pdb_ligands_sdf/4zzz_fsu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a09_jjd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a0a_jjs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a0b_jjx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a0c_jjv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a1g_ppk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a1g_s7m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a1l_s2i.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a2m_wx5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a2s_otf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a3u_r8j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a3x_qiv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a4c_xoj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a4e_7qq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a4l_zc3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a4q_y3l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a4t_ajg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a54_5pw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a5i_xi1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a5j_6yf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a5n_8ws.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a5o_j5i.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a5p_jtf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a5q_6xc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a5r_np8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a5z_wjz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a64_v4e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a6n_u7e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a7b_kmn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a7c_5d4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a7n_vao.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a7o_7wh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a7p_6z1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a7q_kch.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a7s_s2x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a7w_35m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a80_9cj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a81_78j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a82_yej.sdf 173: ok 999 # number of heavy atoms match 173: ok 1000 # number of heavy atoms match 173: ok 1001 # number of heavy atoms match 173: ok 1002 # number of heavy atoms match 173: ok 1003 # number of heavy atoms match 173: ok 1004 # number of heavy atoms match 173: ok 1005 # number of heavy atoms match 172/229 Test #173: test_cansmi_1 .................... Passed 0.30 sec test 174 Start 174: test_charge_mmff94_1 174: Test command: /<>/builddir/bin/test_runner "charge_mmff94" "1" 174: Working Directory: /<>/builddir/test 174: Environment variables: 174: BABEL_DATADIR=/<>/data 174: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 174: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/5a83_yd3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a86_d7e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a8e_xtk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a8x_iuy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a8y_vbm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5a8z_iul.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aad_5gx.sdf 174: # Testing MMFF94 Charge Model... 61: /<>/test/files/../pdb_ligands_sdf/5aae_7hd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aaf_nl4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aag_6f2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aal_8l8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aap_vny.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aau_xbr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ab9_92o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aba_ul7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5abe_xqo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5abf_xrj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5abg_v0n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5abh_ywn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5abw_wqq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5abz_z47.sdf 61: /<>/test/files/../pdb_ligands_sdf/5acc_ke9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ack_svq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ad2_etu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ad4_6m8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ad6_7m3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5adj_m94.sdf 61: /<>/test/files/../pdb_ligands_sdf/5adm_9m9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5adn_2sn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5adq_a95.sdf 61: /<>/test/files/../pdb_ligands_sdf/5adr_qs5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ads_qns.sdf 61: /<>/test/files/../pdb_ligands_sdf/5adt_1tc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5adz_kqs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ae1_b2z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ae2_fyc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ae3_awb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ae8_vvx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ae9_oko.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aee_nsq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aeh_8ir.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aen_dp8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aep_qup.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aes_5b0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5af9_sjr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5afg_p07.sdf 61: /<>/test/files/../pdb_ligands_sdf/5afv_jh5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5afy_wce.sdf 61: /<>/test/files/../pdb_ligands_sdf/5afz_uet.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ag3_3eb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5agt_a2h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ah6_c7u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ah7_c7j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ah9_c7l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ahg_y4l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ai4_4vy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ai9_k78.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aia_kwb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aik_awr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ais_cwc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aiv_m1w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aix_krx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ajv_8r2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ajw_s6l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ajx_fd9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ajy_87t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ajz_mjp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ak0_8v1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ak2_85z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ak5_v2z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ake_6n0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5akh_6nm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aki_6nf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5akj_6n4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5akl_6n8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aks_r3x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5akt_r4g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5akv_g7g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aky_6nj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5al0_r3s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5al1_gn5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5al2_o53.sdf 61: /<>/test/files/../pdb_ligands_sdf/5al3_tgw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5al5_jl9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5al8_d75.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ald_fcw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ale_onr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alf_oe1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alg_r4n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alh_4ua.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ali_q3b.sdf 174: ok 1 # dipole 174: ok 2 # charge 174: ok 3 # charge 174: ok 4 # charge 174: ok 5 # charge 174: ok 6 # charge 174: ok 7 # charge 174: ok 8 # charge 174: ok 9 # charge 174: ok 10 # charge 174: ok 11 # charge 174: ok 12 # charge 174: ok 13 # charge 174: ok 14 # charge 174: ok 15 # charge 174: ok 16 # charge 174: ok 17 # charge 174: ok 18 # charge 174: ok 19 # charge 174: ok 20 # charge 174: ok 21 # charge 174: ok 22 # charge 174: ok 23 # charge 174: ok 24 # charge 174: ok 25 # charge 174: ok 26 # charge 174: ok 27 # charge 174: ok 28 # charge 174: ok 29 # charge 174: ok 30 # charge 174: ok 31 # charge 174: ok 32 # charge 174: ok 33 # charge 174: ok 34 # charge 174: ok 35 # charge 174: ok 36 # charge 174: ok 37 # charge 174: ok 38 # charge 174: ok 39 # charge 174: ok 40 # charge 174: ok 41 # dipole 174: ok 42 # charge 174: ok 43 # charge 174: ok 44 # charge 174: ok 45 # charge 174: ok 46 # charge 174: ok 47 # charge 174: ok 48 # charge 174: ok 49 # dipole 174: ok 50 # charge 174: ok 51 # charge 174: ok 52 # charge 174: ok 53 # charge 174: ok 54 # charge 174: ok 55 # charge 174: ok 56 # charge 174: ok 57 # charge 174: ok 58 # charge 174: ok 59 # dipole 174: ok 60 # charge 174: ok 61 # charge 174: ok 62 # charge 174: ok 63 # charge 174: ok 64 # charge 174: ok 65 # charge 174: ok 66 # charge 174: ok 67 # charge 174: ok 68 # dipole 174: ok 69 # charge 174: ok 70 # charge 174: ok 71 # charge 174: ok 72 # charge 174: ok 73 # charge 174: ok 74 # charge 174: ok 75 # charge 174: ok 76 # charge 174: ok 77 # charge 174: ok 78 # charge 174: ok 79 # charge 174: ok 80 # charge 174: ok 81 # charge 174: ok 82 # dipole 174: ok 83 # charge 174: ok 84 # charge 174: ok 85 # charge 174: ok 86 # charge 174: ok 87 # charge 174: ok 88 # charge 174: ok 89 # charge 174: ok 90 # charge 174: ok 91 # charge 174: ok 92 # charge 174: ok 93 # charge 174: ok 94 # charge 174: ok 95 # charge 174: ok 96 # dipole 174: ok 97 # charge 174: ok 98 # charge 174: ok 99 # charge 174: ok 100 # charge 174: ok 101 # charge 174: ok 102 # charge 174: ok 103 # charge 174: ok 104 # charge 174: ok 105 # charge 174: ok 106 # charge 174: ok 107 # charge 174: ok 108 # charge 174: ok 109 # charge 174: ok 110 # charge 174: ok 111 # charge 174: ok 112 # charge 174: ok 113 # charge 174: ok 114 # charge 174: ok 115 # charge 174: ok 116 # charge 174: ok 117 # charge 174: ok 118 # charge 174: ok 119 # charge 174: ok 120 # charge 174: ok 121 # charge 174: ok 122 # charge 174: ok 123 # charge 174: ok 124 # charge 174: ok 125 # charge 174: ok 126 # charge 174: ok 127 # charge 174: ok 128 # charge 174: ok 129 # charge 174: ok 130 # charge 174: ok 131 # charge 174: ok 132 # charge 174: ok 133 # charge 174: ok 134 # charge 174: ok 135 # charge 174: ok 136 # charge 174: ok 137 # charge 174: ok 138 # charge 174: ok 139 # charge 174: ok 140 # charge 174: ok 141 # charge 174: ok 142 # charge 174: ok 143 # charge 174: ok 144 # charge 174: ok 145 # charge 174: ok 146 # charge 174: ok 147 # charge 174: ok 148 # charge 174: ok 149 # charge 174: ok 150 # charge 174: ok 151 # charge 174: ok 152 # charge 174: ok 153 # charge 174: ok 154 # charge 174: ok 155 # charge 174: ok 156 # charge 174: ok 157 # charge 174: ok 158 # charge 174: ok 159 # charge 174: ok 160 # charge 174: ok 161 # charge 174: ok 162 # dipole 174: ok 163 # charge 174: ok 164 # charge 174: ok 165 # charge 174: ok 166 # charge 174: ok 167 # charge 174: ok 168 # charge 174: ok 169 # charge 174: ok 170 # charge 174: ok 171 # charge 174: ok 172 # charge 174: ok 173 # charge 174: ok 174 # charge 174: ok 175 # charge 174: ok 176 # charge 174: ok 177 # charge 174: ok 178 # charge 174: ok 179 # charge 174: ok 180 # charge 174: ok 181 # charge 174: ok 182 # charge 174: ok 183 # charge 174: ok 184 # charge 174: ok 185 # charge 174: ok 186 # charge 174: ok 187 # dipole 174: ok 188 # charge 174: ok 189 # charge 174: ok 190 # charge 174: ok 191 # charge 174: ok 192 # charge 174: ok 193 # charge 174: ok 194 # charge 174: ok 195 # charge 174: ok 196 # charge 174: ok 197 # charge 174: ok 198 # charge 174: ok 199 # charge 174: ok 200 # charge 174: ok 201 # charge 174: ok 202 # charge 174: ok 203 # charge 174: ok 204 # charge 174: ok 205 # charge 174: ok 206 # charge 174: ok 207 # charge 174: ok 208 # charge 174: ok 209 # charge 174: ok 210 # charge 174: ok 211 # charge 174: ok 212 # charge 174: ok 213 # charge 174: ok 214 # charge 174: ok 215 # charge 174: ok 216 # charge 174: ok 217 # charge 174: ok 218 # charge 174: ok 219 # charge 174: ok 220 # charge 174: ok 221 # charge 174: ok 222 # charge 174: ok 223 # charge 174: ok 224 # charge 174: ok 225 # charge 174: ok 226 # charge 174: ok 227 # charge 174: ok 228 # charge 174: ok 229 # charge 174: ok 230 # charge 174: ok 231 # charge 174: ok 232 # charge 174: ok 233 # charge 174: ok 234 # charge 174: ok 235 # charge 174: ok 236 # charge 174: ok 237 # charge 174: ok 238 # charge 174: ok 239 # charge 174: ok 240 # charge 174: ok 241 # charge 174: ok 242 # charge 174: ok 243 # charge 174: ok 244 # charge 174: ok 245 # charge 174: ok 246 # charge 174: ok 247 # charge 174: ok 248 # dipole 174: ok 249 # charge 174: ok 250 # charge 174: ok 251 # charge 174: ok 252 # charge 174: ok 253 # charge 174: ok 254 # charge 174: ok 255 # charge 174: ok 256 # charge 174: ok 257 # charge 174: ok 258 # charge 174: ok 259 # charge 174: ok 260 # charge 174: ok 261 # charge 174: ok 262 # charge 61: /<>/test/files/../pdb_ligands_sdf/5alj_t5j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alk_wmr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alm_7gm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aln_5zm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alo_a0j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alp_qyd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alq_gzp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alr_8tm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5als_5dq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alt_9xz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alv_6tz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alw_jqn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alx_dul.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aly_b7h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5alz_xq9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5am0_lws.sdf 61: /<>/test/files/../pdb_ligands_sdf/5am1_i5t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5am4_mvj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5am5_6nz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5am9_p6g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5amd_45i.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ame_pw3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5amf_twl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5amn_dtq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5anq_5yq.sdf 174: ok 263 # charge 174: ok 264 # charge 174: ok 265 # charge 174: ok 266 # charge 174: ok 267 # charge 174: ok 268 # charge 174: ok 269 # charge 174: ok 270 # charge 174: ok 271 # charge 174: ok 272 # charge 174: ok 273 # dipole 174: ok 274 # charge 174: ok 275 # charge 174: ok 276 # charge 174: ok 277 # charge 174: ok 278 # charge 174: ok 279 # charge 174: ok 280 # charge 174: ok 281 # charge 174: ok 282 # charge 174: ok 283 # charge 174: ok 284 # charge 174: ok 285 # charge 174: ok 286 # charge 174: ok 287 # charge 174: ok 288 # charge 174: ok 289 # charge 174: ok 290 # charge 174: ok 291 # charge 174: ok 292 # charge 174: ok 293 # charge 174: ok 294 # charge 174: ok 295 # charge 174: ok 296 # charge 174: ok 297 # charge 174: ok 298 # charge 174: ok 299 # charge 174: ok 300 # charge 174: ok 301 # charge 174: ok 302 # charge 174: ok 303 # charge 174: ok 304 # charge 174: ok 305 # charge 174: ok 306 # charge 174: ok 307 # charge 174: ok 308 # charge 174: ok 309 # charge 174: ok 310 # charge 174: ok 311 # charge 174: ok 312 # charge 174: ok 313 # charge 174: ok 314 # charge 174: ok 315 # charge 174: ok 316 # charge 174: ok 317 # charge 174: ok 318 # charge 174: ok 319 # charge 174: ok 320 # charge 174: ok 321 # charge 174: ok 322 # charge 174: ok 323 # charge 174: ok 324 # charge 174: ok 325 # charge 174: ok 326 # charge 174: ok 327 # charge 174: ok 328 # charge 174: ok 329 # charge 174: ok 330 # charge 174: ok 331 # charge 174: ok 332 # charge 174: ok 333 # charge 174: ok 334 # charge 174: ok 335 # charge 174: ok 336 # charge 174: ok 337 # charge 174: ok 338 # charge 174: ok 339 # charge 174: ok 340 # charge 174: ok 341 # charge 174: ok 342 # charge 174: ok 343 # charge 174: ok 344 # charge 174: ok 345 # charge 174: ok 346 # charge 174: ok 347 # charge 174: ok 348 # dipole 174: ok 349 # charge 174: ok 350 # charge 174: ok 351 # charge 174: ok 352 # charge 174: ok 353 # charge 174: ok 354 # charge 174: ok 355 # charge 174: ok 356 # charge 174: ok 357 # charge 174: ok 358 # charge 174: ok 359 # charge 174: ok 360 # charge 174: ok 361 # charge 174: ok 362 # charge 174: ok 363 # charge 174: ok 364 # charge 174: ok 365 # charge 174: ok 366 # charge 174: ok 367 # charge 174: ok 368 # charge 174: ok 369 # charge 174: ok 370 # charge 174: ok 371 # charge 174: ok 372 # charge 174: ok 373 # charge 174: ok 374 # charge 174: ok 375 # charge 174: ok 376 # charge 174: ok 377 # charge 174: ok 378 # charge 174: ok 379 # charge 174: ok 380 # charge 174: ok 381 # charge 174: ok 382 # charge 174: ok 383 # charge 174: ok 384 # charge 174: ok 385 # charge 174: ok 386 # charge 174: ok 387 # charge 174: ok 388 # charge 174: ok 389 # charge 174: ok 390 # charge 174: ok 391 # dipole 174: ok 392 # charge 174: ok 393 # charge 174: ok 394 # charge 174: ok 395 # charge 174: ok 396 # charge 174: ok 397 # charge 174: ok 398 # charge 174: ok 399 # charge 174: ok 400 # charge 174: ok 401 # charge 174: ok 402 # charge 174: ok 403 # charge 174: ok 404 # charge 174: ok 405 # charge 174: ok 406 # charge 174: ok 407 # charge 174: ok 408 # charge 174: ok 409 # charge 174: ok 410 # charge 174: ok 411 # charge 174: ok 412 # charge 174: ok 413 # charge 174: ok 414 # charge 174: ok 415 # charge 174: ok 416 # charge 174: ok 417 # charge 174: ok 418 # charge 174: ok 419 # charge 174: ok 420 # charge 174: ok 421 # charge 174: ok 422 # charge 174: ok 423 # charge 174: ok 424 # charge 174: ok 425 # charge 174: ok 426 # charge 174: ok 427 # charge 174: ok 428 # charge 174: ok 429 # dipole 174: ok 430 # charge 174: ok 431 # charge 174: ok 432 # charge 174: ok 433 # charge 174: ok 434 # charge 174: ok 435 # charge 174: ok 436 # charge 174: ok 437 # charge 174: ok 438 # charge 174: ok 439 # charge 174: ok 440 # charge 174: ok 441 # charge 174: ok 442 # charge 174: ok 443 # charge 174: ok 444 # charge 174: ok 445 # charge 174: ok 446 # charge 174: ok 447 # charge 174: ok 448 # charge 174: ok 449 # charge 174: ok 450 # charge 174: ok 451 # charge 174: ok 452 # charge 174: ok 453 # charge 174: ok 454 # charge 174: ok 455 # charge 174: ok 456 # charge 174: ok 457 # charge 174: ok 458 # charge 174: ok 459 # charge 174: ok 460 # charge 174: ok 461 # charge 174: ok 462 # charge 174: ok 463 # charge 174: ok 464 # charge 174: ok 465 # charge 174: ok 466 # charge 174: ok 467 # charge 174: ok 468 # charge 174: ok 469 # dipole 174: ok 470 # charge 174: ok 471 # charge 174: ok 472 # charge 174: ok 473 # charge 174: ok 474 # charge 174: ok 475 # charge 174: ok 476 # charge 174: ok 477 # charge 174: ok 478 # charge 174: ok 479 # charge 174: ok 480 # charge 174: ok 481 # charge 174: ok 482 # charge 174: ok 483 # charge 174: ok 484 # charge 174: ok 485 # charge 174: ok 486 # charge 174: ok 487 # charge 174: ok 488 # charge 174: ok 489 # charge 174: ok 490 # charge 174: ok 491 # charge 174: ok 492 # charge 174: ok 493 # charge 174: ok 494 # charge 174: ok 495 # charge 174: ok 496 # charge 174: ok 497 # charge 174: ok 498 # charge 174: ok 499 # charge 174: ok 500 # charge 174: ok 501 # charge 174: ok 502 # charge 174: ok 503 # dipole 174: ok 504 # charge 174: ok 505 # charge 174: ok 506 # charge 174: ok 507 # charge 174: ok 508 # charge 174: ok 509 # charge 174: ok 510 # charge 174: ok 511 # charge 174: ok 512 # charge 174: ok 513 # charge 174: ok 514 # charge 174: ok 515 # charge 174: ok 516 # charge 174: ok 517 # charge 174: ok 518 # charge 61: /<>/test/files/../pdb_ligands_sdf/5ant_rje.sdf 61: /<>/test/files/../pdb_ligands_sdf/5anu_58t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5anv_rgj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5anw_9cq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aoi_rzh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aoj_y0v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aok_goh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aol_ufv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aom_fy8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ap2_pwu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ap3_au5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ap4_o38.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aph_vyi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5apj_76e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aqg_zjb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aqh_zvo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aqj_q88.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aqn_jg8.sdf 174: ok 519 # charge 174: ok 520 # charge 174: ok 521 # charge 174: ok 522 # charge 174: ok 523 # charge 174: ok 524 # charge 174: ok 525 # charge 174: ok 526 # charge 174: ok 527 # charge 174: ok 528 # charge 174: ok 529 # charge 174: ok 530 # charge 174: ok 531 # charge 174: ok 532 # charge 174: ok 533 # charge 174: ok 534 # charge 174: ok 535 # dipole 174: ok 536 # charge 174: ok 537 # charge 174: ok 538 # charge 174: ok 539 # charge 174: ok 540 # charge 174: ok 541 # charge 174: ok 542 # charge 174: ok 543 # charge 174: ok 544 # charge 174: ok 545 # charge 174: ok 546 # charge 174: ok 547 # charge 174: ok 548 # charge 174: ok 549 # charge 174: ok 550 # charge 174: ok 551 # charge 174: ok 552 # charge 174: ok 553 # charge 174: ok 554 # charge 174: ok 555 # charge 174: ok 556 # charge 174: ok 557 # charge 174: ok 558 # charge 174: ok 559 # charge 174: ok 560 # charge 174: ok 561 # charge 174: ok 562 # charge 174: ok 563 # dipole 174: ok 564 # charge 174: ok 565 # charge 174: ok 566 # charge 174: ok 567 # charge 174: ok 568 # charge 174: ok 569 # charge 174: ok 570 # charge 174: ok 571 # charge 174: ok 572 # charge 174: ok 573 # charge 174: ok 574 # charge 174: ok 575 # charge 174: ok 576 # charge 174: ok 577 # charge 174: ok 578 # charge 174: ok 579 # charge 174: ok 580 # charge 174: ok 581 # charge 174: ok 582 # charge 174: ok 583 # charge 174: ok 584 # charge 174: ok 585 # charge 174: ok 586 # charge 174: ok 587 # charge 174: ok 588 # charge 174: ok 589 # charge 174: ok 590 # charge 174: ok 591 # charge 174: ok 592 # charge 174: ok 593 # charge 174: ok 594 # charge 174: ok 595 # charge 174: ok 596 # charge 174: ok 597 # charge 174: ok 598 # charge 174: ok 599 # charge 174: ok 600 # charge 174: ok 601 # charge 174: ok 602 # charge 174: ok 603 # charge 174: ok 604 # charge 174: ok 605 # charge 174: ok 606 # charge 174: ok 607 # charge 174: ok 608 # charge 174: ok 609 # charge 174: ok 610 # charge 174: ok 611 # charge 174: ok 612 # charge 174: ok 613 # charge 174: ok 614 # charge 174: ok 615 # charge 174: ok 616 # charge 174: ok 617 # charge 174: ok 618 # charge 174: ok 619 # charge 174: ok 620 # charge 174: ok 621 # charge 174: ok 622 # charge 174: ok 623 # charge 174: ok 624 # charge 174: ok 625 # charge 174: ok 626 # charge 174: 1..626 61: /<>/test/files/../pdb_ligands_sdf/5aqp_1lq.sdf 173/229 Test #174: test_charge_mmff94_1 ............. Passed 0.14 sec test 175 Start 175: test_charge_gasteiger_1 175: Test command: /<>/builddir/bin/test_runner "charge_gasteiger" "1" 175: Working Directory: /<>/builddir/test 175: Environment variables: 175: BABEL_DATADIR=/<>/data 175: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 175: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/5aqq_bbw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aqr_n8y.sdf 175: # Testing GASTEIGER Charge Model... 61: /<>/test/files/../pdb_ligands_sdf/5aqs_1sq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aqu_ux0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aqv_kc7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aqw_5p7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5aqz_sgv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ar0_gb8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ar4_sb2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ar5_iq7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ar7_sr8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ar8_xyw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5arf_i9h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5arg_h41.sdf 61: /<>/test/files/../pdb_ligands_sdf/5auu_lu2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5auy_mri.sdf 61: /<>/test/files/../pdb_ligands_sdf/5av0_47x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5avi_4km.sdf 61: /<>/test/files/../pdb_ligands_sdf/5avl_4kq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5awa_m8d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5awb_m0a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5awc_m4d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5awd_idq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5awj_ysl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5awk_yse.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ax9_4kt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5axb_nrn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5axc_arj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5axd_rbv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5axp_4lk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5axq_4lp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ayg_4lq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ayj_mua.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ayt_l6y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5az5_mbl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b09_4mx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b0x_hck.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b25_4qj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b2v_w06.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b2x_w0t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b2y_w10.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b41_ysv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b4k_6dt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b4l_6dw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b4o_6dq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b59_kto.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b5b_akx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b5f_6f3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b5g_6fx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b5o_wmm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b5p_wnn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b7b_nuz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b7v_lwj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5b8d_6t4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bml_4tw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bms_4t6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bne_7p3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bnj_4tv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bnm_4vk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bnr_4vl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bns_4vm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bo2_7p1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bo3_7p2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bo9_csf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5boc_tsj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bod_ttj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5boj_4tx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5boo_d65.sdf 175: ok 1 # dipole 175: ok 2 # charge 175: ok 3 # charge 175: ok 4 # charge 175: ok 5 # charge 175: ok 6 # charge 175: ok 7 # charge 175: ok 8 # charge 175: ok 9 # charge 175: ok 10 # charge 175: ok 11 # charge 175: ok 12 # charge 175: ok 13 # charge 175: ok 14 # charge 175: ok 15 # charge 175: ok 16 # charge 175: ok 17 # charge 175: ok 18 # charge 175: ok 19 # charge 175: ok 20 # charge 175: ok 21 # charge 175: ok 22 # charge 175: ok 23 # charge 175: ok 24 # charge 175: ok 25 # charge 175: ok 26 # charge 175: ok 27 # charge 175: ok 28 # charge 175: ok 29 # charge 175: ok 30 # charge 175: ok 31 # charge 175: ok 32 # charge 175: ok 33 # charge 175: ok 34 # charge 175: ok 35 # charge 175: ok 36 # charge 175: ok 37 # charge 175: ok 38 # charge 175: ok 39 # charge 175: ok 40 # charge 175: ok 41 # dipole 175: ok 42 # charge 175: ok 43 # charge 175: ok 44 # charge 175: ok 45 # charge 175: ok 46 # charge 175: ok 47 # charge 175: ok 48 # charge 175: ok 49 # dipole 175: ok 50 # charge 175: ok 51 # charge 175: ok 52 # charge 175: ok 53 # charge 175: ok 54 # charge 175: ok 55 # charge 175: ok 56 # charge 175: ok 57 # charge 175: ok 58 # charge 175: ok 59 # dipole 175: ok 60 # charge 175: ok 61 # charge 175: ok 62 # charge 175: ok 63 # charge 175: ok 64 # charge 175: ok 65 # charge 175: ok 66 # charge 175: ok 67 # charge 175: ok 68 # dipole 175: ok 69 # charge 175: ok 70 # charge 175: ok 71 # charge 175: ok 72 # charge 175: ok 73 # charge 175: ok 74 # charge 175: ok 75 # charge 175: ok 76 # charge 175: ok 77 # charge 175: ok 78 # charge 175: ok 79 # charge 175: ok 80 # charge 175: ok 81 # charge 175: ok 82 # dipole 175: ok 83 # charge 175: ok 84 # charge 175: ok 85 # charge 175: ok 86 # charge 175: ok 87 # charge 175: ok 88 # charge 175: ok 89 # charge 175: ok 90 # charge 175: ok 91 # charge 175: ok 92 # charge 175: ok 93 # charge 175: ok 94 # charge 175: ok 95 # charge 175: ok 96 # dipole 175: ok 97 # charge 175: ok 98 # charge 175: ok 99 # charge 175: ok 100 # charge 175: ok 101 # charge 175: ok 102 # charge 175: ok 103 # charge 175: ok 104 # charge 175: ok 105 # charge 175: ok 106 # charge 175: ok 107 # charge 175: ok 108 # charge 175: ok 109 # charge 175: ok 110 # charge 175: ok 111 # charge 175: ok 112 # charge 175: ok 113 # charge 175: ok 114 # charge 175: ok 115 # charge 175: ok 116 # charge 175: ok 117 # charge 175: ok 118 # charge 175: ok 119 # charge 175: ok 120 # charge 175: ok 121 # charge 175: ok 122 # charge 175: ok 123 # charge 175: ok 124 # charge 175: ok 125 # charge 175: ok 126 # charge 175: ok 127 # charge 175: ok 128 # charge 175: ok 129 # charge 175: ok 130 # charge 175: ok 131 # charge 175: ok 132 # charge 175: ok 133 # charge 175: ok 134 # charge 175: ok 135 # charge 175: ok 136 # charge 175: ok 137 # charge 175: ok 138 # charge 175: ok 139 # charge 175: ok 140 # charge 175: ok 141 # charge 175: ok 142 # charge 175: ok 143 # charge 175: ok 144 # charge 175: ok 145 # charge 175: ok 146 # charge 175: ok 147 # charge 175: ok 148 # charge 175: ok 149 # charge 175: ok 150 # charge 175: ok 151 # charge 175: ok 152 # charge 175: ok 153 # charge 175: ok 154 # charge 175: ok 155 # charge 175: ok 156 # charge 175: ok 157 # charge 175: ok 158 # charge 175: ok 159 # charge 175: ok 160 # charge 175: ok 161 # charge 175: ok 162 # dipole 175: ok 163 # charge 175: ok 164 # charge 175: ok 165 # charge 175: ok 166 # charge 175: ok 167 # charge 175: ok 168 # charge 175: ok 169 # charge 175: ok 170 # charge 175: ok 171 # charge 175: ok 172 # charge 175: ok 173 # charge 175: ok 174 # charge 175: ok 175 # charge 175: ok 176 # charge 175: ok 177 # charge 175: ok 178 # charge 175: ok 179 # charge 175: ok 180 # charge 175: ok 181 # charge 175: ok 182 # charge 175: ok 183 # charge 175: ok 184 # charge 175: ok 185 # charge 175: ok 186 # charge 175: ok 187 # dipole 175: ok 188 # charge 175: ok 189 # charge 175: ok 190 # charge 175: ok 191 # charge 175: ok 192 # charge 175: ok 193 # charge 175: ok 194 # charge 175: ok 195 # charge 175: ok 196 # charge 175: ok 197 # charge 175: ok 198 # charge 175: ok 199 # charge 175: ok 200 # charge 175: ok 201 # charge 175: ok 202 # charge 175: ok 203 # charge 175: ok 204 # charge 175: ok 205 # charge 175: ok 206 # charge 175: ok 207 # charge 175: ok 208 # charge 175: ok 209 # charge 175: ok 210 # charge 175: ok 211 # charge 175: ok 212 # charge 175: ok 213 # charge 175: ok 214 # charge 175: ok 215 # charge 175: ok 216 # charge 175: ok 217 # charge 175: ok 218 # charge 175: ok 219 # charge 175: ok 220 # charge 175: ok 221 # charge 175: ok 222 # charge 175: ok 223 # charge 175: ok 224 # charge 175: ok 225 # charge 175: ok 226 # charge 175: ok 227 # charge 175: ok 228 # charge 175: ok 229 # charge 175: ok 230 # charge 175: ok 231 # charge 175: ok 232 # charge 175: ok 233 # charge 175: ok 234 # charge 175: ok 235 # charge 175: ok 236 # charge 175: ok 237 # charge 175: ok 238 # charge 175: ok 239 # charge 175: ok 240 # charge 175: ok 241 # charge 175: ok 242 # charge 175: ok 243 # charge 175: ok 244 # charge 175: ok 245 # charge 175: ok 246 # charge 175: ok 247 # charge 175: ok 248 # dipole 175: ok 249 # charge 175: ok 250 # charge 175: ok 251 # charge 175: ok 252 # charge 175: ok 253 # charge 175: ok 254 # charge 175: ok 255 # charge 175: ok 256 # charge 175: ok 257 # charge 175: ok 258 # charge 175: ok 259 # charge 175: ok 260 # charge 175: ok 261 # charge 175: ok 262 # charge 61: /<>/test/files/../pdb_ligands_sdf/5bot_4um.sdf 61: /<>/test/files/../pdb_ligands_sdf/5boy_4ue.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bp0_fn1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bpa_4uf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bpc_f2a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bpe_e22.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bpp_a4z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bpy_4uq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bq0_4us.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bqg_4uj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bqh_4uk.sdf 175: ok 263 # charge 175: ok 264 # charge 175: ok 265 # charge 175: ok 266 # charge 175: ok 267 # charge 175: ok 268 # charge 175: ok 269 # charge 175: ok 270 # charge 175: ok 271 # charge 175: ok 272 # charge 175: ok 273 # dipole 175: ok 274 # charge 175: ok 275 # charge 175: ok 276 # charge 175: ok 277 # charge 175: ok 278 # charge 175: ok 279 # charge 175: ok 280 # charge 175: ok 281 # charge 175: ok 282 # charge 175: ok 283 # charge 175: ok 284 # charge 175: ok 285 # charge 175: ok 286 # charge 175: ok 287 # charge 175: ok 288 # charge 175: ok 289 # charge 175: ok 290 # charge 175: ok 291 # charge 175: ok 292 # charge 175: ok 293 # charge 175: ok 294 # charge 175: ok 295 # charge 175: ok 296 # charge 175: ok 297 # charge 175: ok 298 # charge 175: ok 299 # charge 175: ok 300 # charge 175: ok 301 # charge 175: ok 302 # charge 175: ok 303 # charge 175: ok 304 # charge 175: ok 305 # charge 175: ok 306 # charge 175: ok 307 # charge 175: ok 308 # charge 175: ok 309 # charge 175: ok 310 # charge 175: ok 311 # charge 175: ok 312 # charge 175: ok 313 # charge 175: ok 314 # charge 175: ok 315 # charge 175: ok 316 # charge 175: ok 317 # charge 175: ok 318 # charge 175: ok 319 # charge 175: ok 320 # charge 175: ok 321 # charge 175: ok 322 # charge 175: ok 323 # charge 175: ok 324 # charge 175: ok 325 # charge 175: ok 326 # charge 175: ok 327 # charge 175: ok 328 # charge 175: ok 329 # charge 175: ok 330 # charge 175: ok 331 # charge 175: ok 332 # charge 175: ok 333 # charge 175: ok 334 # charge 175: ok 335 # charge 175: ok 336 # charge 175: ok 337 # charge 175: ok 338 # charge 175: ok 339 # charge 175: ok 340 # charge 175: ok 341 # charge 175: ok 342 # charge 175: ok 343 # charge 175: ok 344 # charge 175: ok 345 # charge 175: ok 346 # charge 175: ok 347 # charge 175: ok 348 # dipole 175: ok 349 # charge 175: ok 350 # charge 175: ok 351 # charge 175: ok 352 # charge 175: ok 353 # charge 175: ok 354 # charge 175: ok 355 # charge 175: ok 356 # charge 175: ok 357 # charge 175: ok 358 # charge 175: ok 359 # charge 175: ok 360 # charge 175: ok 361 # charge 175: ok 362 # charge 175: ok 363 # charge 175: ok 364 # charge 175: ok 365 # charge 175: ok 366 # charge 175: ok 367 # charge 175: ok 368 # charge 175: ok 369 # charge 175: ok 370 # charge 175: ok 371 # charge 175: ok 372 # charge 175: ok 373 # charge 175: ok 374 # charge 175: ok 375 # charge 175: ok 376 # charge 175: ok 377 # charge 175: ok 378 # charge 175: ok 379 # charge 175: ok 380 # charge 175: ok 381 # charge 175: ok 382 # charge 175: ok 383 # charge 175: ok 384 # charge 175: ok 385 # charge 175: ok 386 # charge 175: ok 387 # charge 175: ok 388 # charge 175: ok 389 # charge 175: ok 390 # charge 175: ok 391 # dipole 175: ok 392 # charge 175: ok 393 # charge 175: ok 394 # charge 175: ok 395 # charge 175: ok 396 # charge 175: ok 397 # charge 175: ok 398 # charge 175: ok 399 # charge 175: ok 400 # charge 175: ok 401 # charge 175: ok 402 # charge 175: ok 403 # charge 175: ok 404 # charge 175: ok 405 # charge 175: ok 406 # charge 175: ok 407 # charge 175: ok 408 # charge 175: ok 409 # charge 175: ok 410 # charge 175: ok 411 # charge 175: ok 412 # charge 175: ok 413 # charge 175: ok 414 # charge 175: ok 415 # charge 175: ok 416 # charge 175: ok 417 # charge 175: ok 418 # charge 175: ok 419 # charge 175: ok 420 # charge 175: ok 421 # charge 175: ok 422 # charge 175: ok 423 # charge 175: ok 424 # charge 175: ok 425 # charge 175: ok 426 # charge 175: ok 427 # charge 175: ok 428 # charge 175: ok 429 # dipole 175: ok 430 # charge 175: ok 431 # charge 175: ok 432 # charge 175: ok 433 # charge 175: ok 434 # charge 175: ok 435 # charge 175: ok 436 # charge 175: ok 437 # charge 175: ok 438 # charge 175: ok 439 # charge 175: ok 440 # charge 175: ok 441 # charge 175: ok 442 # charge 175: ok 443 # charge 175: ok 444 # charge 175: ok 445 # charge 175: ok 446 # charge 175: ok 447 # charge 175: ok 448 # charge 175: ok 449 # charge 175: ok 450 # charge 175: ok 451 # charge 175: ok 452 # charge 175: ok 453 # charge 175: ok 454 # charge 175: ok 455 # charge 175: ok 456 # charge 175: ok 457 # charge 175: ok 458 # charge 175: ok 459 # charge 175: ok 460 # charge 175: ok 461 # charge 175: ok 462 # charge 175: ok 463 # charge 175: ok 464 # charge 175: ok 465 # charge 175: ok 466 # charge 175: ok 467 # charge 175: ok 468 # charge 175: ok 469 # dipole 175: ok 470 # charge 175: ok 471 # charge 175: ok 472 # charge 175: ok 473 # charge 175: ok 474 # charge 175: ok 475 # charge 175: ok 476 # charge 175: ok 477 # charge 175: ok 478 # charge 175: ok 479 # charge 175: ok 480 # charge 175: ok 481 # charge 175: ok 482 # charge 175: ok 483 # charge 175: ok 484 # charge 175: ok 485 # charge 175: ok 486 # charge 175: ok 487 # charge 175: ok 488 # charge 175: ok 489 # charge 175: ok 490 # charge 175: ok 491 # charge 175: ok 492 # charge 175: ok 493 # charge 175: ok 494 # charge 175: ok 495 # charge 175: ok 496 # charge 175: ok 497 # charge 175: ok 498 # charge 175: ok 499 # charge 175: ok 500 # charge 175: ok 501 # charge 175: ok 502 # charge 175: ok 503 # dipole 175: ok 504 # charge 175: ok 505 # charge 175: ok 506 # charge 175: ok 507 # charge 175: ok 508 # charge 175: ok 509 # charge 175: ok 510 # charge 175: ok 511 # charge 175: ok 512 # charge 175: ok 513 # charge 175: ok 514 # charge 175: ok 515 # charge 175: ok 516 # charge 175: ok 517 # charge 175: ok 518 # charge 175: ok 519 # charge 175: ok 520 # charge 175: ok 521 # charge 175: ok 522 # charge 175: ok 523 # charge 175: ok 524 # charge 175: ok 525 # charge 175: ok 526 # charge 175: ok 527 # charge 175: ok 528 # charge 175: ok 529 # charge 175: ok 530 # charge 175: ok 531 # charge 175: ok 532 # charge 175: ok 533 # charge 175: ok 534 # charge 175: ok 535 # dipole 175: ok 536 # charge 175: ok 537 # charge 175: ok 538 # charge 175: ok 539 # charge 175: ok 540 # charge 175: ok 541 # charge 175: ok 542 # charge 175: ok 543 # charge 175: ok 544 # charge 175: ok 545 # charge 175: ok 546 # charge 175: ok 547 # charge 175: ok 548 # charge 175: ok 549 # charge 175: ok 550 # charge 175: ok 551 # charge 175: ok 552 # charge 175: ok 553 # charge 175: ok 554 # charge 175: ok 555 # charge 175: ok 556 # charge 175: ok 557 # charge 175: ok 558 # charge 175: ok 559 # charge 175: ok 560 # charge 175: ok 561 # charge 175: ok 562 # charge 175: ok 563 # dipole 175: ok 564 # charge 175: ok 565 # charge 175: ok 566 # charge 175: ok 567 # charge 175: ok 568 # charge 175: ok 569 # charge 175: ok 570 # charge 175: ok 571 # charge 175: ok 572 # charge 175: ok 573 # charge 175: ok 574 # charge 175: ok 575 # charge 175: ok 576 # charge 175: ok 577 # charge 175: ok 578 # charge 175: ok 579 # charge 175: ok 580 # charge 175: ok 581 # charge 175: ok 582 # charge 175: ok 583 # charge 175: ok 584 # charge 175: ok 585 # charge 175: ok 586 # charge 175: ok 587 # charge 175: ok 588 # charge 175: ok 589 # charge 175: ok 590 # charge 175: ok 591 # charge 175: ok 592 # charge 175: ok 593 # charge 175: ok 594 # charge 175: ok 595 # charge 175: ok 596 # charge 175: ok 597 # charge 175: ok 598 # charge 175: ok 599 # charge 175: ok 600 # charge 175: ok 601 # charge 175: ok 602 # charge 175: ok 603 # charge 175: ok 604 # charge 175: ok 605 # charge 175: ok 606 # charge 175: ok 607 # charge 175: ok 608 # charge 175: ok 609 # charge 175: ok 610 # charge 175: ok 611 # charge 175: ok 612 # charge 175: ok 613 # charge 175: ok 614 # charge 175: ok 615 # charge 175: ok 616 # charge 175: ok 617 # charge 175: ok 618 # charge 175: ok 619 # charge 175: ok 620 # charge 175: ok 621 # charge 175: ok 622 # charge 175: ok 623 # charge 175: ok 624 # charge 175: ok 625 # charge 175: ok 626 # charge 174/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.09 sec test 176 Start 176: test_datatest_1 176: Test command: /<>/builddir/bin/test_runner "datatest" "1" 176: Working Directory: /<>/builddir/test 176: Environment variables: 176: BABEL_DATADIR=/<>/data 176: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 176: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/5bqi_4ul.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bqx_4ur.sdf 61: /<>/test/files/../pdb_ligands_sdf/5brn_4x2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bry_4uy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bs4_4ux.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bs8_mfx.sdf 176: # Unit tests for data tables 176: 1..2 176: ok 1 176: ok 2 61: /<>/test/files/../pdb_ligands_sdf/5bsk_4x7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bst_4uu.sdf 175/229 Test #176: test_datatest_1 .................. Passed 0.01 sec test 177 Start 177: test_ffgaff_1 177: Test command: /<>/builddir/bin/test_runner "ffgaff" "1" 177: Working Directory: /<>/builddir/test 177: Environment variables: 177: BABEL_DATADIR=/<>/data 177: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 177: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/5bsu_4uv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bsv_4uw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bt3_2lo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5btd_gfn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5btg_lfx.sdf 177: # Testing GAFF Force Field... 61: /<>/test/files/../pdb_ligands_sdf/5btl_8mx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bue_4v8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bui_4v9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5buj_4vb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bv6_35g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bvd_4vf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bve_4vg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bvf_4vj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bvk_4vc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bvn_4vd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bvo_4ve.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bwb_4vv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bwz_xch.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bx0_4w5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bx1_4xa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bya_4wz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5byb_4wy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5byy_4wg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5byz_4we.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzc_4wt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bze_68n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bze_6bt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzf_4x3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzg_4x6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzh_4x1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzi_4wu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzj_4wn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzk_4wp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzl_4wo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzm_4x8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzn_4xd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzo_4xc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzp_4xg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzq_4xl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzr_4xm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzs_4xk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5bzt_4xj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c0k_4wk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c0l_4wj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c1l_da8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c1l_gdu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c1m_4vo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c1q_4yk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c1r_51n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c1w_4xs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c24_4xo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c25_639.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c26_50h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c27_50j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c28_4xv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c29_4xy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c2a_4y2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c2h_4px.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c37_4xn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c3a_urm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c3h_4xe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c3k_4xf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c4e_4ya.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c4g_bqr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c5e_52m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c5p_0e0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c5q_g9w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c65_y01.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c7a_4ye.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c7b_4yd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c7c_4yc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c7d_4yf.sdf 177: ok 1 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) 177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) 177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) 177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) 177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) 177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) 177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) 177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) 177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) 177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) 177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) 177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) 177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) 177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) 177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) 177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) 177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) 177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) 177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) 177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) 177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) 177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) 177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) 177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) 177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) 177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) 177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) 177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) 177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) 177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) 177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) 177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) 177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) 177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) 177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) 177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) 177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) 177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5c7n_bmf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c7v_pyc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c83_4yn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c84_4yl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c85_4yo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c87_4ys.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c89_4yt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c8k_4yv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c8m_4yw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c8n_4yx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c8y_pn6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c9c_4z5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c9r_4yz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c9u_4z1.sdf 177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) 177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) 177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) 177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) 177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) 177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) 177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) 177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) 177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) 177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) 177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) 177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) 177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) 177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) 177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) 177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) 177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) 177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) 177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) 177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) 177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) 177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) 177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) 177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) 177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) 177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) 177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) 177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) 177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) 177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) 177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) 177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) 177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) 177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) 177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) 177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) 177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) 177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) 177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) 177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) 177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) 177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) 177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) 177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) 177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) 177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) 177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) 177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) 177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) 177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) 177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) 177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) 177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) 177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) 177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) 177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) 177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) 177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) 177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) 177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) 177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) 177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) 177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) 177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) 177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) 177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) 177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) 177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) 177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) 177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) 177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) 177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) 177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) 177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) 177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) 177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) 177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) 177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) 177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) 177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) 177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) 177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) 177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) 177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) 177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) 177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) 177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) 177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) 177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) 177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) 177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) 177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) 177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) 177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) 177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) 177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) 177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) 177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) 177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5c9w_4z3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c9x_4z4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5c9z_4z2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ca0_lxl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ca1_nzo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cah_4za.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cak_4z9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cal_4z8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5can_4zb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cao_4zg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cap_4zh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5caq_4zj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cav_4zq.sdf 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) 177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) 177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) 177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) 177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) 177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) 177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) 177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) 177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) 177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) 177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) 177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) 177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) 177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) 177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) 177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) 177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) 177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) 177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) 177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) 177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) 177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) 177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) 177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) 177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) 177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) 177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) 177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) 177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) 177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) 177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) 177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) 177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) 177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) 177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) 177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) 177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) 177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) 177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) 177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) 177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) 177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) 177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) 177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) 177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) 177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) 177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) 177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) 177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) 177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) 177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) 177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) 177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) 177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) 177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) 177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) 177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) 177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) 177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) 177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 2 # gradients 177: ok 3 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45) 177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10) 177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03) 177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00) 177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00) 177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05) 177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03) 177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16) 177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14) 177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02) 177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01) 177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00) 177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00) 177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01) 177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00) 177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01) 177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00) 177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00) 177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04) 177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00) 177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01) 177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5cb4_tiv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cbb_4zf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cbi_4zc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cbj_4zd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cbr_4zk.sdf 177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00) 177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06) 177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01) 177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37) 177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00) 177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00) 177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02) 177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01) 177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00) 177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00) 177: ok 4 # gradients 177: ok 5 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12) 177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45) 177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05) 177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00) 177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00) 177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10) 177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37) 177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02) 177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04) 177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04) 177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02) 177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00) 177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00) 177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05) 177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04) 177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04) 177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5cbs_e42.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cbt_4zl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cbu_4zm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cbv_4zp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cbw_4zo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cc2_cka.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cc3_4zu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cc5_ico.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cc6_4zv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cc9_ddf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ccl_4zw.sdf 177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00) 177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08) 177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46) 177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00) 177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00) 177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00) 177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04) 177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00) 177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03) 177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00) 177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00) 177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04) 177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00) 177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04) 177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00) 177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00) 177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33) 177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39) 177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04) 177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00) 177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00) 177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15) 177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18) 177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07) 177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00) 177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00) 177: ok 6 # gradients 177: ok 7 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10) 177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15) 177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12) 177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00) 177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00) 177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01) 177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02) 177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03) 177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04) 177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04) 177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04) 177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00) 177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00) 177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07) 177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18) 177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14) 177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00) 177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00) 177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16) 177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73) 177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00) 177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00) 177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00) 177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55) 177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06) 177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02) 177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00) 177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00) 177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03) 177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03) 177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01) 177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00) 177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00) 177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17) 177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26) 177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00) 177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00) 177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00) 177: ok 8 # gradients 177: ok 9 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01) 177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01) 177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03) 177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26) 177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02) 177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09) 177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00) 177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00) 177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26) 177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19) 177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09) 177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00) 177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00) 177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28) 177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08) 177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07) 177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00) 177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00) 177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05) 177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00) 177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00) 177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01) 177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01) 177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05) 177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00) 177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00) 177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01) 177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01) 177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05) 177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00) 177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00) 177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15) 177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00) 177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01) 177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00) 177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00) 177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01) 177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01) 177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05) 177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00) 177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00) 177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01) 177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01) 177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05) 177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00) 177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00) 177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08) 177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00) 177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11) 177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00) 177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00) 177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01) 177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01) 177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05) 177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ccm_4zx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ccn_4zz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ccq_502.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ccr_4zt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ccs_c4y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ccz_50c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cdm_54q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cdo_50m.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00) 177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00) 177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07) 177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00) 177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09) 177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00) 177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00) 177: ok 10 # gradients 177: ok 11 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00) 177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00) 177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00) 177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05) 177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02) 177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01) 177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00) 177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00) 177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05) 177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16) 177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01) 177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00) 177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00) 177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00) 177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06) 177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00) 177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02) 177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00) 177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00) 177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00) 177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01) 177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01) 177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02) 177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00) 177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00) 177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01) 177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01) 177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02) 177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00) 177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00) 177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09) 177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00) 177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00) 177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01) 177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01) 177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02) 177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00) 177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00) 177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01) 177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01) 177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02) 177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00) 177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00) 177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02) 177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00) 177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02) 177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5cdo_53l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cdo_53m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ce1_50k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ce3_adp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ceh_50p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cei_50r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ceo_50d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cep_50e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ceq_50f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cew_6mw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cf4_50y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cf5_50w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cf6_50o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cf8_50v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cfb_sy9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cfw_53w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cg4_6uv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cga_kp6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cgb_51c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cgc_51d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cgd_51e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cge_51f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cgj_51m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cgq_f9f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5chk_55r.sdf 177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) 177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) 177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) 177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) 177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) 177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) 177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) 177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) 177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) 177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) 177: ok 12 # gradients 177: ok 13 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) 177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) 177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) 177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) 177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) 177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) 177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) 177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) 177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) 177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) 177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) 177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) 177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) 177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) 177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) 177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) 177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) 177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) 177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) 177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) 177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) 177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) 177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) 177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) 177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) 177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) 177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) 177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ci7_51w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ci9_549.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cic_51r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ciy_3dr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cj6_51y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cjf_520.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cjm_4wl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cjn_52f.sdf 177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) 177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) 177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) 177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) 177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) 177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) 177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) 177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) 177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) 177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) 177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) 177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) 177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) 177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) 177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) 177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) 177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) 177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) 177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) 177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) 177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) 177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) 177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) 177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) 177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) 177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) 177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) 177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) 177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) 177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) 177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) 177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) 177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) 177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) 177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) 177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5cks_52l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cl0_u5p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5clp_42j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cna_mma.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cnk_ggl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cnm_52q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5coi_55k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cok_52u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5con_52w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5coo_52z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cop_53f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5coq_tcu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5coy_swe.sdf 177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) 177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) 177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) 177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) 177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) 177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) 177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) 177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) 177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) 177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) 177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) 177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) 177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) 177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) 177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) 177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) 177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) 177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) 177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) 177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) 177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) 177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) 177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) 177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) 177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) 177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) 177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) 177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) 177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) 177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) 177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) 177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) 177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) 177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) 177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) 177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) 177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5cp5_eb0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cp9_6o5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cpe_eb2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cpf_53k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cph_evo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cpp_ado.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cpr_539.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cq3_53b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cq4_53c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cq7_53g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cq8_ac6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cqj_53q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cqt_eb3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cqu_jrj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cr7_5wo.sdf 177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) 177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) 177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) 177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) 177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) 177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) 177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) 177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) 177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) 177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) 177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) 177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) 177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) 177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) 177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) 177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) 177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) 177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) 177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) 177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) 177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) 177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) 177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) 177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) 177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) 177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) 177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) 177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) 177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) 177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) 177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) 177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) 177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) 177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) 177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) 177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) 177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5crz_eb7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cs6_k82.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cs8_eb8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5csh_54e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cso_ctn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5csv_gab.sdf 61: /<>/test/files/../pdb_ligands_sdf/5csx_54j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ct0_54p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ct3_54o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ct7_55j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ctb_57j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ctc_57k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cte_57l.sdf 177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) 177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) 177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) 177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) 177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) 177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) 177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) 177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) 177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) 177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) 177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) 177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) 177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) 177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) 177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) 177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) 177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) 177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) 177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) 177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) 177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) 177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) 177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) 177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) 177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) 177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) 177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) 177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) 177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) 177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) 177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) 177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5ctl_eb9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cto_ntd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ctu_54x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ctw_55d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ctx_55g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cty_55h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cu0_54r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cu2_54g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cu4_54s.sdf 177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) 177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00) 177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01) 177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01) 177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00) 177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00) 177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00) 177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01) 177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01) 177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00) 177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00) 177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09) 177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08) 177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12) 177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00) 177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00) 177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08) 177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06) 177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01) 177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00) 177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00) 177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07) 177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00) 177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03) 177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07) 177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00) 177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00) 177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00) 177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11) 177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01) 177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00) 177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) 177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) 177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5cu8_54t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cua_54u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cub_54v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cuc_54w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cue_54y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cug_tyz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cur_bm0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cvf_54z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cvj_n7i.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cvu_55b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cx9_551.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cxa_55l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cxh_55m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cxr_byz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cxy_55t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cxz_55u.sdf 177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) 177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) 177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) 177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01) 177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03) 177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00) 177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00) 177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00) 177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04) 177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13) 177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00) 177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03) 177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01) 177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00) 177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00) 177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03) 177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01) 177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02) 177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02) 177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00) 177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00) 177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00) 177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04) 177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11) 177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00) 177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00) 177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00) 177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01) 177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01) 177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00) 177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00) 177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00) 177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03) 177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02) 177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00) 177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01) 177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00) 177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00) 177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) 177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) 177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5cy3_55y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5cy9_e0a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5czk_57z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d0c_e0b.sdf 177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) 177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) 177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) 177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00) 177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06) 177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00) 177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00) 177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06) 177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00) 177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00) 177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00) 177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05) 177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00) 177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00) 177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04) 177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00) 177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00) 177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00) 177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03) 177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00) 177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00) 177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08) 177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00) 177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00) 177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00) 177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06) 177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05) 177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04) 177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00) 177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00) 177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05) 177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01) 177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05) 177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00) 177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00) 177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24) 177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) 177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) 177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5d10_563.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d12_g97.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d1s_56q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d1t_56r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d1u_56p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d21_56n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d24_l26.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d25_56m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d26_l28.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d29_5q1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d2b_56o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d2t_6vp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d3h_57g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d3j_l33.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d3l_57f.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) 177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) 177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05) 177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03) 177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06) 177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00) 177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00) 177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61) 177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56) 177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01) 177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00) 177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00) 177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13) 177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03) 177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03) 177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00) 177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00) 177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25) 177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21) 177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04) 177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00) 177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00) 177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10) 177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28) 177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00) 177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00) 177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00) 177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16) 177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16) 177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01) 177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) 177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5d3n_l40.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d3p_57e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d3r_57c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d3s_579.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d3t_56y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d41_57n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d45_57p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d47_l19.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d48_l96.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d4a_57q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d5a_bu1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d5q_57o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d69_57t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d6p_57u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d6q_57v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d6r_en0.sdf 177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09) 177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07) 177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01) 177: torsion ( 1.423, -0.373, -0.128) ( 1.423, -0.373, -0.128) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.032, 0.080, 6.647) ( 7.033, 0.080, 6.647) ( 0.01, 0.00, 0.00) 177: electro ( 0.153, 0.879, 0.657) ( 0.153, 0.879, 0.657) ( 0.00, 0.00, 0.00) 177: 57 ( -0.993, 9.172, 6.879) ( -0.990, 9.180, 6.888) ( 0.32, 0.09, 0.12) 177: bond ( -0.691, 10.301, 11.010) ( -0.691, 10.308, 11.018) ( 0.01, 0.06, 0.07) 177: angle ( 1.902, -2.517, 2.472) ( 1.905, -2.516, 2.473) ( 0.13, 0.04, 0.04) 177: torsion ( -1.228, 1.073, -1.081) ( -1.228, 1.073, -1.081) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.546, 0.031, -5.692) ( -0.545, 0.031, -5.692) ( 0.03, 0.00, 0.00) 177: electro ( -0.430, 0.284, 0.170) ( -0.430, 0.284, 0.170) ( 0.00, 0.00, 0.00) 177: 58 ( -3.180, -10.598, 1.768) ( -3.177, -10.591, 1.778) ( 0.08, 0.07, 0.56) 177: bond ( -0.166, -6.219, 7.992) ( -0.166, -6.213, 8.001) ( 0.00, 0.09, 0.11) 177: angle ( -4.819, -4.069, -3.260) ( -4.816, -4.067, -3.259) ( 0.05, 0.04, 0.03) 177: torsion ( 1.374, -1.374, -1.038) ( 1.374, -1.374, -1.038) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.903, 1.531, -0.692) ( 0.903, 1.531, -0.692) ( 0.01, 0.00, 0.00) 177: electro ( -0.471, -0.467, -1.234) ( -0.471, -0.467, -1.234) ( 0.00, 0.00, 0.00) 177: 59 ( -1.672, -1.065, -14.649) ( -1.669, -1.057, -14.640) ( 0.19, 0.73, 0.06) 177: bond ( 1.255, 11.287, -12.325) ( 1.255, 11.294, -12.318) ( 0.01, 0.06, 0.06) 177: angle ( -0.945, 0.841, 0.675) ( -0.942, 0.842, 0.676) ( 0.24, 0.09, 0.06) 177: torsion ( 2.095, -1.868, -1.500) ( 2.095, -1.868, -1.500) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.139, -11.853, -2.429) ( -4.138, -11.853, -2.428) ( 0.01, 0.00, 0.00) 177: electro ( 0.062, 0.529, 0.929) ( 0.062, 0.529, 0.929) ( 0.00, 0.00, 0.00) 177: 60 ( 4.180, 0.851, 15.801) ( 4.183, 0.856, 15.812) ( 0.08, 0.44, 0.07) 177: bond ( 1.295, 8.702, 15.115) ( 1.295, 8.705, 15.125) ( 0.01, 0.04, 0.07) 177: angle ( 15.182, -5.824, 2.050) ( 15.184, -5.823, 2.051) ( 0.02, 0.03, 0.02) 177: torsion ( -1.577, 2.708, -1.424) ( -1.577, 2.708, -1.424) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-10.178, -4.507, -0.246) (-10.177, -4.507, -0.246) ( 0.01, 0.00, 0.00) 177: electro ( -0.543, -0.228, 0.305) ( -0.543, -0.228, 0.305) ( 0.00, 0.00, 0.00) 177: 61 ( -3.607, -11.430, -21.611) ( -3.604, -11.416, -21.608) ( 0.08, 0.11, 0.02) 177: bond ( 0.549, -8.292, 2.402) ( 0.549, -8.280, 2.403) ( 0.01, 0.16, 0.05) 177: angle ( -2.924, -5.064, -16.780) ( -2.921, -5.064, -16.778) ( 0.08, 0.00, 0.01) 177: torsion ( -0.304, -2.407, -8.223) ( -0.304, -2.407, -8.223) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.536, 3.527, 1.222) ( -1.536, 3.527, 1.222) ( 0.02, 0.00, 0.00) 177: electro ( 0.607, 0.806, -0.231) ( 0.607, 0.806, -0.231) ( 0.00, 0.00, 0.00) 177: 62 (-13.552, 3.271, -1.933) (-13.548, 3.282, -1.929) ( 0.02, 0.35, 0.23) 177: bond ( -3.163, 10.307, -4.939) ( -3.162, 10.318, -4.937) ( 0.03, 0.10, 0.05) 177: angle ( -7.456, 1.314, 7.520) ( -7.454, 1.314, 7.522) ( 0.03, 0.04, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5d7a_58c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d7c_57w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d7d_57x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d7q_4i5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d7r_57y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d7x_xz8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d85_p1t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d9f_58g.sdf 177: torsion ( -2.471, -0.439, 0.665) ( -2.471, -0.439, 0.665) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.193, -8.816, -5.036) ( -1.193, -8.816, -5.036) ( 0.01, 0.00, 0.00) 177: electro ( 0.732, 0.904, -0.144) ( 0.732, 0.904, -0.144) ( 0.00, 0.00, 0.00) 177: 63 ( -1.642, 0.072, 7.768) ( -1.638, 0.075, 7.781) ( 0.26, 0.02, 0.16) 177: bond ( 3.501, 1.811, 9.381) ( 3.502, 1.811, 9.393) ( 0.05, 0.03, 0.13) 177: angle (-11.516, 2.354, 3.839) (-11.514, 2.356, 3.839) ( 0.02, 0.09, 0.01) 177: torsion ( 1.522, 1.177, -0.795) ( 1.522, 1.177, -0.795) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.241, -6.128, -4.764) ( 3.241, -6.128, -4.764) ( 0.01, 0.00, 0.00) 177: electro ( 1.610, 0.859, 0.107) ( 1.610, 0.859, 0.107) ( 0.00, 0.00, 0.00) 177: 64 ( 3.493, 9.960, 4.207) ( -nan, -nan, -nan) ( nan, nan, nan) 177: bond ( 0.723, 7.398, -1.973) ( 0.723, 7.412, -1.972) ( 0.01, 0.19, 0.05) 177: angle ( -0.023, 0.127, 0.468) ( -0.023, 0.127, 0.470) ( 0.00, 0.00, 0.09) 177: torsion ( 1.495, -0.118, 0.105) ( 1.495, -0.118, 0.105) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) 177: electro ( 1.298, 2.553, 5.608) ( 1.298, 2.553, 5.608) ( 0.00, 0.00, 0.00) 177: 65 (-32.705, 0.634, 27.276) ( -nan, -nan, -nan) ( nan, nan, nan) 177: bond (-43.371, -7.007, 0.973) (-43.356, -7.006, 0.974) ( 0.03, 0.01, 0.02) 177: angle ( 0.668, -1.382, 19.777) ( 0.668, -1.382, 19.779) ( 0.00, 0.00, 0.01) 177: torsion ( -0.829, 5.186, 0.390) ( -0.829, 5.186, 0.390) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) 177: electro ( 10.828, 3.837, 6.135) ( 10.828, 3.837, 6.135) ( 0.00, 0.00, 0.00) 177: ok 14 # gradients 177: ok 15 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-26.341, 179.695, 84.974) (-26.307, 179.722, 84.987) ( 0.13, 0.02, 0.02) 177: bond (-80.184, 67.240, 27.668) (-80.158, 67.259, 27.676) ( 0.03, 0.03, 0.03) 177: angle ( 50.759, 104.743, 70.672) ( 50.767, 104.749, 70.675) ( 0.02, 0.01, 0.00) 177: torsion ( 2.429, 7.968, -13.505) ( 2.429, 7.969, -13.502) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.643, -0.252, 0.142) ( 0.643, -0.252, 0.142) ( 0.00, 0.00, 0.00) 177: electro ( 0.012, -0.003, -0.004) ( 0.012, -0.003, -0.004) ( 0.00, 0.00, 0.00) 177: 2 (-221.600, -93.476, -82.982) (-221.567, -93.449, -82.969) ( 0.02, 0.03, 0.02) 177: bond (-162.222, -46.795, -64.231) (-162.197, -46.775, -64.224) ( 0.02, 0.04, 0.01) 177: angle (-55.886, -36.407, -31.703) (-55.878, -36.401, -31.700) ( 0.01, 0.02, 0.01) 177: torsion ( -3.084, -8.383, 14.257) ( -3.084, -8.381, 14.262) ( 0.01, 0.02, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.426, -1.691, -1.215) ( -0.426, -1.691, -1.215) ( 0.00, 0.00, 0.00) 177: electro ( 0.018, -0.201, -0.091) ( 0.018, -0.201, -0.091) ( 0.00, 0.00, 0.00) 177: 3 (733.756, -926.168, -450.739) (733.785, -926.141, -450.725) ( 0.00, 0.00, 0.00) 177: bond (715.451, -934.338, -440.862) (715.477, -934.316, -440.850) ( 0.00, 0.00, 0.00) 177: angle ( 16.605, -5.824, 12.516) ( 16.607, -5.819, 12.517) ( 0.02, 0.08, 0.01) 177: torsion ( 4.699, 13.992, -22.724) ( 4.699, 13.993, -22.722) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.952, 0.158, 0.563) ( -2.951, 0.158, 0.563) ( 0.00, 0.00, 0.00) 177: electro ( -0.047, -0.157, -0.233) ( -0.047, -0.157, -0.233) ( 0.00, 0.00, 0.00) 177: 4 (-544.374, 1014.483, 533.741) (-544.344, 1014.503, 533.751) ( 0.01, 0.00, 0.00) 177: bond (-540.835, 1016.531, 533.608) (-540.805, 1016.551, 533.618) ( 0.01, 0.00, 0.00) 177: angle ( -0.021, -0.029, -0.009) ( -0.021, -0.029, -0.009) ( 0.00, 0.00, 0.00) 177: torsion ( -1.023, -3.191, 1.716) ( -1.023, -3.190, 1.716) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.669, 1.628, -1.464) ( -1.669, 1.628, -1.463) ( 0.00, 0.01, 0.00) 177: electro ( -0.826, -0.456, -0.110) ( -0.826, -0.456, -0.110) ( 0.00, 0.00, 0.00) 177: 5 (-93.744, -300.514, -176.809) (-93.716, -300.491, -176.798) ( 0.03, 0.01, 0.01) 177: bond ( 6.436, -205.333, -129.111) ( 6.461, -205.313, -129.103) ( 0.38, 0.01, 0.01) 177: angle (-90.395, -87.897, -67.119) (-90.392, -87.894, -67.117) ( 0.00, 0.00, 0.00) 177: torsion ( -3.711, -12.855, 20.305) ( -3.711, -12.855, 20.306) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.999, 3.743, -2.154) ( -4.999, 3.743, -2.154) ( 0.00, 0.00, 0.00) 177: electro ( -1.075, 1.829, 1.270) ( -1.075, 1.828, 1.270) ( 0.00, 0.00, 0.00) 177: 6 (488.052, -1161.301, 137.157) (488.083, -1161.275, 137.161) ( 0.01, 0.00, 0.00) 177: bond (484.183, -1164.859, 131.653) (484.214, -1164.833, 131.657) ( 0.01, 0.00, 0.00) 177: angle ( 0.022, 0.028, 0.008) ( 0.022, 0.028, 0.008) ( 0.00, 0.00, 0.00) 177: torsion ( 1.048, 3.836, 6.817) ( 1.048, 3.836, 6.818) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.975, -0.747, -1.547) ( 1.975, -0.747, -1.547) ( 0.00, 0.01, 0.00) 177: electro ( 0.824, 0.441, 0.225) ( 0.824, 0.441, 0.225) ( 0.00, 0.00, 0.00) 177: 7 (120.329, 342.533, -45.999) (120.358, 342.564, -45.996) ( 0.02, 0.01, 0.01) 177: bond ( 8.785, 239.921, -25.604) ( 8.810, 239.948, -25.604) ( 0.29, 0.01, 0.00) 177: angle (105.569, 108.819, -18.888) (105.572, 108.823, -18.887) ( 0.00, 0.00, 0.00) 177: torsion ( -0.854, -1.117, 0.334) ( -0.854, -1.116, 0.336) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.877, -2.849, -2.436) ( 5.877, -2.848, -2.436) ( 0.00, 0.00, 0.00) 177: electro ( 0.952, -2.242, 0.595) ( 0.952, -2.242, 0.595) ( 0.00, 0.00, 0.00) 177: 8 ( 9.605, -199.227, 26.960) ( 9.640, -199.192, 26.965) ( 0.37, 0.02, 0.02) 177: bond ( 76.676, -75.909, 3.494) ( 76.703, -75.882, 3.494) ( 0.04, 0.04, 0.00) 177: angle (-66.537, -124.364, 14.394) (-66.528, -124.356, 14.394) ( 0.01, 0.01, 0.00) 177: torsion ( 0.153, 0.851, 8.951) ( 0.153, 0.851, 8.955) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.677, 0.189, 0.125) ( -0.677, 0.189, 0.125) ( 0.00, 0.00, 0.00) 177: electro ( -0.011, 0.005, -0.004) ( -0.011, 0.005, -0.004) ( 0.00, 0.00, 0.00) 177: 9 (234.083, 110.808, -5.687) (234.117, 110.843, -5.681) ( 0.01, 0.03, 0.09) 177: bond (168.822, 63.419, -12.849) (168.848, 63.446, -12.850) ( 0.02, 0.04, 0.00) 177: angle ( 64.031, 43.820, -7.539) ( 64.039, 43.829, -7.540) ( 0.01, 0.02, 0.00) 177: torsion ( 0.607, 1.401, 15.070) ( 0.607, 1.401, 15.076) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.642, 1.953, -0.380) ( 0.642, 1.953, -0.380) ( 0.00, 0.00, 0.00) 177: electro ( -0.018, 0.214, 0.012) ( -0.018, 0.214, 0.012) ( 0.00, 0.00, 0.00) 177: 10 (-703.642, 1063.270, -121.206) (-703.612, 1063.304, -121.199) ( 0.00, 0.00, 0.01) 177: bond (-668.979, 1057.194, -118.164) (-668.952, 1057.223, -118.160) ( 0.00, 0.00, 0.00) 177: angle (-36.514, 9.643, 24.582) (-36.512, 9.649, 24.582) ( 0.01, 0.06, 0.00) 177: torsion ( -0.835, -3.339, -28.417) ( -0.835, -3.339, -28.415) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.621, -0.462, 0.922) ( 2.621, -0.462, 0.922) ( 0.00, 0.00, 0.00) 177: electro ( 0.065, 0.232, -0.128) ( 0.065, 0.232, -0.128) ( 0.00, 0.00, 0.00) 177: 11 (-92.037, -219.425, 15.503) (-92.011, -219.395, 15.528) ( 0.03, 0.01, 0.16) 177: bond (-44.807, -79.240, 7.516) (-44.789, -79.219, 7.535) ( 0.04, 0.03, 0.25) 177: angle (-49.035, -135.591, 4.959) (-49.028, -135.582, 4.965) ( 0.02, 0.01, 0.11) 177: torsion ( 0.089, 0.165, 2.005) ( 0.089, 0.165, 2.006) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.297, -4.237, 1.078) ( 1.297, -4.237, 1.078) ( 0.01, 0.00, 0.00) 177: electro ( 0.420, -0.522, -0.056) ( 0.420, -0.522, -0.056) ( 0.00, 0.00, 0.00) 177: 12 ( -8.510, 24.281, -8.300) ( -8.498, 24.288, -8.299) ( 0.14, 0.03, 0.01) 177: bond ( 3.190, 1.811, -0.170) ( 3.201, 1.815, -0.170) ( 0.35, 0.20, 0.00) 177: angle (-13.096, 23.042, -0.548) (-13.096, 23.044, -0.548) ( 0.01, 0.01, 0.01) 177: torsion ( -0.096, -0.535, -7.539) ( -0.096, -0.535, -7.538) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.157, 0.114, 0.005) ( -0.157, 0.114, 0.005) ( 0.00, 0.00, 0.00) 177: electro ( 1.650, -0.151, -0.048) ( 1.650, -0.151, -0.048) ( 0.00, 0.00, 0.00) 177: 13 (-29.862, -44.197, 2.041) (-29.853, -44.188, 2.043) ( 0.03, 0.02, 0.08) 177: bond ( 5.580, -5.166, 0.418) ( 5.588, -5.160, 0.418) ( 0.14, 0.13, 0.00) 177: angle (-36.346, -38.897, 5.727) (-36.345, -38.895, 5.727) ( 0.00, 0.01, 0.00) 177: torsion ( -0.092, -0.424, -4.005) ( -0.092, -0.424, -4.003) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.083, 0.130, -0.072) ( 1.083, 0.130, -0.072) ( 0.00, 0.00, 0.00) 177: electro ( -0.087, 0.160, -0.027) ( -0.087, 0.160, -0.027) ( 0.00, 0.00, 0.00) 177: 14 ( 94.864, 200.588, 114.433) ( 94.890, 200.617, 114.459) ( 0.03, 0.01, 0.02) 177: bond ( 41.007, 67.471, 46.997) ( 41.024, 67.492, 47.016) ( 0.04, 0.03, 0.04) 177: angle ( 56.551, 129.171, 64.070) ( 56.559, 129.179, 64.077) ( 0.01, 0.01, 0.01) 177: torsion ( -0.117, -0.306, 0.514) ( -0.117, -0.306, 0.514) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.106, 3.726, 2.744) ( -2.106, 3.726, 2.744) ( 0.00, 0.00, 0.00) 177: electro ( -0.472, 0.526, 0.108) ( -0.472, 0.526, 0.108) ( 0.00, 0.00, 0.00) 177: 15 ( 11.332, -23.890, -12.754) ( 11.343, -23.885, -12.750) ( 0.10, 0.02, 0.03) 177: bond ( -2.993, -1.390, -1.422) ( -2.983, -1.388, -1.420) ( 0.34, 0.16, 0.16) 177: angle ( 15.978, -21.946, -12.114) ( 15.979, -21.944, -12.114) ( 0.01, 0.01, 0.00) 177: torsion ( -0.194, -0.653, 1.044) ( -0.194, -0.652, 1.045) ( 0.00, 0.02, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.155, -0.116, -0.022) ( 0.155, -0.116, -0.022) ( 0.00, 0.00, 0.00) 177: electro ( -1.614, 0.215, -0.241) ( -1.614, 0.215, -0.241) ( 0.00, 0.00, 0.00) 177: 16 ( 26.763, 36.848, 27.200) ( 26.773, 36.856, 27.202) ( 0.04, 0.02, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5d9k_584.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d9l_583.sdf 61: /<>/test/files/../pdb_ligands_sdf/5d9w_asc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5da3_58v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dab_58w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5daq_58d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dav_58j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5daw_58k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dax_58l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5db0_58p.sdf 177: bond ( -5.931, 4.794, 1.716) ( -5.922, 4.800, 1.717) ( 0.14, 0.11, 0.04) 177: angle ( 33.396, 31.558, 26.977) ( 33.398, 31.559, 26.977) ( 0.00, 0.00, 0.00) 177: torsion ( 0.258, 0.709, -1.097) ( 0.258, 0.710, -1.095) ( 0.00, 0.03, 0.11) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.068, -0.086, -0.304) ( -1.068, -0.086, -0.304) ( 0.00, 0.00, 0.00) 177: electro ( 0.107, -0.127, -0.093) ( 0.107, -0.127, -0.093) ( 0.00, 0.00, 0.00) 177: 17 ( 39.771, 101.216, 64.066) ( 39.773, 101.229, 64.071) ( 0.01, 0.01, 0.01) 177: bond (-11.976, 98.669, 56.715) (-11.975, 98.681, 56.720) ( 0.01, 0.01, 0.01) 177: angle ( 48.261, 1.230, 8.049) ( 48.263, 1.230, 8.049) ( 0.00, 0.00, 0.00) 177: torsion ( 0.146, 0.573, -0.966) ( 0.146, 0.573, -0.965) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.339, 0.040, 0.283) ( 0.339, 0.040, 0.283) ( 0.00, 0.00, 0.00) 177: electro ( 3.000, 0.705, -0.016) ( 3.000, 0.705, -0.016) ( 0.00, 0.00, 0.00) 177: 18 (-53.140, -113.275, 31.092) (-53.138, -113.259, 31.093) ( 0.00, 0.01, 0.00) 177: bond ( 4.991, -112.248, 19.822) ( 4.991, -112.231, 19.823) ( 0.01, 0.01, 0.01) 177: angle (-55.366, -1.628, 4.725) (-55.364, -1.628, 4.725) ( 0.00, 0.00, 0.00) 177: torsion ( 0.578, 1.299, 7.208) ( 0.578, 1.299, 7.209) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.375, -0.137, 0.175) ( -0.375, -0.137, 0.175) ( 0.00, 0.00, 0.00) 177: electro ( -2.967, -0.562, -0.839) ( -2.967, -0.562, -0.839) ( 0.00, 0.00, 0.00) 177: 19 (-37.239, -77.614, -48.643) (-37.232, -77.608, -48.638) ( 0.02, 0.01, 0.01) 177: bond ( 30.052, -29.778, -24.026) ( 30.058, -29.773, -24.023) ( 0.02, 0.02, 0.02) 177: angle (-68.561, -48.606, -25.545) (-68.559, -48.605, -25.544) ( 0.00, 0.00, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.009, 1.029, 1.006) ( 1.009, 1.029, 1.006) ( 0.00, 0.00, 0.00) 177: electro ( 0.260, -0.259, -0.078) ( 0.260, -0.259, -0.078) ( 0.00, 0.00, 0.00) 177: 20 (-37.541, -23.181, -49.158) (-37.534, -23.177, -49.150) ( 0.02, 0.02, 0.02) 177: bond (-33.425, 15.800, -36.942) (-33.419, 15.801, -36.934) ( 0.02, 0.01, 0.02) 177: angle ( -4.258, -39.416, -13.011) ( -4.257, -39.414, -13.010) ( 0.02, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.023, 0.938, 1.148) ( -0.023, 0.938, 1.148) ( 0.00, 0.00, 0.00) 177: electro ( 0.165, -0.503, -0.353) ( 0.165, -0.503, -0.353) ( 0.00, 0.00, 0.00) 177: 21 (-29.750, -59.500, -4.073) (-29.744, -59.493, -4.066) ( 0.02, 0.01, 0.16) 177: bond (-27.296, -32.763, 28.653) (-27.292, -32.757, 28.657) ( 0.02, 0.02, 0.02) 177: angle ( -2.475, -26.642, -32.810) ( -2.474, -26.640, -32.808) ( 0.05, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.103, 0.375, 0.081) ( 0.103, 0.375, 0.081) ( 0.00, 0.00, 0.00) 177: electro ( -0.081, -0.470, 0.003) ( -0.081, -0.470, 0.003) ( 0.00, 0.00, 0.00) 177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) 177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) 177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5db1_58o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5db2_58r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5db3_58q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dbi_xog.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dbm_58n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dch_1yo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dcu_teg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dcz_59b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dd9_59k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dda_59m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ddb_59q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ddc_59v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ddd_59x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dde_5a0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ddf_5a1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ddl_5au.sdf 61: /<>/test/files/../pdb_ligands_sdf/5de1_59d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5del_d59.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dew_59n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dey_59t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5df1_58x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5df9_59j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dfd_59e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dfp_59u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dg5_5b4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dg8_dz4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dgh_5a3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dgi_5a2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dgj_v64.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dgm_59z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dgn_59y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dgs_5a7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dgu_5b7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dgw_5b5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dh3_5bs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dh4_5av.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dh5_5ay.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dhg_dgv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dhh_dgw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dhj_5e5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dhp_5aq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dhq_5ak.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dhr_5aj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dhs_5ag.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dht_5a9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dhu_5a8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dhw_5bq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5di1_5df.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dia_5e6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5diq_5b9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dit_5b8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5diu_5bg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5div_5bh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dj5_gr2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5djp_5bj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5djr_5bk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5djv_5bl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dk4_5bx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dk9_5cc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dkb_5c9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dkc_5bw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dke_5c8.sdf 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) 177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00) 177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03) 177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02) 177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00) 177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01) 177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02) 177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00) 177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00) 177: ok 16 # gradients 177: ok 17 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05) 177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09) 177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09) 177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) 61: /<>/test/files/../pdb_ligands_sdf/5dkg_5c7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dkh_5c0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dkq_5d0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dkr_5cz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dks_5c6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dl1_5c2.sdf 177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 5 (-127.758, 175.179, -201.805) (-127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, 167.839, -204.493) (-105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, 0.417, 0.081) ( -0.030, 0.425, 0.086) ( 0.03, 0.36, 0.04) 177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, 6.864, 2.694) (-22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 6 (-127.758, -175.256, -201.805) (-127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, -167.895, -204.493) (-105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, -0.434, 0.081) ( -0.030, -0.425, 0.086) ( 0.03, 0.38, 0.04) 177: torsion ( 0.072, -0.062, -0.086) ( 0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, -6.865, 2.694) (-22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 7 (-280.461, 79.113, -45.579) (-280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, 65.096, -61.045) (-269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, 0.172, -0.097) ( 0.379, 0.180, -0.092) ( 0.27, 0.15, 0.05) 177: torsion ( 0.076, 0.077, 0.128) ( 0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, 13.768, 15.435) (-11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 8 (-280.461, -79.182, -45.579) (-280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, -65.145, -61.045) (-269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, -0.189, -0.097) ( 0.379, -0.180, -0.092) ( 0.27, 0.16, 0.05) 177: torsion ( 0.076, -0.079, 0.128) ( 0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, -13.769, 15.435) (-11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, -0.092, 0.023) ( 0.425, -0.086, 0.030) ( 0.36, 0.05, 0.02) 177: torsion ( 0.059, 0.081, -0.075) ( 0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, -2.694, 22.265) ( 6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 10 ( 45.542, 280.385, 79.113) ( 45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, 269.764, 65.096) ( 61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, -0.386, 0.172) ( 0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) 177: torsion ( -0.134, -0.078, 0.077) ( -0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, 11.087, 13.768) (-15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5dl4_5c4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dlt_5jk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dlw_5d5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dlw_nkp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dlx_5d2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dlz_5d1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dmc_5dh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dmf_5dg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dnl_5dl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dnx_5ld.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dog_5dt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5doh_5du.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dp0_5es.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dpe_5h8.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, 0.372, 0.172) ( 0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) 177: torsion ( -0.134, 0.076, 0.077) ( -0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, -11.087, 13.768) (-15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 12 (175.179, -201.805, 127.701) (175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, -204.493, 105.488) (167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, 0.081, 0.023) ( 0.425, 0.086, 0.030) ( 0.36, 0.04, 0.02) 177: torsion ( 0.059, -0.086, -0.075) ( 0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, 2.694, 22.265) ( 6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 13 (201.756, -127.758, -175.256) (201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, -105.528, -167.895) (204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, -0.037, -0.434) ( -0.086, -0.030, -0.425) ( 0.05, 0.03, 0.38) 177: torsion ( 0.081, 0.072, -0.062) ( 0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, -22.266, -6.865) ( -2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 14 (-79.182, 45.542, -280.461) (-79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, 61.024, -269.822) (-65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, 0.087, 0.372) ( -0.180, 0.092, 0.379) ( 0.16, 0.05, 0.27) 177: torsion ( -0.079, -0.134, 0.076) ( -0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, -15.435, -11.087) (-13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 15 (201.756, -127.758, 175.179) (201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, -105.528, 167.839) (204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, -0.037, 0.417) ( -0.086, -0.030, 0.425) ( 0.05, 0.03, 0.36) 177: torsion ( 0.081, 0.072, 0.059) ( 0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 16 (-252.054, 153.584, -0.039) (-252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (-231.402, 164.441, -0.027) (-231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( -0.078, 0.245, -0.010) ( -0.070, 0.248, 0.000) ( 0.06, 0.08, 0.01) 177: torsion ( 0.027, 0.087, -0.001) ( 0.028, 0.091, -0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5dpf_5h9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dpx_l3b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dq1_5hl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dq2_5ho.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dq4_5hq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dq5_5hs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dqe_5e4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dqf_cze.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dqi_dcp.sdf 177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) 177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02) 177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28) 177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27) 177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04) 177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02) 177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) 177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05) 177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) 61: /<>/test/files/../pdb_ligands_sdf/5dqq_66r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dr0_5gc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dr1_5gj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dr3_5gl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dr4_5gq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dr7_5hj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dr8_5g1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5drb_5fj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5drc_5er.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dri_5eq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5drp_5ep.sdf 61: /<>/test/files/../pdb_ligands_sdf/5drq_5em.sdf 61: /<>/test/files/../pdb_ligands_sdf/5drr_5en.sdf 177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 24 (-45.579, -280.461, 79.113) (-45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, -269.822, 65.096) (-61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, 0.372, 0.172) ( -0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) 177: torsion ( 0.128, 0.076, 0.077) ( 0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, -11.087, 13.768) ( 15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 25 (-79.182, -45.579, -280.461) (-79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, -61.045, -269.822) (-65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, -0.097, 0.372) ( -0.180, -0.092, 0.379) ( 0.16, 0.05, 0.27) 177: torsion ( -0.079, 0.128, 0.076) ( -0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, 15.435, -11.087) (-13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 26 (-175.256, -201.805, 127.701) (-175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, -204.493, 105.488) (-167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, 0.081, 0.023) ( -0.425, 0.086, 0.030) ( 0.38, 0.04, 0.02) 177: torsion ( -0.062, -0.086, -0.075) ( -0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, 2.694, 22.265) ( -6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 27 (201.756, 127.701, 175.179) (201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, 105.488, 167.839) (204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, 0.023, 0.417) ( -0.086, 0.030, 0.425) ( 0.05, 0.02, 0.36) 177: torsion ( 0.081, -0.075, 0.059) ( 0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, 22.265, 6.864) ( -2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 28 (-252.054, -153.609, -0.039) (-252.014, -153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (-231.402, -164.452, -0.027) (-231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( -0.078, -0.251, -0.010) ( -0.070, -0.248, 0.000) ( 0.06, 0.09, 0.01) 177: torsion ( 0.027, -0.095, -0.001) ( 0.028, -0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.602, 11.189, -0.001) (-20.601, 11.189, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 29 ( 79.113, -45.579, -280.461) ( 79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, -61.045, -269.822) ( 65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, -0.097, 0.372) ( 0.180, -0.092, 0.379) ( 0.15, 0.05, 0.27) 177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5drt_5eg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dry_5ek.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dsg_0hk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dsx_5ew.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dsy_uhb.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( 0.062, 0.245, -0.010) ( 0.070, 0.248, 0.000) ( 0.05, 0.08, 0.01) 177: torsion ( -0.029, 0.087, -0.001) ( -0.028, 0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.601, -11.189, -0.001) ( 20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 31 (153.584, -0.039, -252.054) (153.597, -0.000, -252.014) ( 0.01, 0.15, 0.02) 177: bond (164.441, -0.027, -231.402) (164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) 177: angle ( 0.245, -0.010, -0.078) ( 0.248, 0.000, -0.070) ( 0.08, 0.01, 0.06) 177: torsion ( 0.087, -0.001, 0.027) ( 0.091, -0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.189, -0.001, -20.602) (-11.189, -0.000, -20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 32 (-45.579, 280.385, 79.113) (-45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, 269.764, 65.096) (-61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, -0.386, 0.172) ( -0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) 177: torsion ( 0.128, -0.078, 0.077) ( 0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, 11.087, 13.768) ( 15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 33 (-79.182, -45.579, 280.385) (-79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, -61.045, 269.764) (-65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, -0.097, -0.386) ( -0.180, -0.092, -0.379) ( 0.16, 0.05, 0.28) 177: torsion ( -0.079, 0.128, -0.078) ( -0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, 15.435, 11.087) (-13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 34 (251.973, -153.609, -0.039) (252.014, -153.597, -0.000) ( 0.02, 0.01, 0.15) 177: bond (231.339, -164.452, -0.027) (231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( 0.062, -0.251, -0.010) ( 0.070, -0.248, 0.000) ( 0.05, 0.09, 0.01) 177: torsion ( -0.029, -0.095, -0.001) ( -0.028, -0.091, -0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.601, 11.189, -0.001) ( 20.601, 11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 35 (-201.805, 127.701, -175.256) (-201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, 105.488, -167.895) (-204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, 0.023, -0.434) ( 0.086, 0.030, -0.425) ( 0.04, 0.02, 0.38) 177: torsion ( -0.086, -0.075, -0.062) ( -0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5dt2_5ev.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dtj_5g8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dtm_5f4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dtq_5f6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dtr_5f7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dtw_5f9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5du4_5ff.sdf 61: /<>/test/files/../pdb_ligands_sdf/5du6_g59.sdf 61: /<>/test/files/../pdb_ligands_sdf/5du8_5fk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5duc_g51.sdf 177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) 177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, 22.265, 6.864) ( 2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 37 (-153.609, -0.039, 251.973) (-153.597, -0.000, 252.014) ( 0.01, 0.15, 0.02) 177: bond (-164.452, -0.027, 231.339) (-164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) 177: angle ( -0.251, -0.010, 0.062) ( -0.248, 0.000, 0.070) ( 0.09, 0.01, 0.05) 177: torsion ( -0.095, -0.001, -0.029) ( -0.091, -0.000, -0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, 20.601) ( 11.189, -0.000, 20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 38 (-201.805, -127.758, -175.256) (-201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, -105.528, -167.895) (-204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, -0.037, -0.434) ( 0.086, -0.030, -0.425) ( 0.04, 0.03, 0.38) 177: torsion ( -0.086, 0.072, -0.062) ( -0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, -22.266, -6.865) ( 2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 39 (-201.805, -127.758, 175.179) (-201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, -105.528, 167.839) (-204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, -0.037, 0.417) ( 0.086, -0.030, 0.425) ( 0.04, 0.03, 0.36) 177: torsion ( -0.086, 0.072, 0.059) ( -0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, -22.266, 6.864) ( 2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 40 ( 79.113, -45.579, 280.385) ( 79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, -61.045, 269.764) ( 65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, -0.097, -0.386) ( 0.180, -0.092, -0.379) ( 0.15, 0.05, 0.28) 177: torsion ( 0.077, 0.128, -0.078) ( 0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, 15.435, 11.087) ( 13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 41 (-175.256, -201.805, -127.758) (-175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, -204.493, -105.528) (-167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, 0.081, -0.037) ( -0.425, 0.086, -0.030) ( 0.38, 0.04, 0.03) 177: torsion ( -0.062, -0.086, 0.072) ( -0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, 2.694, -22.266) ( -6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 42 (-280.461, 79.113, 45.542) (-280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) 177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) 61: /<>/test/files/../pdb_ligands_sdf/5due_5fy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5duf_g7a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dug_5fv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5duh_5ft.sdf 61: /<>/test/files/../pdb_ligands_sdf/5duw_5go.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dw0_pls.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dw1_5gd.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 43 (175.179, -201.805, -127.758) (175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, -204.493, -105.528) (167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, 0.081, -0.037) ( 0.425, 0.086, -0.030) ( 0.36, 0.04, 0.03) 177: torsion ( 0.059, -0.086, 0.072) ( 0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, 2.694, -22.266) ( 6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 44 ( 45.542, 280.385, -79.182) ( 45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, 269.764, -65.145) ( 61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, -0.386, -0.189) ( 0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) 177: torsion ( -0.134, -0.078, -0.079) ( -0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, 11.087, -13.769) (-15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 45 (-45.579, 280.385, -79.182) (-45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, 269.764, -65.145) (-61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, -0.386, -0.189) ( -0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) 177: torsion ( 0.128, -0.078, -0.079) ( 0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, 11.087, -13.769) ( 15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 46 ( 45.542, -280.461, -79.182) ( 45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, -269.822, -65.145) ( 61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, 0.372, -0.189) ( 0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) 177: torsion ( -0.134, 0.076, -0.079) ( -0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, -11.087, -13.769) (-15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 47 (-127.758, -175.256, 201.756) (-127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, -167.895, 204.461) (-105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, -0.434, -0.092) ( -0.030, -0.425, -0.086) ( 0.03, 0.38, 0.05) 177: torsion ( 0.072, -0.062, 0.081) ( 0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, -6.865, -2.694) (-22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 48 (-153.609, -0.039, -252.054) (-153.597, 0.000, -252.014) ( 0.01, 0.15, 0.02) 177: bond (-164.452, -0.027, -231.402) (-164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) 177: angle ( -0.251, -0.010, -0.078) ( -0.248, 0.000, -0.070) ( 0.09, 0.01, 0.06) 177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5dwg_5g4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dwi_5g3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dwj_5j2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dwr_5h7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dwv_5j4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dx4_e0c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dx6_5gy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dx7_5h6.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, 0.087, -0.386) ( 0.180, 0.092, -0.379) ( 0.15, 0.05, 0.28) 177: torsion ( 0.077, -0.134, -0.078) ( 0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, -15.435, 11.087) ( 13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 50 (-175.256, 201.756, -127.758) (-175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, 204.461, -105.528) (-167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, -0.092, -0.037) ( -0.425, -0.086, -0.030) ( 0.38, 0.05, 0.03) 177: torsion ( -0.062, 0.081, 0.072) ( -0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, -2.694, -22.266) ( -6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 51 (-45.579, -280.461, -79.182) (-45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, -269.822, -65.145) (-61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, 0.372, -0.189) ( -0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) 177: torsion ( 0.128, 0.076, -0.079) ( 0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, -11.087, -13.769) ( 15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 52 (127.701, -175.256, 201.756) (127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, -167.895, 204.461) (105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, -0.434, -0.092) ( 0.030, -0.425, -0.086) ( 0.02, 0.38, 0.05) 177: torsion ( -0.075, -0.062, 0.081) ( -0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, -6.865, -2.694) ( 22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 53 (280.385, 79.113, 45.542) (280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, 65.096, 61.024) (269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, 0.172, 0.087) ( -0.379, 0.180, 0.092) ( 0.28, 0.15, 0.05) 177: torsion ( -0.078, 0.077, -0.134) ( -0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, 13.768, -15.435) ( 11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 54 ( -0.039, 251.973, 153.584) ( 0.000, 252.014, 153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, 231.339, 164.441) ( 0.000, 231.370, 164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, 0.062, 0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08) 177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 20.601, -11.189) ( -0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5dxh_5h2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dxk_5j1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dxm_5j0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dxq_5hz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dxu_5h5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dy4_5gn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dy5_5gr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dy7_5gt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dya_5gv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dyb_5k2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dyc_5gu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dyt_5hb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dyu_mz0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dyw_5hf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dyy_5hh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dz2_212.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dzh_5kg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5dzi_5kf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e0f_5j7.sdf 177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) 177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05) 177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03) 177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05) 177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05) 177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08) 177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: ok 18 # gradients 177: ok 19 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29) 177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06) 177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02) 177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00) 177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00) 177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04) 177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02) 177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01) 177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00) 177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00) 177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23) 177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01) 177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10) 177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00) 177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00) 177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19) 177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01) 177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00) 177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01) 177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00) 177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01) 177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01) 177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00) 177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00) 177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00) 177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42) 177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02) 177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12) 177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00) 177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00) 177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22) 177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05) 177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00) 177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00) 177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00) 177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04) 177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01) 177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00) 177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00) 177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00) 177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06) 177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03) 177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23) 177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00) 177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00) 177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11) 177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11) 177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00) 177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00) 177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00) 177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09) 177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05) 177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01) 177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00) 177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00) 177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60) 177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64) 177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47) 177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00) 177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00) 177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87) 177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03) 177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57) 177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) 177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5e0i_5j6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e0w_5ke.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e0x_5kd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e13_5j9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e14_5kb.sdf 177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) 177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) 177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) 177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00) 177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00) 177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03) 177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01) 177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00) 177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00) 177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00) 177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15) 177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00) 177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00) 177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00) 177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19) 177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21) 177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00) 177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00) 177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12) 177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14) 177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00) 177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00) 177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14) 177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15) 177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00) 177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00) 177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07) 177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04) 61: /<>/test/files/../pdb_ligands_sdf/5e15_5ka.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e19_5k7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e1c_5k8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e1e_5jg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e1g_t8g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e1s_5ja.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e23_l32.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e29_5jn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e29_rq3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e2m_v14.sdf 177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00) 177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08) 177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10) 177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00) 177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00) 177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07) 177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09) 177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00) 177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00) 177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04) 177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04) 177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00) 177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00) 177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16) 177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16) 177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00) 177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00) 177: ok 20 # gradients 177: ok 21 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11) 177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21) 177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08) 177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00) 177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) 177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) 177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) 61: /<>/test/files/../pdb_ligands_sdf/5e2o_5jm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e3d_5jl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e3g_5jq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e41_aul.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e4a_5jw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e4o_l57.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e4t_mbt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e6m_gap.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e73_uo1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e74_5kh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e78_5kk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e7d_5kl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e7n_5kr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e7v_m7e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e80_5kp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e88_5kt.sdf 177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) 177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.943, 1.510, -15.520) (-17.943, 1.511, -15.520) ( 0.00, 0.00, 0.00) 177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00) 177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07) 177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09) 177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02) 177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.262, 7.953, -11.544) ( -9.262, 7.953, -11.543) ( 0.00, 0.01, 0.00) 177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00) 177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06) 177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11) 177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02) 177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00) 177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00) 177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07) 177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13) 177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01) 177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00) 177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00) 177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21) 177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02) 177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03) 177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00) 177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00) 177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33) 177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63) 177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15) 177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00) 177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00) 177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05) 177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06) 177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) 177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5e8a_5ks.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e8z_5l4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e97_npo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e9c_5kv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e9c_uap.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e9i_f60.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e9k_5kx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e9l_6ai.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e9m_bae.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e9q_5ky.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e9v_5l0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5e9x_5la.sdf 177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) 177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) 177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) 177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06) 177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04) 177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00) 177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00) 177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09) 177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18) 177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03) 177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00) 177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00) 177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75) 177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13) 177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04) 177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00) 177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00) 177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11) 177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08) 177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01) 177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00) 177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00) 177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09) 177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07) 177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08) 177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00) 177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00) 177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39) 177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05) 177: angle ( 75.670, -103.322, 38.094) ( 75.679, -103.314, 38.101) ( 0.01, 0.01, 0.02) 177: torsion ( 1.249, -0.162, 1.416) ( 1.249, -0.161, 1.417) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01) 177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00) 177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99) 61: /<>/test/files/../pdb_ligands_sdf/5ea3_5nk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ea4_5nm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ea5_tm3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ea6_5np.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ea7_5no.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eab_tbx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eac_tbq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ead_5l9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eae_5l8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eaf_fqc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eag_5lu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eah_5lz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eai_e6a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eak_24r.sdf 177: bond ( 3.025, -78.820, 25.958) ( 3.043, -78.802, 25.977) ( 0.59, 0.02, 0.07) 177: angle (-49.068, 110.969, -36.714) (-49.060, 110.978, -36.707) ( 0.02, 0.01, 0.02) 177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.677, -13.640, 11.362) ( 7.677, -13.639, 11.362) ( 0.00, 0.00, 0.00) 177: electro ( -0.032, 0.235, -0.211) ( -0.032, 0.235, -0.211) ( 0.00, 0.00, 0.00) 177: 16 ( 31.729, -35.552, 15.159) ( 31.757, -35.525, 15.186) ( 0.09, 0.07, 0.17) 177: bond ( -1.351, 47.387, -25.784) ( -1.333, 47.405, -25.766) ( 1.36, 0.04, 0.07) 177: angle ( 33.555, -81.751, 34.045) ( 33.564, -81.742, 34.052) ( 0.03, 0.01, 0.02) 177: torsion ( 1.197, -0.589, 7.374) ( 1.197, -0.589, 7.374) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.709, -0.821, -0.520) ( -1.709, -0.821, -0.520) ( 0.01, 0.01, 0.00) 177: electro ( 0.038, 0.221, 0.046) ( 0.038, 0.221, 0.046) ( 0.00, 0.00, 0.00) 177: 17 ( 6.118, -32.326, -49.852) ( 6.145, -32.298, -49.826) ( 0.43, 0.09, 0.05) 177: bond (-11.675, -75.819, 2.896) (-11.658, -75.800, 2.913) ( 0.14, 0.02, 0.61) 177: angle ( 12.832, 40.812, -50.366) ( 12.841, 40.821, -50.358) ( 0.07, 0.02, 0.02) 177: torsion ( 1.947, 1.741, -2.677) ( 1.947, 1.741, -2.677) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.215, 1.061, 0.274) ( 3.216, 1.061, 0.274) ( 0.00, 0.00, 0.00) 177: electro ( -0.201, -0.121, 0.021) ( -0.201, -0.121, 0.021) ( 0.00, 0.00, 0.00) 177: 18 (-33.161, 52.536, 15.536) (-33.134, 52.563, 15.562) ( 0.08, 0.05, 0.17) 177: bond ( 0.939, 25.907, 0.494) ( 0.957, 25.925, 0.513) ( 1.75, 0.07, 0.92) 177: angle (-36.770, 12.993, 13.369) (-36.762, 13.000, 13.376) ( 0.02, 0.06, 0.06) 177: torsion ( 2.724, 0.710, 3.961) ( 2.724, 0.711, 3.961) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.234, 13.366, -2.363) ( -0.233, 13.367, -2.363) ( 0.01, 0.00, 0.00) 177: electro ( 0.180, -0.440, 0.075) ( 0.180, -0.440, 0.075) ( 0.00, 0.00, 0.00) 177: 19 ( 37.987, 7.123, 15.649) ( 38.014, 7.150, 15.676) ( 0.07, 0.38, 0.17) 177: bond ( -0.323, 9.038, 1.714) ( -0.305, 9.056, 1.733) ( 0.60, 0.21, 1.08) 177: angle ( 26.612, -1.957, 20.358) ( 26.620, -1.949, 20.366) ( 0.03, 0.41, 0.04) 177: torsion ( 1.649, -0.902, -3.804) ( 1.649, -0.902, -3.804) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 10.597, 0.994, -2.622) ( 10.597, 0.994, -2.622) ( 0.00, 0.02, 0.00) 177: electro ( -0.547, -0.050, 0.004) ( -0.547, -0.050, 0.004) ( 0.00, 0.00, 0.00) 177: 20 (-10.381, 15.215, -40.486) (-10.354, 15.243, -40.459) ( 0.26, 0.18, 0.07) 177: bond ( 10.285, -8.664, 4.027) ( 10.303, -8.645, 4.045) ( 0.18, 0.21, 0.45) 177: angle ( 0.393, 19.206, -30.998) ( 0.400, 19.214, -30.989) ( 0.30, 0.04, 0.03) 177: torsion ( -3.530, -0.913, 0.087) ( -3.530, -0.913, 0.087) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.801, 5.682, -13.790) (-17.800, 5.683, -13.790) ( 0.00, 0.01, 0.00) 177: electro ( 0.272, -0.096, 0.188) ( 0.272, -0.096, 0.188) ( 0.00, 0.00, 0.00) 177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) 177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) 177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) 61: /<>/test/files/../pdb_ligands_sdf/5eal_5ml.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eam_5mn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eap_5mo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ear_5mq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eau_fff.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ebt_5n8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ebv_5lr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ebv_coa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ec4_5lq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ec8_5lp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ec9_5lo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ece_5n2.sdf 177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) 177: electro ( 0.125, -0.041, 0.005) ( 0.125, -0.041, 0.005) ( 0.00, 0.00, 0.00) 177: 22 (-16.148, 23.784, 55.343) (-16.122, 23.811, 55.371) ( 0.17, 0.11, 0.05) 177: bond ( 5.914, -13.650, -25.328) ( 5.932, -13.632, -25.309) ( 0.31, 0.13, 0.07) 177: angle (-16.459, 16.679, 60.398) (-16.451, 16.687, 60.406) ( 0.05, 0.05, 0.01) 177: torsion ( 0.827, -1.949, 1.055) ( 0.827, -1.949, 1.055) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.533, 22.878, 19.525) ( -6.533, 22.879, 19.525) ( 0.01, 0.00, 0.00) 177: electro ( 0.103, -0.174, -0.307) ( 0.103, -0.174, -0.307) ( 0.00, 0.00, 0.00) 177: 23 ( 1.239, 24.267, -60.315) ( 1.266, 24.294, -60.288) ( 2.16, 0.11, 0.04) 177: bond (-32.251, -19.993, 7.102) (-32.234, -19.975, 7.120) ( 0.06, 0.09, 0.26) 177: angle ( 42.431, 23.788, -56.689) ( 42.440, 23.797, -56.680) ( 0.02, 0.04, 0.01) 177: torsion ( -0.297, 6.929, -1.857) ( -0.297, 6.929, -1.856) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.931, 13.671, -9.129) ( -8.931, 13.672, -9.129) ( 0.00, 0.00, 0.00) 177: electro ( 0.288, -0.129, 0.257) ( 0.288, -0.129, 0.257) ( 0.00, 0.00, 0.00) 177: 24 (-42.391, 41.088, 4.587) (-42.363, 41.115, 4.614) ( 0.07, 0.07, 0.57) 177: bond ( 38.562, -24.577, -11.848) ( 38.580, -24.559, -11.830) ( 0.05, 0.08, 0.15) 177: angle (-65.211, 51.416, 37.818) (-65.202, 51.425, 37.826) ( 0.01, 0.02, 0.02) 177: torsion ( -4.487, 2.988, 1.987) ( -4.486, 2.988, 1.988) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.129, 11.373, -23.582) (-11.129, 11.373, -23.581) ( 0.01, 0.00, 0.00) 177: electro ( -0.126, -0.112, 0.211) ( -0.126, -0.112, 0.211) ( 0.00, 0.00, 0.00) 177: 25 (-28.101, -61.144, -25.772) (-28.073, -61.115, -25.745) ( 0.10, 0.05, 0.10) 177: bond (-98.484, -40.750, 51.097) (-98.467, -40.731, 51.115) ( 0.02, 0.05, 0.04) 177: angle ( 73.204, -34.175, -58.194) ( 73.213, -34.166, -58.186) ( 0.01, 0.03, 0.01) 177: torsion ( 2.203, -2.710, -10.758) ( 2.203, -2.710, -10.758) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.869, 16.592, -7.909) ( -4.869, 16.592, -7.909) ( 0.01, 0.00, 0.00) 177: electro ( -0.154, -0.101, -0.008) ( -0.154, -0.101, -0.008) ( 0.00, 0.00, 0.00) 177: 26 ( 35.161, -13.615, -7.818) ( 35.190, -13.587, -7.791) ( 0.08, 0.21, 0.34) 177: bond (103.369, 5.170, -50.791) (103.386, 5.189, -50.773) ( 0.02, 0.35, 0.04) 177: angle (-63.196, -26.589, 42.786) (-63.185, -26.580, 42.794) ( 0.02, 0.03, 0.02) 177: torsion ( -1.603, -0.711, 1.139) ( -1.603, -0.710, 1.140) ( 0.01, 0.03, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.485, 8.521, -0.920) ( -3.485, 8.521, -0.920) ( 0.01, 0.00, 0.00) 177: electro ( 0.076, -0.007, -0.032) ( 0.076, -0.007, -0.032) ( 0.00, 0.00, 0.00) 177: 27 (-14.837, 26.774, 43.062) (-14.810, 26.801, 43.089) ( 0.18, 0.10, 0.06) 177: bond ( 4.117, -17.524, -19.432) ( 4.135, -17.505, -19.413) ( 0.44, 0.11, 0.10) 177: angle (-13.628, 41.763, 43.917) (-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02) 177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5eci_jaa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ecv_5m2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5edc_5m7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ede_5m6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5edg_5mg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5edh_5mf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5edi_5m9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5edq_5n3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5edr_5n4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eds_5mt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5edt_5mk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ee7_5mv.sdf 177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) 177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) 177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) 177: angle ( -1.698, 5.503, -0.586) ( -1.696, 5.505, -0.581) ( 0.07, 0.03, 0.28) 177: torsion ( 3.366, -7.648, -0.412) ( 3.366, -7.648, -0.412) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.291, -7.560, -4.551) ( -9.291, -7.560, -4.551) ( 0.00, 0.00, 0.00) 177: electro ( 1.340, 1.861, 0.252) ( 1.340, 1.861, 0.252) ( 0.00, 0.00, 0.00) 177: 29 ( 1.135, 9.164, 22.858) ( 1.139, 9.169, 22.870) ( 0.29, 0.05, 0.05) 177: bond ( -5.112, 12.768, 26.865) ( -5.112, 12.770, 26.876) ( 0.01, 0.02, 0.04) 177: angle ( -1.676, -6.965, 2.989) ( -1.674, -6.963, 2.990) ( 0.14, 0.03, 0.02) 177: torsion ( 5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00) 177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00) 177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09) 177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12) 177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01) 177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00) 177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00) 177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07) 177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04) 177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01) 177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00) 177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00) 177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19) 177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12) 177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04) 177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00) 177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00) 177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38) 177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06) 177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01) 177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00) 177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) 177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) 177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) 61: /<>/test/files/../pdb_ligands_sdf/5eeg_s8m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eeh_p9p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eg7_mgt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ega_gk0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5egm_5ny.sdf 61: /<>/test/files/../pdb_ligands_sdf/5egr_5nt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5egs_5nr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5egu_5nq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eh0_5nw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eh9_hed.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ehg_5o0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ehj_5k5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ehl_0sq.sdf 177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01) 177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.595, 4.208, -8.007) (-11.595, 4.208, -8.007) ( 0.00, 0.00, 0.00) 177: electro ( 0.037, -0.319, 0.167) ( 0.037, -0.319, 0.167) ( 0.00, 0.00, 0.00) 177: 35 ( -0.153, 2.884, 15.147) ( -0.149, 2.888, 15.159) ( 0.06, 0.12, 0.08) 177: bond ( -5.651, 5.533, 15.742) ( -5.650, 5.534, 15.753) ( 0.03, 0.03, 0.07) 177: angle ( 8.976, -0.225, 3.298) ( 8.979, -0.223, 3.298) ( 0.03, 0.04, 0.01) 177: torsion ( 0.041, -3.843, 1.365) ( 0.041, -3.843, 1.365) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.628, 1.379, -5.426) ( -3.628, 1.379, -5.426) ( 0.01, 0.00, 0.00) 177: electro ( 0.109, 0.040, 0.169) ( 0.109, 0.040, 0.169) ( 0.00, 0.00, 0.00) 177: 36 ( 5.573, -10.443, 1.601) ( 5.576, -10.429, 1.603) ( 0.06, 0.13, 0.16) 177: bond ( 2.447, -12.323, 1.178) ( 2.448, -12.309, 1.178) ( 0.02, 0.11, 0.02) 177: angle ( 9.835, 2.579, 6.502) ( 9.837, 2.579, 6.504) ( 0.02, 0.01, 0.03) 177: torsion ( 1.139, 0.057, -1.770) ( 1.139, 0.057, -1.770) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.878, -0.677, -4.353) ( -7.878, -0.677, -4.353) ( 0.00, 0.00, 0.00) 177: electro ( 0.030, -0.079, 0.042) ( 0.030, -0.079, 0.042) ( 0.00, 0.00, 0.00) 177: 37 ( 2.702, 11.065, -14.075) ( 2.706, 11.068, -14.063) ( 0.15, 0.02, 0.09) 177: bond ( 5.434, -1.965, -15.059) ( 5.436, -1.965, -15.047) ( 0.03, 0.01, 0.08) 177: angle ( -6.922, 9.749, -3.773) ( -6.920, 9.751, -3.773) ( 0.03, 0.02, 0.01) 177: torsion ( -1.385, 6.532, -1.353) ( -1.385, 6.532, -1.353) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.021, -3.169, 6.271) ( 6.021, -3.169, 6.271) ( 0.00, 0.00, 0.00) 177: electro ( -0.447, -0.082, -0.161) ( -0.447, -0.082, -0.161) ( 0.00, 0.00, 0.00) 177: 38 ( 6.424, 19.193, 1.053) ( 6.427, 19.207, 1.056) ( 0.05, 0.07, 0.22) 177: bond ( -3.922, 19.838, 1.549) ( -3.921, 19.851, 1.549) ( 0.02, 0.07, 0.01) 177: angle ( 18.258, 4.139, -6.820) ( 18.260, 4.139, -6.818) ( 0.01, 0.00, 0.03) 177: torsion ( -1.009, -0.621, 5.406) ( -1.009, -0.621, 5.406) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.486, -4.338, 0.616) ( -6.486, -4.338, 0.616) ( 0.01, 0.00, 0.00) 177: electro ( -0.416, 0.175, 0.302) ( -0.416, 0.175, 0.302) ( 0.00, 0.00, 0.00) 177: 39 ( 2.389, 11.625, 2.946) ( 2.393, 11.639, 2.948) ( 0.16, 0.12, 0.06) 177: bond ( -0.674, 12.590, -2.228) ( -0.674, 12.604, -2.228) ( 0.01, 0.11, 0.02) 177: angle ( -3.946, -0.319, -0.610) ( -3.943, -0.319, -0.610) ( 0.08, 0.00, 0.00) 177: torsion ( -0.192, 0.884, 5.056) ( -0.192, 0.884, 5.057) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.973, -1.258, 0.526) ( 6.973, -1.258, 0.526) ( 0.00, 0.00, 0.00) 177: electro ( 0.229, -0.271, 0.203) ( 0.229, -0.271, 0.203) ( 0.00, 0.00, 0.00) 177: 40 ( 0.317, 6.239, -12.048) ( 0.323, 6.243, -12.038) ( 0.18, 0.06, 0.08) 177: bond ( -6.745, 3.732, -10.241) ( -6.741, 3.733, -10.232) ( 0.06, 0.03, 0.09) 177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) 177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5eho_5o1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ehp_5oa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ehq_5o2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ehr_5od.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ehy_5o4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ehz_5nz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ei2_5o7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ei4_5nv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ei6_5oq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ei8_5oe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eic_5j5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eie_tz2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eih_pz5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ejm_td5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ek2_5pj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ek3_5pk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ek4_5pf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ek9_5p4.sdf 177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) 177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) 177: bond ( -5.788, 3.588, 9.319) ( -5.784, 3.590, 9.329) ( 0.06, 0.04, 0.10) 177: angle ( 8.488, 16.065, -0.919) ( 8.490, 16.067, -0.919) ( 0.02, 0.01, 0.07) 177: torsion ( -3.730, -1.289, -1.817) ( -3.730, -1.289, -1.817) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.346, -7.951, -0.446) ( -1.346, -7.950, -0.446) ( 0.00, 0.00, 0.00) 177: electro ( 0.103, 0.039, 0.071) ( 0.103, 0.039, 0.071) ( 0.00, 0.00, 0.00) 177: 42 ( -3.377, 4.884, -9.057) ( -3.374, 4.887, -9.044) ( 0.09, 0.05, 0.15) 177: bond ( 1.963, 0.521, -10.197) ( 1.964, 0.521, -10.183) ( 0.03, 0.00, 0.13) 177: angle ( -9.996, 8.198, -1.508) ( -9.994, 8.200, -1.507) ( 0.02, 0.03, 0.01) 177: torsion ( -0.144, 6.172, 0.288) ( -0.145, 6.172, 0.288) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.858, -9.999, 2.352) ( 4.858, -9.999, 2.352) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.008, 0.007) ( -0.058, -0.008, 0.007) ( 0.00, 0.00, 0.00) 177: 43 ( -3.105, 8.144, -3.972) ( -3.101, 8.156, -3.969) ( 0.14, 0.14, 0.08) 177: bond ( -3.568, 8.130, 2.505) ( -3.565, 8.141, 2.507) ( 0.06, 0.14, 0.04) 177: angle ( 1.193, 4.827, -13.981) ( 1.195, 4.828, -13.979) ( 0.17, 0.01, 0.02) 177: torsion ( -2.182, -2.621, 5.410) ( -2.182, -2.621, 5.410) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.453, -2.137, 2.022) ( 1.453, -2.137, 2.022) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, -0.054, 0.073) ( -0.001, -0.054, 0.073) ( 0.00, 0.00, 0.00) 177: 44 (-10.784, 4.905, -2.290) (-10.780, 4.909, -2.279) ( 0.03, 0.09, 0.48) 177: bond ( -1.245, -1.494, -3.293) ( -1.244, -1.492, -3.283) ( 0.12, 0.15, 0.32) 177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01) 177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00) 177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00) 177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08) 177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06) 177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11) 177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00) 177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00) 177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06) 177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05) 177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01) 177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) 177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ekn_n58.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eko_n17.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ekx_2cq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5elx_m2a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ely_5pu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5elz_3v9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5em3_5q0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5em5_5q2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5em6_5q3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5em8_5q4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5emj_5qj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5emk_5qh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eml_5qk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5emm_5ql.sdf 177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07) 177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15) 177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09) 177: torsion ( 0.935, -1.718, 2.467) ( 0.935, -1.718, 2.467) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 17.166, 11.473, -10.633) ( 17.167, 11.474, -10.632) ( 0.00, 0.00, 0.00) 177: electro ( -0.235, -0.076, 0.149) ( -0.235, -0.076, 0.149) ( 0.00, 0.00, 0.00) 177: 48 ( -8.697, 6.010, -3.440) ( -8.690, 6.018, -3.435) ( 0.08, 0.12, 0.15) 177: bond ( -5.745, 6.100, 4.627) ( -5.740, 6.106, 4.630) ( 0.09, 0.09, 0.07) 177: angle ( -1.120, 0.588, -2.166) ( -1.118, 0.590, -2.164) ( 0.15, 0.08, 0.07) 177: torsion ( -2.382, 2.622, -6.411) ( -2.382, 2.622, -6.411) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.557, -3.149, 0.414) ( 0.557, -3.149, 0.414) ( 0.01, 0.00, 0.00) 177: electro ( -0.007, -0.151, 0.096) ( -0.007, -0.151, 0.096) ( 0.00, 0.00, 0.00) 177: 49 ( 4.913, -4.170, -18.999) ( 4.916, -4.167, -18.986) ( 0.05, 0.08, 0.07) 177: bond ( -1.163, 3.976, -17.396) ( -1.163, 3.976, -17.383) ( 0.01, 0.02, 0.08) 177: angle ( -1.866, -8.632, -1.849) ( -1.864, -8.630, -1.849) ( 0.13, 0.03, 0.01) 177: torsion ( 4.281, -3.420, -1.069) ( 4.281, -3.420, -1.069) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.684, 4.030, 1.201) ( 3.684, 4.030, 1.201) ( 0.00, 0.01, 0.00) 177: electro ( -0.022, -0.124, 0.114) ( -0.022, -0.124, 0.114) ( 0.00, 0.00, 0.00) 177: 50 ( -2.928, -5.591, -15.480) ( -2.923, -5.584, -15.471) ( 0.15, 0.12, 0.05) 177: bond ( 5.810, -8.644, -10.914) ( 5.813, -8.639, -10.907) ( 0.04, 0.05, 0.07) 177: angle ( -1.237, 2.617, -2.734) ( -1.235, 2.619, -2.733) ( 0.17, 0.06, 0.04) 177: torsion ( -3.418, 2.575, -3.861) ( -3.418, 2.575, -3.861) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.067, -2.271, 2.010) ( -4.067, -2.271, 2.010) ( 0.00, 0.01, 0.00) 177: electro ( -0.016, 0.132, 0.019) ( -0.016, 0.132, 0.019) ( 0.00, 0.00, 0.00) 177: 51 ( 19.616, -0.297, 9.656) ( 19.620, -0.292, 9.667) ( 0.02, 0.13, 0.12) 177: bond ( -1.047, 1.371, -3.118) ( -1.046, 1.373, -3.107) ( 0.12, 0.15, 0.35) 177: angle (-19.284, -11.124, 1.573) (-19.282, -11.122, 1.574) ( 0.01, 0.02, 0.03) 177: torsion ( 4.242, -4.702, -3.506) ( 4.242, -4.702, -3.506) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 35.747, 14.123, 14.700) ( 35.748, 14.124, 14.700) ( 0.00, 0.00, 0.00) 177: electro ( -0.042, 0.035, 0.006) ( -0.042, 0.035, 0.006) ( 0.00, 0.00, 0.00) 177: 52 (-13.704, 6.920, -1.069) (-13.701, 6.923, -1.057) ( 0.03, 0.05, 1.14) 177: bond ( -3.332, 2.481, -9.253) ( -3.330, 2.482, -9.241) ( 0.05, 0.04, 0.13) 177: angle ( -2.775, 9.142, 3.455) ( -2.773, 9.144, 3.455) ( 0.08, 0.02, 0.01) 177: torsion ( -4.300, 1.076, 1.838) ( -4.300, 1.076, 1.838) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.362, -5.634, 2.789) ( -3.362, -5.634, 2.789) ( 0.00, 0.00, 0.00) 177: electro ( 0.065, -0.146, 0.101) ( 0.065, -0.146, 0.101) ( 0.00, 0.00, 0.00) 177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) 177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) 177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5en3_7lu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5en4_5q6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enb_5q5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enc_5qd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ene_5q8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enf_5q7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eng_5qn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enh_5qb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eni_5qa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enj_5q9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enk_5qv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enm_5qu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enn_5qs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eno_5qg.sdf 177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) 177: electro ( 0.077, -0.179, -0.041) ( 0.077, -0.179, -0.041) ( 0.00, 0.00, 0.00) 177: 54 ( -9.251, -2.073, 15.373) ( -9.249, -2.071, 15.387) ( 0.03, 0.14, 0.09) 177: bond ( -1.729, 0.440, 19.656) ( -1.729, 0.440, 19.670) ( 0.01, 0.00, 0.07) 177: angle ( -0.508, -2.205, 0.005) ( -0.506, -2.203, 0.005) ( 0.12, 0.12, 0.00) 177: torsion ( -7.215, -1.283, -0.605) ( -7.215, -1.283, -0.605) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.152, 0.997, -3.350) ( 0.152, 0.997, -3.350) ( 0.00, 0.01, 0.00) 177: electro ( 0.049, -0.022, -0.333) ( 0.049, -0.022, -0.333) ( 0.00, 0.00, 0.00) 177: 55 ( 2.696, -3.472, -0.969) ( 2.709, -3.469, -0.965) ( 0.49, 0.08, 0.30) 177: bond ( -0.003, 0.001, 0.002) ( 0.010, 0.001, 0.003) ( 0.00, 0.00, 0.00) 177: angle ( 0.968, -19.998, 2.649) ( 0.968, -19.996, 2.651) ( 0.02, 0.01, 0.07) 177: torsion ( 0.546, 0.938, -2.130) ( 0.546, 0.938, -2.130) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.265, 15.526, -1.506) ( 1.265, 15.526, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -0.079, 0.063, 0.017) ( -0.079, 0.063, 0.017) ( 0.00, 0.00, 0.00) 177: 56 ( -7.342, -13.590, -2.119) ( -7.340, -13.587, -2.105) ( 0.03, 0.02, 0.64) 177: bond ( -0.228, -1.518, -7.046) ( -0.228, -1.517, -7.032) ( 0.00, 0.04, 0.19) 177: angle ( 1.375, -14.093, 2.995) ( 1.377, -14.091, 2.995) ( 0.16, 0.01, 0.00) 177: torsion ( -2.507, -1.771, 0.463) ( -2.507, -1.771, 0.463) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.863, 3.701, 1.444) ( -5.863, 3.701, 1.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.091, 0.025) ( -0.119, 0.091, 0.025) ( 0.00, 0.00, 0.00) 177: 57 ( -3.437, -13.153, 10.542) ( -3.433, -13.143, 10.547) ( 0.12, 0.07, 0.05) 177: bond ( -7.015, -14.859, 9.112) ( -7.013, -14.850, 9.116) ( 0.03, 0.06, 0.04) 177: angle ( 5.572, -2.900, -0.436) ( 5.574, -2.899, -0.434) ( 0.03, 0.03, 0.07) 177: torsion ( 1.664, 0.516, 2.120) ( 1.664, 0.516, 2.120) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.550, 3.955, -0.253) ( -3.550, 3.955, -0.253) ( 0.00, 0.00, 0.00) 177: electro ( -0.108, 0.135, -0.002) ( -0.108, 0.135, -0.002) ( 0.00, 0.00, 0.00) 177: 58 ( -8.967, -0.985, -4.497) ( -8.961, -0.975, -4.494) ( 0.07, 0.96, 0.06) 177: bond ( -3.054, 4.137, 0.969) ( -3.049, 4.146, 0.970) ( 0.16, 0.21, 0.05) 177: angle (-10.621, -6.790, -4.360) (-10.619, -6.789, -4.358) ( 0.01, 0.01, 0.05) 177: torsion ( 0.462, 0.660, -1.369) ( 0.462, 0.660, -1.369) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.078, 1.000, 0.239) ( 4.078, 1.001, 0.239) ( 0.00, 0.00, 0.00) 177: electro ( 0.167, 0.007, 0.023) ( 0.167, 0.007, 0.023) ( 0.00, 0.00, 0.00) 177: 59 ( -9.358, -11.621, 0.696) ( -9.353, -11.611, 0.700) ( 0.05, 0.08, 0.29) 177: bond ( -6.959, -12.644, 6.347) ( -6.957, -12.635, 6.349) ( 0.04, 0.07, 0.04) 177: angle ( -7.398, 0.405, -7.299) ( -7.396, 0.405, -7.297) ( 0.02, 0.03, 0.02) 177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5enp_5qf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enq_5qe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5enr_mbx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ens_rhq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eob_5qq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eol_5qo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ep7_5qr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5epb_5qw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5epr_5qy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eps_5qx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eq1_bea.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eqe_5r8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eqg_5re.sdf 177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) 177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) 177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) 177: angle (-10.501, -5.287, 0.505) (-10.499, -5.285, 0.505) ( 0.02, 0.04, 0.00) 177: torsion ( 0.134, -1.812, 0.266) ( 0.134, -1.811, 0.266) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.306, -0.790, 2.628) ( 6.306, -0.790, 2.628) ( 0.00, 0.00, 0.00) 177: electro ( 0.147, 0.015, 0.063) ( 0.147, 0.015, 0.063) ( 0.00, 0.00, 0.00) 177: 61 ( 1.131, -1.661, 5.517) ( 1.143, -1.658, 5.521) ( 1.07, 0.18, 0.07) 177: bond ( 0.790, 0.192, 0.327) ( 0.801, 0.193, 0.329) ( 0.91, 0.01, 0.06) 177: angle ( -1.535, -14.190, 12.056) ( -1.535, -14.188, 12.058) ( 0.03, 0.01, 0.02) 177: torsion ( -1.058, 2.524, 1.095) ( -1.058, 2.524, 1.095) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.958, 9.790, -7.974) ( 2.958, 9.790, -7.974) ( 0.00, 0.00, 0.00) 177: electro ( -0.024, 0.022, 0.013) ( -0.024, 0.022, 0.013) ( 0.00, 0.00, 0.00) 177: 62 (-18.793, -8.916, -2.322) (-18.790, -8.902, -2.319) ( 0.02, 0.16, 0.11) 177: bond ( -0.155, -1.815, 0.061) ( -0.155, -1.801, 0.061) ( 0.00, 0.77, 0.00) 177: angle ( 11.176, -0.415, 16.278) ( 11.178, -0.415, 16.280) ( 0.02, 0.00, 0.01) 177: torsion ( 3.102, -0.284, -0.492) ( 3.102, -0.284, -0.492) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-32.887, -6.407, -18.129) (-32.886, -6.407, -18.129) ( 0.00, 0.00, 0.00) 177: electro ( -0.028, 0.005, -0.039) ( -0.028, 0.005, -0.039) ( 0.00, 0.00, 0.00) 177: 63 ( -9.679, 4.907, 3.945) ( -9.671, 4.911, 3.952) ( 0.08, 0.08, 0.18) 177: bond ( -9.380, 5.378, 8.317) ( -9.373, 5.380, 8.322) ( 0.07, 0.04, 0.06) 177: angle ( 2.019, -0.632, 2.681) ( 2.020, -0.630, 2.682) ( 0.05, 0.11, 0.06) 177: torsion ( -1.826, -2.219, -0.622) ( -1.826, -2.219, -0.622) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.491, 2.299, -6.394) ( -0.491, 2.299, -6.394) ( 0.00, 0.00, 0.00) 177: electro ( -0.001, 0.081, -0.036) ( -0.001, 0.081, -0.036) ( 0.00, 0.00, 0.00) 177: 64 ( 14.765, -3.549, 0.688) ( 14.779, -3.547, 0.692) ( 0.09, 0.07, 0.24) 177: bond ( 5.465, 0.880, -1.324) ( 5.478, 0.880, -1.323) ( 0.24, 0.03, 0.06) 177: angle ( -3.603, -13.053, -23.595) ( -3.602, -13.051, -23.593) ( 0.01, 0.02, 0.01) 177: torsion ( 0.640, -2.270, 1.141) ( 0.640, -2.270, 1.141) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.181, 10.982, 24.513) ( 12.181, 10.982, 24.513) ( 0.00, 0.00, 0.00) 177: electro ( 0.082, -0.088, -0.046) ( 0.082, -0.088, -0.046) ( 0.00, 0.00, 0.00) 177: 65 ( 3.892, 10.006, -9.110) ( 3.898, 10.011, -9.101) ( 0.15, 0.04, 0.10) 177: bond ( -2.770, 2.059, -3.865) ( -2.766, 2.061, -3.858) ( 0.15, 0.11, 0.20) 177: angle ( 15.805, -10.041, -16.698) ( 15.807, -10.039, -16.697) ( 0.01, 0.02, 0.01) 177: torsion ( 1.831, 1.886, -0.305) ( 1.831, 1.887, -0.305) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-10.990, 16.110, 11.893) (-10.990, 16.110, 11.894) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) 177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) 177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5eqh_5rf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eqi_5rh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eqp_5r9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eqy_5ra.sdf 61: /<>/test/files/../pdb_ligands_sdf/5er4_5rl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5erm_210.sdf 61: /<>/test/files/../pdb_ligands_sdf/5es1_5rc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5esh_1yn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eso_isc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ess_tog.sdf 61: /<>/test/files/../pdb_ligands_sdf/5esu_toi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5et4_c3p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5etb_5ro.sdf 61: /<>/test/files/../pdb_ligands_sdf/5etd_5rn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eth_5rt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5etj_im5.sdf 177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) 177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.663, -5.755, 14.342) (-17.663, -5.755, 14.342) ( 0.00, 0.00, 0.00) 177: electro ( 0.030, -0.120, 0.051) ( 0.030, -0.120, 0.051) ( 0.00, 0.00, 0.00) 177: 67 ( 5.918, -9.153, 3.030) ( 5.921, -9.139, 3.033) ( 0.05, 0.15, 0.08) 177: bond ( 1.178, -11.514, 0.493) ( 1.178, -11.500, 0.493) ( 0.02, 0.12, 0.00) 177: angle ( 6.250, 1.025, 8.968) ( 6.252, 1.025, 8.970) ( 0.04, 0.00, 0.02) 177: torsion ( 0.695, -0.077, -3.453) ( 0.695, -0.077, -3.453) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.325, 1.329, -2.927) ( -2.325, 1.329, -2.927) ( 0.01, 0.00, 0.00) 177: electro ( 0.121, 0.084, -0.051) ( 0.121, 0.084, -0.051) ( 0.00, 0.00, 0.00) 177: 68 ( 0.482, 2.947, 13.576) ( 0.486, 2.950, 13.588) ( 0.18, 0.12, 0.09) 177: bond ( -4.784, 4.778, 14.747) ( -4.782, 4.780, 14.759) ( 0.03, 0.03, 0.08) 177: angle ( 8.501, -1.938, 3.382) ( 8.503, -1.936, 3.382) ( 0.03, 0.10, 0.01) 177: torsion ( 0.482, -4.936, 1.755) ( 0.482, -4.936, 1.755) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.760, 4.943, -6.294) ( -3.759, 4.943, -6.294) ( 0.00, 0.00, 0.00) 177: electro ( 0.042, 0.099, -0.014) ( 0.042, 0.099, -0.014) ( 0.00, 0.00, 0.00) 177: 69 ( 9.153, -3.697, -10.224) ( 9.158, -3.692, -10.214) ( 0.05, 0.15, 0.09) 177: bond ( 0.831, -0.975, -1.503) ( 0.834, -0.971, -1.495) ( 0.21, 0.34, 0.54) 177: angle ( 2.396, -12.562, 9.494) ( 2.397, -12.560, 9.495) ( 0.08, 0.02, 0.01) 177: torsion ( 5.617, -2.100, 4.496) ( 5.617, -2.100, 4.496) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.258, 12.064, -22.714) ( 0.259, 12.064, -22.714) ( 0.02, 0.00, 0.00) 177: electro ( 0.051, -0.125, 0.004) ( 0.051, -0.125, 0.004) ( 0.00, 0.00, 0.00) 177: 70 ( 7.709, -1.420, 13.480) ( 7.716, -1.417, 13.489) ( 0.09, 0.22, 0.07) 177: bond ( 9.230, -2.843, 12.603) ( 9.235, -2.843, 12.611) ( 0.05, 0.02, 0.07) 177: angle ( -0.993, -6.827, -0.813) ( -0.992, -6.825, -0.812) ( 0.15, 0.03, 0.06) 177: torsion ( -3.437, 2.418, 3.061) ( -3.437, 2.418, 3.061) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.924, 5.851, -1.469) ( 2.924, 5.851, -1.469) ( 0.01, 0.00, 0.00) 177: electro ( -0.015, -0.018, 0.098) ( -0.015, -0.018, 0.098) ( 0.00, 0.00, 0.00) 177: 71 ( 15.337, 0.468, -6.953) ( 15.349, 0.472, -6.949) ( 0.08, 0.18, 0.06) 177: bond ( 10.156, 4.115, -3.749) ( 10.167, 4.117, -3.748) ( 0.11, 0.04, 0.04) 177: angle ( -2.895, -13.080, -22.219) ( -2.894, -13.078, -22.217) ( 0.02, 0.01, 0.01) 177: torsion ( 0.311, -0.472, 0.325) ( 0.311, -0.472, 0.325) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.727, 10.056, 18.626) ( 7.727, 10.056, 18.626) ( 0.00, 0.00, 0.00) 177: electro ( 0.039, -0.151, 0.065) ( 0.039, -0.151, 0.065) ( 0.00, 0.00, 0.00) 177: 72 ( -2.716, 3.451, -11.879) ( -2.708, 3.454, -11.870) ( 0.29, 0.08, 0.07) 177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) 177: angle ( 16.316, -1.564, -15.037) ( 16.317, -1.562, -15.036) ( 0.01, 0.13, 0.01) 177: torsion ( 0.522, 0.865, -0.245) ( 0.522, 0.865, -0.245) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5etk_5ru.sdf 61: /<>/test/files/../pdb_ligands_sdf/5etl_5rv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5etm_5rw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5etn_5rx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eto_5ry.sdf 61: /<>/test/files/../pdb_ligands_sdf/5etp_5rz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5etw_xnl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ety_k56.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eu1_5sw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eu9_5tx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eub_5s7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5euq_5s8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ev8_3r9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ev9_5sb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eva_5s9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5evd_vc2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5evk_3c7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ew3_5t2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ew8_5sf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ew9_5vc.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) 177: 73 ( -1.977, -8.183, -0.263) ( -1.974, -8.169, -0.260) ( 0.12, 0.17, 0.07) 177: bond ( 0.203, -1.906, 0.142) ( 0.203, -1.892, 0.142) ( 0.00, 0.73, 0.00) 177: angle ( 11.906, 0.081, -15.902) ( 11.908, 0.081, -15.899) ( 0.02, 0.00, 0.02) 177: torsion ( -0.518, -0.066, -0.135) ( -0.518, -0.066, -0.135) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.619, -6.139, 15.500) (-13.619, -6.139, 15.500) ( 0.00, 0.00, 0.00) 177: electro ( 0.052, -0.154, 0.131) ( 0.052, -0.154, 0.131) ( 0.00, 0.00, 0.00) 177: 74 ( -9.261, 1.471, -4.775) ( -9.256, 1.473, -4.764) ( 0.06, 0.14, 0.21) 177: bond ( -3.300, -2.275, -4.913) ( -3.296, -2.273, -4.904) ( 0.13, 0.09, 0.19) 177: angle ( -0.706, -0.289, 0.607) ( -0.705, -0.289, 0.608) ( 0.08, 0.01, 0.05) 177: torsion ( -2.796, 5.459, -0.652) ( -2.796, 5.459, -0.652) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -2.459, -1.424, 0.183) ( -2.459, -1.424, 0.183) ( 0.00, 0.00, 0.00) 177: ok 22 # gradients 177: ok 23 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (243.435, -129.883, 97.853) (243.468, -129.847, 97.862) ( 0.01, 0.03, 0.01) 177: bond ( 13.714, -161.918, 57.015) ( 13.737, -161.892, 57.019) ( 0.16, 0.02, 0.01) 177: angle (241.825, 42.374, 40.057) (241.835, 42.383, 40.058) ( 0.00, 0.02, 0.00) 177: torsion ( 1.708, -1.592, 0.535) ( 1.708, -1.591, 0.539) ( 0.03, 0.05, 0.24) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.823, -7.893, -0.106) (-14.823, -7.893, -0.106) ( 0.00, 0.00, 0.00) 177: electro ( 1.012, -0.854, 0.352) ( 1.012, -0.854, 0.352) ( 0.00, 0.00, 0.00) 177: 2 (-213.165, 239.894, -122.837) (-213.131, 239.930, -122.828) ( 0.02, 0.01, 0.01) 177: bond ( 41.916, 143.345, -37.441) ( 41.937, 143.373, -37.437) ( 0.05, 0.02, 0.01) 177: angle (-253.888, 71.912, -100.043) (-253.878, 71.918, -100.043) ( 0.00, 0.01, 0.00) 177: torsion ( -6.134, 7.270, 24.251) ( -6.134, 7.271, 24.255) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.565, 18.251, -9.760) ( 5.566, 18.252, -9.761) ( 0.02, 0.00, 0.00) 177: electro ( -0.624, -0.884, 0.157) ( -0.624, -0.884, 0.157) ( 0.00, 0.00, 0.00) 177: 3 (-150.025, 122.428, -24.536) (-149.990, 122.475, -24.531) ( 0.02, 0.04, 0.02) 177: bond (-100.738, 108.256, -17.186) (-100.713, 108.294, -17.185) ( 0.02, 0.04, 0.01) 177: angle (-47.166, 14.804, -4.640) (-47.156, 14.813, -4.640) ( 0.02, 0.06, 0.02) 177: torsion ( -1.343, 3.194, -3.831) ( -1.343, 3.194, -3.828) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.737, 0.521, -2.281) ( -6.737, 0.521, -2.281) ( 0.00, 0.01, 0.00) 177: electro ( 5.959, -4.347, 3.403) ( 5.959, -4.347, 3.403) ( 0.00, 0.00, 0.00) 177: 4 ( 9.643, -88.299, 28.696) ( 9.675, -88.259, 28.708) ( 0.33, 0.05, 0.04) 177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) 177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) 177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) 61: /<>/test/files/../pdb_ligands_sdf/5ewa_9bz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ewc_5sj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ewd_5sh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ewf_ctp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ewh_5sg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ewl_5sl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ewm_5sm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ewv_5sn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eww_5sk.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) 177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) 177: 5 (-20.852, 34.625, -37.259) (-20.847, 34.648, -37.253) ( 0.02, 0.07, 0.01) 177: bond ( 1.606, 57.568, -25.196) ( 1.606, 57.591, -25.191) ( 0.02, 0.04, 0.02) 177: angle (-24.563, -1.326, -4.597) (-24.559, -1.326, -4.597) ( 0.02, 0.00, 0.01) 177: torsion ( 3.709, -8.418, -19.008) ( 3.709, -8.418, -19.008) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.625, -10.274, 7.171) (-12.624, -10.274, 7.171) ( 0.01, 0.00, 0.00) 177: electro ( 11.021, -2.925, 4.371) ( 11.021, -2.925, 4.371) ( 0.00, 0.00, 0.00) 177: 6 (-387.995, 95.745, -78.809) (-387.959, 95.780, -78.800) ( 0.01, 0.04, 0.01) 177: bond (-170.923, 156.286, -74.681) (-170.899, 156.312, -74.678) ( 0.01, 0.02, 0.00) 177: angle (-219.890, -40.280, -20.904) (-219.880, -40.272, -20.903) ( 0.00, 0.02, 0.00) 177: torsion ( -1.343, 3.083, 6.957) ( -1.343, 3.084, 6.962) ( 0.00, 0.02, 0.06) 177: oop ( -0.005, 0.013, 0.040) ( -0.005, 0.013, 0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 3.646, -22.596, 9.528) ( 3.647, -22.596, 9.528) ( 0.03, 0.00, 0.00) 177: electro ( 0.521, -0.761, 0.251) ( 0.521, -0.761, 0.251) ( 0.00, 0.00, 0.00) 177: 7 (173.034, -205.670, 88.803) (173.075, -205.632, 88.813) ( 0.02, 0.02, 0.01) 177: bond (-30.994, 23.260, -12.018) (-30.963, 23.288, -12.014) ( 0.10, 0.12, 0.04) 177: angle (209.295, -246.958, 102.767) (209.304, -246.949, 102.766) ( 0.00, 0.00, 0.00) 177: torsion ( -0.848, 0.390, 3.384) ( -0.847, 0.391, 3.389) ( 0.01, 0.02, 0.16) 177: oop ( -0.064, 0.173, 0.491) ( -0.064, 0.173, 0.491) ( 0.00, 0.00, 0.00) 177: vdw ( -5.122, 18.379, -6.122) ( -5.121, 18.379, -6.122) ( 0.02, 0.00, 0.00) 177: electro ( 0.767, -0.914, 0.302) ( 0.767, -0.914, 0.302) ( 0.00, 0.00, 0.00) 177: 8 (176.395, 20.267, 22.152) (176.428, 20.297, 22.159) ( 0.02, 0.15, 0.03) 177: bond (126.293, -50.819, 33.089) (126.321, -50.798, 33.091) ( 0.02, 0.04, 0.01) 177: angle ( 34.480, 88.092, -24.751) ( 34.485, 88.100, -24.750) ( 0.01, 0.01, 0.00) 177: torsion ( -0.863, 2.056, 6.381) ( -0.863, 2.057, 6.384) ( 0.00, 0.02, 0.05) 177: oop ( 0.045, -0.120, -0.365) ( 0.045, -0.120, -0.364) ( 0.00, 0.00, 0.02) 177: vdw ( 16.167, -19.067, 7.814) ( 16.168, -19.066, 7.814) ( 0.00, 0.00, 0.00) 177: electro ( 0.272, 0.124, -0.016) ( 0.272, 0.124, -0.016) ( 0.00, 0.00, 0.00) 177: 9 (239.894, -72.401, -15.239) (239.924, -72.370, -15.231) ( 0.01, 0.04, 0.05) 177: bond (123.035, -74.312, 32.669) (123.062, -74.290, 32.673) ( 0.02, 0.03, 0.01) 177: angle (106.566, -15.151, -14.452) (106.568, -15.143, -14.450) ( 0.00, 0.05, 0.01) 177: torsion ( 4.251, -6.973, -25.732) ( 4.251, -6.973, -25.729) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.962, 16.449, -7.787) ( -0.962, 16.450, -7.787) ( 0.01, 0.00, 0.00) 177: electro ( 7.003, 7.586, 0.063) ( 7.003, 7.586, 0.063) ( 0.00, 0.00, 0.00) 177: 10 (-213.303, 251.697, -120.074) (-213.267, 251.729, -120.066) ( 0.02, 0.01, 0.01) 177: bond (-198.774, -33.489, -14.358) (-198.745, -33.469, -14.355) ( 0.01, 0.06, 0.02) 177: angle (-15.676, 272.089, -97.794) (-15.670, 272.098, -97.793) ( 0.04, 0.00, 0.00) 177: torsion ( -0.557, 1.730, 5.848) ( -0.557, 1.730, 5.851) ( 0.00, 0.03, 0.06) 177: oop ( 0.191, -0.578, -1.569) ( 0.191, -0.578, -1.569) ( 0.00, 0.00, 0.04) 177: vdw ( 1.608, 11.677, -12.164) ( 1.609, 11.678, -12.164) ( 0.03, 0.01, 0.00) 177: electro ( -0.095, 0.269, -0.036) ( -0.095, 0.269, -0.036) ( 0.00, 0.00, 0.00) 177: 11 ( 91.395, -97.429, 11.923) ( 91.433, -97.396, 11.930) ( 0.04, 0.03, 0.06) 177: bond (205.126, -17.769, 30.132) (205.153, -17.743, 30.136) ( 0.01, 0.15, 0.01) 177: angle (-127.916, -87.978, -9.803) (-127.906, -87.973, -9.802) ( 0.01, 0.01, 0.01) 177: torsion ( -0.628, 0.279, -5.824) ( -0.628, 0.280, -5.821) ( 0.01, 0.01, 0.05) 177: oop ( -0.028, 0.097, 0.238) ( -0.028, 0.097, 0.238) ( 0.00, 0.00, 0.00) 177: vdw ( 14.867, 8.063, -2.849) ( 14.868, 8.063, -2.849) ( 0.00, 0.00, 0.00) 177: electro ( -0.027, -0.120, 0.028) ( -0.027, -0.120, 0.028) ( 0.00, 0.00, 0.00) 177: 12 ( -9.502, -5.347, 2.856) ( -9.497, -5.334, 2.859) ( 0.04, 0.24, 0.10) 177: bond ( -0.172, -3.228, 1.215) ( -0.171, -3.216, 1.217) ( 0.00, 0.39, 0.15) 177: angle (-17.373, 0.415, -1.350) (-17.370, 0.415, -1.350) ( 0.02, 0.00, 0.01) 177: torsion ( -0.986, 2.554, 6.610) ( -0.986, 2.555, 6.611) ( 0.00, 0.00, 0.01) 177: oop ( -0.068, 0.230, 0.598) ( -0.068, 0.230, 0.598) ( 0.00, 0.00, 0.01) 177: vdw ( 8.319, -3.681, -4.283) ( 8.320, -3.681, -4.283) ( 0.01, 0.00, 0.00) 177: electro ( 0.778, -1.637, 0.066) ( 0.778, -1.637, 0.066) ( 0.00, 0.00, 0.00) 177: 13 ( 35.280, -2.720, 5.343) ( 35.316, -2.686, 5.352) ( 0.10, 1.28, 0.16) 177: bond (-17.572, 68.840, -24.748) (-17.546, 68.867, -24.745) ( 0.15, 0.04, 0.01) 177: angle ( 53.028, -48.241, 22.126) ( 53.038, -48.234, 22.127) ( 0.02, 0.02, 0.00) 177: torsion ( 0.215, -1.026, -3.228) ( 0.215, -1.025, -3.224) ( 0.00, 0.04, 0.12) 177: oop ( -0.098, 0.247, 0.753) ( -0.098, 0.247, 0.754) ( 0.00, 0.00, 0.05) 177: vdw ( 4.357, -19.538, 9.903) ( 4.358, -19.538, 9.903) ( 0.02, 0.00, 0.00) 177: electro ( -4.650, -3.002, 0.537) ( -4.650, -3.002, 0.537) ( 0.00, 0.00, 0.00) 177: 14 ( 4.875, -2.048, 1.248) ( 4.878, -2.035, 1.250) ( 0.05, 0.64, 0.17) 177: bond ( -0.012, -0.862, 0.280) ( -0.012, -0.849, 0.281) ( 0.00, 1.12, 0.04) 177: angle ( -5.352, -0.132, -0.628) ( -5.350, -0.132, -0.628) ( 0.03, 0.00, 0.00) 177: torsion ( -0.024, 0.064, 0.192) ( -0.024, 0.064, 0.193) ( 0.00, 0.00, 0.01) 177: oop ( -0.006, 0.017, 0.051) ( -0.006, 0.017, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 11.767, -1.427, 1.446) ( 11.768, -1.427, 1.446) ( 0.00, 0.00, 0.00) 177: electro ( -1.497, 0.293, -0.093) ( -1.497, 0.293, -0.093) ( 0.00, 0.00, 0.00) 177: 15 (-29.961, -53.287, 21.519) (-29.949, -53.279, 21.521) ( 0.04, 0.01, 0.01) 177: bond ( 5.687, -3.544, 1.953) ( 5.698, -3.540, 1.954) ( 0.18, 0.11, 0.06) 177: angle ( 17.524, 24.913, -5.968) ( 17.525, 24.915, -5.968) ( 0.01, 0.01, 0.00) 177: torsion ( 0.283, -0.691, -2.078) ( 0.283, -0.691, -2.077) ( 0.00, 0.01, 0.04) 177: oop ( 0.033, -0.079, -0.240) ( 0.033, -0.079, -0.240) ( 0.00, 0.00, 0.00) 177: vdw (-55.285, -74.520, 28.523) (-55.284, -74.518, 28.523) ( 0.00, 0.00, 0.00) 177: electro ( 1.796, 0.634, -0.671) ( 1.796, 0.634, -0.671) ( 0.00, 0.00, 0.00) 177: 16 (-93.458, -78.831, 108.133) (-93.427, -78.805, 108.145) ( 0.03, 0.03, 0.01) 177: bond (-86.251, -62.985, 59.792) (-86.227, -62.966, 59.798) ( 0.03, 0.03, 0.01) 177: angle ( -0.284, -9.354, 55.228) ( -0.278, -9.346, 55.233) ( 0.19, 0.08, 0.01) 177: torsion ( 4.732, -8.367, -0.701) ( 4.732, -8.367, -0.701) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.001, -3.425, -2.168) ( -9.000, -3.425, -2.168) ( 0.00, 0.01, 0.00) 177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00) 177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03) 177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06) 61: /<>/test/files/../pdb_ligands_sdf/5exa_5so.sdf 61: /<>/test/files/../pdb_ligands_sdf/5exl_5ss.sdf 61: /<>/test/files/../pdb_ligands_sdf/5exm_5st.sdf 61: /<>/test/files/../pdb_ligands_sdf/5exn_5su.sdf 61: /<>/test/files/../pdb_ligands_sdf/5exo_5sy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eyc_5sz.sdf 177: angle (-30.431, 50.753, 66.157) (-30.424, 50.763, 66.167) ( 0.02, 0.02, 0.01) 177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.500, 10.680, -5.146) (-14.499, 10.680, -5.146) ( 0.00, 0.00, 0.00) 177: electro ( -0.274, 0.538, -0.223) ( -0.274, 0.538, -0.223) ( 0.00, 0.00, 0.00) 177: 18 ( 18.743, 7.225, 1.367) ( 18.754, 7.232, 1.371) ( 0.06, 0.09, 0.24) 177: bond ( 9.683, -6.296, 4.710) ( 9.691, -6.292, 4.713) ( 0.09, 0.06, 0.05) 177: angle ( 5.877, 8.285, -1.025) ( 5.878, 8.287, -1.024) ( 0.02, 0.03, 0.02) 177: torsion ( -0.696, 0.896, 2.626) ( -0.696, 0.896, 2.627) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.432, 9.448, -6.296) ( 9.433, 9.448, -6.296) ( 0.00, 0.01, 0.00) 177: electro ( -5.553, -5.108, 1.352) ( -5.553, -5.108, 1.352) ( 0.00, 0.00, 0.00) 177: 19 ( 31.262, -3.433, -23.037) ( 31.290, -3.405, -23.010) ( 0.09, 0.81, 0.12) 177: bond ( 16.659, -41.413, -39.745) ( 16.677, -41.394, -39.726) ( 0.11, 0.05, 0.05) 177: angle ( 28.813, 16.760, 6.269) ( 28.822, 16.768, 6.277) ( 0.03, 0.05, 0.12) 177: torsion ( -4.337, 6.828, -5.077) ( -4.337, 6.828, -5.077) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.694, 14.431, 15.138) ( -9.693, 14.431, 15.138) ( 0.01, 0.00, 0.00) 177: electro ( -0.179, -0.038, 0.379) ( -0.179, -0.038, 0.379) ( 0.00, 0.00, 0.00) 177: 20 ( 34.360, 72.561, -31.770) ( 34.388, 72.590, -31.743) ( 0.08, 0.04, 0.08) 177: bond (-32.639, 38.555, -3.353) (-32.621, 38.574, -3.334) ( 0.06, 0.05, 0.56) 177: angle ( 15.456, 2.881, -6.003) ( 15.465, 2.891, -5.996) ( 0.06, 0.32, 0.13) 177: torsion ( 1.494, -0.570, 7.900) ( 1.494, -0.570, 7.900) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 50.194, 32.876, -30.506) ( 50.194, 32.877, -30.505) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, -1.181, 0.192) ( -0.145, -1.181, 0.192) ( 0.00, 0.00, 0.00) 177: 21 ( 1.450, -13.355, -5.871) ( 1.461, -13.349, -5.869) ( 0.73, 0.05, 0.04) 177: bond ( 6.671, -4.488, 0.587) ( 6.681, -4.484, 0.587) ( 0.14, 0.10, 0.01) 177: angle (-10.824, -17.938, -13.829) (-10.823, -17.936, -13.827) ( 0.01, 0.01, 0.02) 177: torsion ( 0.092, 0.258, 0.924) ( 0.092, 0.258, 0.924) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.370, 8.090, 5.502) ( 5.371, 8.090, 5.502) ( 0.00, 0.00, 0.00) 177: electro ( 0.140, 0.723, 0.945) ( 0.140, 0.723, 0.945) ( 0.00, 0.00, 0.00) 177: 22 ( 5.351, 0.480, -12.277) ( 5.353, 0.484, -12.264) ( 0.04, 0.18, 0.11) 177: bond ( -1.188, 4.315, -13.803) ( -1.188, 4.316, -13.790) ( 0.01, 0.03, 0.09) 177: angle ( 6.627, -4.394, -1.946) ( 6.629, -4.392, -1.946) ( 0.03, 0.05, 0.01) 177: torsion ( 0.961, -1.516, -0.557) ( 0.961, -1.516, -0.557) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.463, 1.716, 3.044) ( -1.463, 1.716, 3.044) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.359, 0.986) ( 0.414, 0.359, 0.986) ( 0.00, 0.00, 0.00) 177: 23 ( -9.348, 66.052, 6.198) ( -9.321, 66.080, 6.225) ( 0.29, 0.04, 0.42) 177: bond (-15.976, -14.308, 0.725) (-15.958, -14.290, 0.743) ( 0.12, 0.12, 1.33) 177: angle ( 7.263, 52.187, 0.459) ( 7.272, 52.196, 0.467) ( 0.12, 0.02, 0.34) 177: torsion ( 1.357, 4.220, -1.018) ( 1.357, 4.220, -1.017) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5eyd_5t1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eym_5u5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5eyr_5t0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ezg_5t4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ezh_841.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ezv_c2z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ezx_5t5.sdf 177: vdw ( -2.052, 23.747, 5.943) ( -2.052, 23.748, 5.943) ( 0.00, 0.00, 0.00) 177: electro ( 0.060, 0.205, 0.089) ( 0.060, 0.205, 0.089) ( 0.00, 0.00, 0.00) 177: 24 ( -3.458, 6.379, 4.175) ( -3.455, 6.388, 4.182) ( 0.08, 0.14, 0.18) 177: bond ( 0.248, 7.426, 6.618) ( 0.248, 7.434, 6.624) ( 0.00, 0.11, 0.09) 177: angle (-12.472, -2.222, 2.957) (-12.469, -2.221, 2.959) ( 0.02, 0.04, 0.04) 177: torsion ( 0.579, -0.504, 0.544) ( 0.579, -0.504, 0.544) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.907, 3.337, -6.670) ( 7.908, 3.337, -6.670) ( 0.00, 0.00, 0.00) 177: electro ( 0.279, -1.658, 0.725) ( 0.279, -1.658, 0.725) ( 0.00, 0.00, 0.00) 177: 25 ( 47.600, -21.511, -33.250) ( 47.628, -21.483, -33.223) ( 0.06, 0.13, 0.08) 177: bond (-16.280, -4.390, 5.193) (-16.262, -4.372, 5.211) ( 0.11, 0.42, 0.35) 177: angle ( 40.624, -7.126, -26.096) ( 40.633, -7.117, -26.088) ( 0.02, 0.12, 0.03) 177: torsion ( 3.611, 0.746, -2.747) ( 3.611, 0.746, -2.747) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.431, -10.560, -9.544) ( 19.431, -10.560, -9.543) ( 0.00, 0.00, 0.00) 177: electro ( 0.215, -0.181, -0.055) ( 0.215, -0.181, -0.055) ( 0.00, 0.00, 0.00) 177: 26 ( 5.897, 17.008, -6.176) ( 5.900, 17.013, -6.164) ( 0.06, 0.03, 0.19) 177: bond ( -2.112, 4.629, -11.095) ( -2.112, 4.631, -11.083) ( 0.02, 0.04, 0.10) 177: angle (-11.054, -0.117, 2.057) (-11.051, -0.115, 2.058) ( 0.02, 0.02, 0.02) 177: torsion ( -0.718, 1.139, 0.613) ( -0.718, 1.140, 0.613) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.610, 13.361, 1.940) ( 19.610, 13.361, 1.940) ( 0.00, 0.00, 0.00) 177: electro ( 0.171, -2.004, 0.309) ( 0.171, -2.004, 0.309) ( 0.00, 0.00, 0.00) 177: 27 (-46.185, -30.348, -10.099) (-46.161, -30.324, -10.085) ( 0.05, 0.08, 0.13) 177: bond ( -9.157, -5.246, -10.804) ( -9.139, -5.228, -10.797) ( 0.20, 0.34, 0.06) 177: angle (-45.617, -31.019, -1.758) (-45.611, -31.014, -1.751) ( 0.01, 0.02, 0.35) 177: torsion ( -5.884, -3.666, -0.502) ( -5.884, -3.666, -0.501) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.543, 7.362, 1.613) ( 12.543, 7.362, 1.613) ( 0.00, 0.00, 0.00) 177: electro ( 1.930, 2.221, 1.352) ( 1.930, 2.221, 1.352) ( 0.00, 0.00, 0.00) 177: 28 ( -0.909, -12.252, 5.767) ( -0.906, -12.248, 5.779) ( 0.28, 0.03, 0.21) 177: bond ( 1.926, -4.995, 11.194) ( 1.926, -4.992, 11.206) ( 0.02, 0.05, 0.10) 177: angle ( -0.582, -7.258, -3.133) ( -0.579, -7.256, -3.133) ( 0.15, 0.02, 0.01) 177: torsion ( -0.574, -4.249, -1.795) ( -0.574, -4.249, -1.795) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.864, 3.876, -0.368) ( -0.864, 3.876, -0.368) ( 0.00, 0.00, 0.00) 177: electro ( -0.815, 0.373, -0.131) ( -0.815, 0.373, -0.131) ( 0.00, 0.00, 0.00) 177: 29 ( -1.215, -6.423, -1.688) ( -1.213, -6.414, -1.680) ( 0.23, 0.14, 0.43) 177: bond ( -0.358, -5.027, -4.340) ( -0.358, -5.019, -4.334) ( 0.00, 0.16, 0.14) 177: angle ( -0.867, -3.780, 4.445) ( -0.864, -3.779, 4.447) ( 0.23, 0.02, 0.03) 177: torsion ( 0.009, 1.724, -1.997) ( 0.009, 1.724, -1.997) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00) 177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12) 61: /<>/test/files/../pdb_ligands_sdf/5ezz_5t6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f00_5t8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f01_5t7.sdf 177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00) 177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05) 177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.142, 0.376, -0.048) ( 0.142, 0.376, -0.048) ( 0.00, 0.00, 0.00) 177: electro ( 0.286, -1.007, -0.241) ( 0.286, -1.007, -0.241) ( 0.00, 0.00, 0.00) 177: 31 ( -8.087, -2.126, 10.829) ( -8.084, -2.122, 10.842) ( 0.03, 0.18, 0.12) 177: bond ( 1.295, -3.749, 11.836) ( 1.296, -3.748, 11.849) ( 0.02, 0.04, 0.11) 177: angle ( -7.992, 2.748, 1.743) ( -7.990, 2.750, 1.744) ( 0.03, 0.08, 0.01) 177: torsion ( -3.829, 1.331, 0.840) ( -3.829, 1.331, 0.840) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.640, -1.381, -2.928) ( 2.640, -1.381, -2.928) ( 0.00, 0.00, 0.00) 177: electro ( -0.202, -1.073, -0.663) ( -0.202, -1.073, -0.663) ( 0.00, 0.00, 0.00) 177: 32 ( 3.782, -2.362, 12.697) ( 3.792, -2.354, 12.701) ( 0.25, 0.34, 0.03) 177: bond ( -2.410, -2.075, 1.208) ( -2.402, -2.069, 1.210) ( 0.34, 0.30, 0.17) 177: angle ( 2.377, 0.318, 5.268) ( 2.378, 0.320, 5.269) ( 0.04, 0.06, 0.02) 177: torsion ( 3.459, -0.401, 6.184) ( 3.460, -0.401, 6.184) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.196, -0.114, -0.019) ( -0.196, -0.114, -0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.552, -0.089, 0.057) ( 0.552, -0.089, 0.057) ( 0.00, 0.00, 0.00) 177: 33 ( 14.707, 15.392, 24.561) ( 14.712, 15.418, 24.561) ( 0.03, 0.17, 0.00) 177: bond ( 2.460, 14.832, -0.289) ( 2.461, 14.859, -0.288) ( 0.03, 0.18, 0.00) 177: angle ( 44.102, -7.196, 5.657) ( 44.106, -7.196, 5.657) ( 0.01, 0.00, 0.00) 177: torsion ( -3.348, 1.119, 29.067) ( -3.348, 1.119, 29.067) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.195, -1.613, -5.003) (-13.195, -1.613, -5.003) ( 0.00, 0.00, 0.00) 177: electro (-15.312, 8.249, -4.872) (-15.312, 8.249, -4.872) ( 0.00, 0.00, 0.00) 177: 34 ( 90.156, -169.662, 6.911) ( 90.180, -169.641, 6.913) ( 0.03, 0.01, 0.03) 177: bond (113.119, -119.745, 19.428) (113.140, -119.731, 19.429) ( 0.02, 0.01, 0.01) 177: angle ( 20.434, -27.807, 4.485) ( 20.435, -27.801, 4.485) ( 0.01, 0.02, 0.01) 177: torsion ( 2.332, -0.887, -19.412) ( 2.332, -0.887, -19.411) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-42.736, -28.761, 6.436) (-42.735, -28.761, 6.436) ( 0.00, 0.00, 0.00) 177: electro ( -2.992, 7.539, -4.026) ( -2.992, 7.539, -4.026) ( 0.00, 0.00, 0.00) 177: 35 ( 2.054, 31.026, -2.404) ( 2.065, 31.033, -2.403) ( 0.51, 0.02, 0.03) 177: bond ( 17.628, 13.996, 1.112) ( 17.637, 14.002, 1.112) ( 0.05, 0.04, 0.01) 177: angle (-21.183, 26.990, -3.906) (-21.182, 26.991, -3.906) ( 0.00, 0.00, 0.00) 177: torsion ( 0.171, -0.091, -1.558) ( 0.171, -0.091, -1.558) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( 5.438, -9.868, 1.948) ( 5.438, -9.868, 1.948) ( 0.00, 0.00, 0.00) 177: 36 ( 19.874, -0.962, -15.567) ( 19.910, -0.941, -15.541) ( 0.18, 2.01, 0.17) 177: bond ( 20.777, -25.063, -11.073) ( 20.805, -25.050, -11.056) ( 0.13, 0.05, 0.15) 177: angle ( 2.785, 15.055, -3.975) ( 2.794, 15.063, -3.965) ( 0.31, 0.06, 0.25) 177: torsion ( -5.968, 1.304, -1.007) ( -5.968, 1.303, -1.007) ( 0.00, 0.03, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5f03_5ta.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f04_5tb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f08_5tg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f09_bc8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f0c_5te.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f0f_5td.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.063, 8.544, 0.466) ( 2.063, 8.544, 0.466) ( 0.00, 0.00, 0.00) 177: electro ( 0.216, -0.802, 0.022) ( 0.216, -0.802, 0.022) ( 0.00, 0.00, 0.00) 177: 37 ( -5.930, -4.258, -25.737) ( -5.904, -4.232, -25.705) ( 0.43, 0.61, 0.13) 177: bond ( -2.461, -26.438, -16.460) ( -2.444, -26.421, -16.438) ( 0.72, 0.07, 0.13) 177: angle ( -1.129, 12.699, -13.147) ( -1.122, 12.708, -13.137) ( 0.68, 0.07, 0.08) 177: torsion ( 4.307, 3.398, 2.906) ( 4.307, 3.398, 2.906) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.798, 6.828, 1.015) ( -6.798, 6.828, 1.015) ( 0.00, 0.00, 0.00) 177: electro ( 0.152, -0.745, -0.051) ( 0.152, -0.745, -0.051) ( 0.00, 0.00, 0.00) 177: 38 ( 1.190, 5.045, -6.234) ( 1.194, 5.051, -6.225) ( 0.39, 0.12, 0.13) 177: bond ( -2.309, 4.051, -4.780) ( -2.307, 4.057, -4.773) ( 0.07, 0.13, 0.15) 177: angle ( 1.551, 1.029, 0.123) ( 1.554, 1.029, 0.124) ( 0.19, 0.07, 0.01) 177: torsion ( 3.107, -0.067, -1.559) ( 3.106, -0.067, -1.559) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.931, -0.156, 0.009) ( -0.931, -0.156, 0.009) ( 0.00, 0.00, 0.00) 177: electro ( -0.227, 0.189, -0.027) ( -0.227, 0.189, -0.027) ( 0.00, 0.00, 0.00) 177: 39 ( -2.417, -7.673, 6.179) ( -2.408, -7.670, 6.186) ( 0.35, 0.04, 0.13) 177: bond ( -4.552, -1.713, 4.541) ( -4.546, -1.712, 4.548) ( 0.15, 0.05, 0.15) 177: angle ( 1.497, -7.841, -1.454) ( 1.498, -7.839, -1.453) ( 0.12, 0.02, 0.08) 177: torsion ( 2.759, -1.370, 2.242) ( 2.759, -1.370, 2.242) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.001, 3.070, 0.732) ( -2.001, 3.070, 0.732) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.181, 0.117) ( -0.119, 0.181, 0.117) ( 0.00, 0.00, 0.00) 177: 40 ( 2.495, 5.396, -5.771) ( 2.500, 5.404, -5.765) ( 0.21, 0.15, 0.09) 177: bond ( 3.908, 5.356, -3.020) ( 3.913, 5.364, -3.017) ( 0.11, 0.15, 0.08) 177: angle ( -1.013, 0.507, -0.412) ( -1.012, 0.508, -0.409) ( 0.12, 0.03, 0.12) 177: torsion ( -1.277, -0.746, -2.982) ( -1.277, -0.746, -2.982) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.905, 0.007, 0.589) ( 0.905, 0.007, 0.589) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, 0.272, 0.054) ( -0.029, 0.272, 0.054) ( 0.00, 0.00, 0.00) 177: 41 ( -0.002, -4.405, 6.787) ( 0.000, -4.402, 6.801) ( 0.00, 0.06, 0.20) 177: bond ( 1.119, -0.900, 5.841) ( 1.120, -0.900, 5.855) ( 0.04, 0.03, 0.23) 177: angle ( 0.861, -2.684, -0.577) ( 0.863, -2.682, -0.577) ( 0.19, 0.09, 0.00) 177: torsion ( -2.950, -2.613, 0.162) ( -2.950, -2.613, 0.162) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.125, 1.757, 1.262) ( 1.125, 1.757, 1.262) ( 0.00, 0.00, 0.00) 177: electro ( -0.157, 0.035, 0.098) ( -0.157, 0.035, 0.098) ( 0.00, 0.00, 0.00) 177: 42 ( 8.231, -46.377, 3.047) ( 8.233, -46.373, 3.061) ( 0.03, 0.01, 0.43) 177: bond ( -1.187, -0.100, 3.673) ( -1.186, -0.100, 3.686) ( 0.12, 0.00, 0.36) 177: angle ( 9.928, -50.673, 1.815) ( 9.929, -50.669, 1.815) ( 0.01, 0.01, 0.00) 177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5f0h_5tc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f1h_5u6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f1j_5to.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f1l_5u2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f1r_42o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f1z_5u3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f20_5u4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f25_5tu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f27_5tt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f2f_5u7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f2l_m2p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f2p_5ty.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f2s_5tz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f2w_5up.sdf 177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00) 177: ok 24 # gradients 177: ok 25 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 15.644, 125.382, 8.490) ( 15.677, 125.410, 8.493) ( 0.22, 0.02, 0.04) 177: bond ( 17.373, 73.022, 6.267) ( 17.401, 73.042, 6.267) ( 0.16, 0.03, 0.01) 177: angle ( -2.709, 52.504, 2.697) ( -2.703, 52.513, 2.697) ( 0.24, 0.02, 0.00) 177: torsion ( 0.078, 0.026, -0.588) ( 0.078, 0.026, -0.585) ( 0.00, 0.00, 0.19) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.913, -0.143, 0.026) ( 0.913, -0.143, 0.026) ( 0.00, 0.00, 0.00) 177: electro ( -0.012, -0.028, 0.089) ( -0.012, -0.028, 0.089) ( 0.00, 0.00, 0.00) 177: 2 ( 3.413, 2.349, 0.643) ( 3.448, 2.385, 0.649) ( 1.02, 1.53, 0.40) 177: bond (-27.832, -25.792, -4.889) (-27.806, -25.765, -4.889) ( 0.09, 0.10, 0.01) 177: angle ( 31.946, 28.998, 6.175) ( 31.954, 29.007, 6.174) ( 0.03, 0.03, 0.00) 177: torsion ( 0.090, 0.043, -0.861) ( 0.090, 0.043, -0.855) ( 0.00, 0.00, 0.50) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.935, -0.767, -0.059) ( -0.935, -0.767, -0.059) ( 0.01, 0.00, 0.00) 177: electro ( 0.144, -0.132, 0.277) ( 0.144, -0.132, 0.277) ( 0.00, 0.00, 0.00) 177: 3 (-60.076, -124.122, -11.442) (-60.041, -124.085, -11.437) ( 0.06, 0.03, 0.05) 177: bond ( -2.236, -32.032, -2.221) ( -2.211, -32.005, -2.221) ( 1.13, 0.08, 0.03) 177: angle (-35.495, -109.358, -13.161) (-35.486, -109.349, -13.161) ( 0.03, 0.01, 0.00) 177: torsion ( -0.728, -0.150, 6.625) ( -0.728, -0.150, 6.629) ( 0.01, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.763, 17.707, -2.867) (-21.763, 17.708, -2.867) ( 0.00, 0.00, 0.00) 177: electro ( 0.146, -0.289, 0.182) ( 0.146, -0.289, 0.182) ( 0.00, 0.00, 0.00) 177: 4 ( 69.645, 38.599, 20.809) ( 69.675, 38.633, 20.812) ( 0.04, 0.09, 0.02) 177: bond ( 80.610, 67.321, 13.988) ( 80.629, 67.349, 13.988) ( 0.02, 0.04, 0.00) 177: angle ( 13.985, -19.121, 10.319) ( 13.995, -19.114, 10.320) ( 0.07, 0.04, 0.01) 177: torsion ( -0.030, -0.023, -5.570) ( -0.030, -0.023, -5.568) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-24.861, -9.584, 2.033) (-24.861, -9.584, 2.033) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, 0.005, 0.038) ( -0.058, 0.005, 0.038) ( 0.00, 0.00, 0.00) 177: 5 (-65.626, 46.637, -7.647) (-65.598, 46.667, -7.621) ( 0.04, 0.06, 0.35) 177: bond ( 38.092, -28.282, -8.383) ( 38.111, -28.263, -8.364) ( 0.05, 0.07, 0.22) 177: angle (-83.340, 67.151, -0.747) (-83.331, 67.161, -0.740) ( 0.01, 0.02, 0.49) 177: torsion ( -0.408, 0.323, -5.983) ( -0.408, 0.323, -5.982) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.691, 6.854, 8.178) (-20.690, 6.854, 8.178) ( 0.00, 0.01, 0.00) 177: electro ( 0.721, 0.593, -0.712) ( 0.721, 0.593, -0.712) ( 0.00, 0.00, 0.00) 177: 6 (-84.995, -79.051, -15.103) (-84.981, -79.036, -15.103) ( 0.02, 0.02, 0.00) 177: bond (-74.810, -76.213, -12.570) (-74.799, -76.202, -12.571) ( 0.02, 0.01, 0.00) 177: angle ( -9.506, -4.523, -1.871) ( -9.504, -4.519, -1.871) ( 0.02, 0.07, 0.00) 177: torsion ( 0.115, 0.059, -0.989) ( 0.115, 0.059, -0.989) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.736, 1.636, -0.101) ( -0.735, 1.636, -0.101) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.011, 0.428) ( -0.058, -0.011, 0.428) ( 0.00, 0.00, 0.00) 177: 7 ( 40.249, 17.933, 48.945) ( 40.274, 17.958, 48.958) ( 0.06, 0.14, 0.03) 177: bond ( 40.914, 20.980, 56.184) ( 40.932, 20.998, 56.189) ( 0.04, 0.09, 0.01) 177: angle (-15.006, 10.514, -13.322) (-14.999, 10.520, -13.316) ( 0.04, 0.06, 0.05) 177: torsion ( 2.866, -3.976, -5.494) ( 2.866, -3.976, -5.493) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 16.577, -2.819, 10.063) ( 16.578, -2.819, 10.063) ( 0.00, 0.01, 0.00) 177: electro ( -5.103, -6.765, 1.515) ( -5.103, -6.765, 1.515) ( 0.00, 0.00, 0.00) 177: 8 ( 12.564, -6.466, 0.379) ( 12.567, -6.454, 0.384) ( 0.02, 0.18, 0.18) 177: bond ( -0.079, -3.442, 1.689) ( -0.079, -3.431, 1.692) ( 0.00, 0.33, 0.16) 177: angle ( 28.794, -4.274, -7.318) ( 28.796, -4.274, -7.316) ( 0.01, 0.01, 0.03) 177: torsion ( 0.796, 0.380, 0.808) ( 0.796, 0.380, 0.808) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.254, 0.282, 7.059) (-17.253, 0.282, 7.059) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.588, -1.858) ( 0.307, 0.588, -1.858) ( 0.00, 0.00, 0.00) 177: 9 ( 11.619, -5.680, -13.501) ( 11.622, -5.677, -13.487) ( 0.03, 0.05, 0.10) 177: bond ( -2.283, -2.038, -14.456) ( -2.282, -2.038, -14.442) ( 0.02, 0.02, 0.09) 177: angle ( 19.832, -7.343, -2.099) ( 19.834, -7.341, -2.099) ( 0.01, 0.03, 0.00) 177: torsion ( -0.663, -0.886, 0.230) ( -0.663, -0.885, 0.230) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.080, 3.773, 2.609) ( -4.080, 3.773, 2.609) ( 0.00, 0.00, 0.00) 177: electro ( -1.186, 0.814, 0.214) ( -1.186, 0.814, 0.214) ( 0.00, 0.00, 0.00) 177: 10 ( 23.620, -63.059, 12.308) ( 23.648, -63.031, 12.335) ( 0.12, 0.04, 0.22) 177: bond (-19.896, 28.244, -15.298) (-19.878, 28.263, -15.280) ( 0.09, 0.07, 0.12) 177: angle ( 31.272, -66.499, 22.060) ( 31.282, -66.490, 22.068) ( 0.03, 0.01, 0.03) 177: torsion ( 1.847, -0.313, 1.869) ( 1.847, -0.313, 1.869) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 10.372, -24.536, 3.728) ( 10.372, -24.536, 3.728) ( 0.01, 0.00, 0.00) 177: electro ( 0.025, 0.045, -0.052) ( 0.025, 0.045, -0.052) ( 0.00, 0.00, 0.00) 177: 11 ( 41.115, 31.887, -3.911) ( 41.142, 31.915, -3.885) ( 0.07, 0.09, 0.66) 177: bond ( 43.968, -11.102, 3.079) ( 43.986, -11.083, 3.097) ( 0.04, 0.17, 0.60) 177: angle ( -1.014, 54.715, -13.618) ( -1.005, 54.724, -13.611) ( 0.92, 0.02, 0.05) 177: torsion ( -1.031, -0.193, 8.022) ( -1.031, -0.193, 8.023) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.822, -11.659, -1.434) ( -0.822, -11.658, -1.434) ( 0.00, 0.00, 0.00) 177: electro ( 0.014, 0.126, 0.040) ( 0.014, 0.126, 0.040) ( 0.00, 0.00, 0.00) 177: 12 ( 3.568, 15.659, -4.221) ( 3.576, 15.666, -4.218) ( 0.25, 0.05, 0.08) 177: bond ( -4.418, 3.835, 1.873) ( -4.410, 3.841, 1.875) ( 0.16, 0.14, 0.07) 177: angle ( 15.924, 23.570, -10.828) ( 15.925, 23.571, -10.826) ( 0.01, 0.01, 0.02) 177: torsion ( -1.226, -2.564, 2.369) ( -1.226, -2.564, 2.369) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.828, -8.424, 2.591) ( -6.828, -8.423, 2.591) ( 0.00, 0.00, 0.00) 177: electro ( 0.116, -0.758, -0.227) ( 0.116, -0.758, -0.227) ( 0.00, 0.00, 0.00) 177: 13 ( -7.792, 7.327, -12.878) ( -7.790, 7.330, -12.864) ( 0.03, 0.04, 0.11) 177: bond ( -1.370, -1.218, -16.275) ( -1.370, -1.218, -16.261) ( 0.01, 0.01, 0.09) 61: /<>/test/files/../pdb_ligands_sdf/5f32_5v7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f36_5ue.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f37_n5j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f38_5ug.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f38_coz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f39_5ub.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f3a_5u9.sdf 177: angle ( -7.318, 10.209, -0.149) ( -7.316, 10.212, -0.149) ( 0.03, 0.02, 0.00) 177: torsion ( -1.000, 4.473, -0.251) ( -1.000, 4.473, -0.251) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.157, -5.003, 3.406) ( 2.157, -5.003, 3.406) ( 0.00, 0.00, 0.00) 177: electro ( -0.261, -1.134, 0.390) ( -0.261, -1.134, 0.390) ( 0.00, 0.00, 0.00) 177: 14 ( 1.114, 2.225, 12.550) ( 1.117, 2.229, 12.563) ( 0.24, 0.19, 0.10) 177: bond ( -0.918, 5.582, 12.387) ( -0.918, 5.584, 12.399) ( 0.01, 0.04, 0.09) 177: angle ( 4.322, -6.752, 3.360) ( 4.325, -6.750, 3.361) ( 0.06, 0.03, 0.01) 177: torsion ( -1.605, 4.216, -2.018) ( -1.605, 4.216, -2.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.450, -1.094, -1.045) ( -0.449, -1.094, -1.045) ( 0.00, 0.00, 0.00) 177: electro ( -0.235, 0.273, -0.135) ( -0.235, 0.273, -0.135) ( 0.00, 0.00, 0.00) 177: 15 ( 0.602, 4.550, -10.731) ( 0.605, 4.559, -10.723) ( 0.18, 0.19, 0.07) 177: bond ( 2.067, 8.217, -7.378) ( 2.068, 8.225, -7.372) ( 0.03, 0.09, 0.08) 177: angle ( -3.740, 0.483, -0.510) ( -3.737, 0.484, -0.509) ( 0.06, 0.05, 0.06) 177: torsion ( 2.245, -3.016, -2.735) ( 2.245, -3.016, -2.735) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.402, -1.119, 0.139) ( 0.402, -1.119, 0.139) ( 0.00, 0.00, 0.00) 177: electro ( -0.373, -0.015, -0.247) ( -0.373, -0.015, -0.247) ( 0.00, 0.00, 0.00) 177: 16 (-12.334, -24.086, -1.982) (-12.320, -24.082, -1.981) ( 0.11, 0.02, 0.05) 177: bond ( -5.657, 1.477, -0.634) ( -5.643, 1.478, -0.634) ( 0.24, 0.06, 0.01) 177: angle ( -6.330, -25.114, -2.201) ( -6.330, -25.111, -2.201) ( 0.00, 0.01, 0.00) 177: torsion ( -0.132, -0.056, 1.045) ( -0.132, -0.056, 1.045) ( 0.00, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.071, -0.141, -0.005) ( 0.072, -0.141, -0.005) ( 0.00, 0.00, 0.00) 177: electro ( -0.286, -0.251, -0.186) ( -0.286, -0.251, -0.186) ( 0.00, 0.00, 0.00) 177: 17 ( 17.663, 7.046, 3.608) ( 17.667, 7.061, 3.610) ( 0.02, 0.21, 0.04) 177: bond ( -0.471, 5.579, 0.247) ( -0.471, 5.593, 0.247) ( 0.00, 0.26, 0.00) 177: angle ( 18.656, 1.475, 2.171) ( 18.659, 1.475, 2.171) ( 0.02, 0.00, 0.00) 177: torsion ( -0.179, -0.085, 1.574) ( -0.178, -0.085, 1.575) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.455, 0.245, -0.061) ( -0.455, 0.245, -0.061) ( 0.00, 0.00, 0.00) 177: electro ( 0.112, -0.167, -0.323) ( 0.112, -0.167, -0.323) ( 0.00, 0.00, 0.00) 177: 18 (-13.242, 87.357, -29.874) (-13.213, 87.386, -29.846) ( 0.22, 0.03, 0.09) 177: bond (-34.100, 60.048, -72.323) (-34.081, 60.067, -72.305) ( 0.06, 0.03, 0.03) 177: angle ( 20.407, 22.661, 45.180) ( 20.415, 22.670, 45.189) ( 0.04, 0.04, 0.02) 177: torsion ( -1.100, -1.323, 1.620) ( -1.100, -1.322, 1.620) ( 0.03, 0.05, 0.02) 177: oop ( 0.091, 0.116, 0.000) ( 0.091, 0.116, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.333, 7.454, -6.595) ( -0.332, 7.454, -6.594) ( 0.01, 0.00, 0.00) 177: electro ( 1.794, -1.599, 2.243) ( 1.794, -1.599, 2.243) ( 0.00, 0.00, 0.00) 177: 19 ( 29.669, -31.984, -46.828) ( 29.694, -31.966, -46.791) ( 0.09, 0.06, 0.08) 177: bond ( 26.636, -22.059, -27.238) ( 26.652, -22.049, -27.209) ( 0.06, 0.05, 0.11) 177: angle ( 5.202, -28.237, -23.056) ( 5.209, -28.232, -23.047) ( 0.13, 0.02, 0.04) 177: torsion ( -1.939, -2.164, -0.218) ( -1.937, -2.161, -0.218) ( 0.09, 0.13, 0.00) 177: oop ( -0.059, -0.068, 0.005) ( -0.058, -0.068, 0.005) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5f3c_5u8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f3d_5uk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f3e_5uo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f3f_5us.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f3g_5ul.sdf 177: vdw ( -0.171, 20.586, 3.668) ( -0.170, 20.586, 3.668) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, -0.042, 0.010) ( -0.001, -0.042, 0.010) ( 0.00, 0.00, 0.00) 177: 20 ( -0.167, -60.187, 5.067) ( -0.150, -60.151, 5.095) ( 0.28, 0.06, 0.56) 177: bond (-13.335, -59.208, 11.009) (-13.323, -59.181, 11.030) ( 0.09, 0.05, 0.19) 177: angle (-17.127, -8.764, -10.876) (-17.123, -8.755, -10.870) ( 0.02, 0.10, 0.06) 177: torsion ( 0.375, -0.371, -0.858) ( 0.375, -0.371, -0.858) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.586, 9.292, 2.173) ( 22.587, 9.293, 2.173) ( 0.00, 0.00, 0.01) 177: electro ( 7.334, -1.138, 3.619) ( 7.334, -1.138, 3.619) ( 0.00, 0.00, 0.00) 177: 21 ( 4.402, -4.198, -11.567) ( 4.405, -4.195, -11.553) ( 0.07, 0.07, 0.12) 177: bond ( -0.975, -1.277, -9.190) ( -0.975, -1.276, -9.176) ( 0.02, 0.02, 0.15) 177: angle ( 11.082, -14.956, 0.902) ( 11.085, -14.954, 0.903) ( 0.02, 0.02, 0.01) 177: torsion ( -0.864, -1.105, 0.245) ( -0.864, -1.104, 0.245) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.242, 11.589, -2.591) ( -7.242, 11.589, -2.591) ( 0.01, 0.00, 0.00) 177: electro ( 2.400, 1.551, -0.934) ( 2.400, 1.551, -0.934) ( 0.00, 0.00, 0.00) 177: 22 ( -5.881, 3.913, 18.792) ( -5.855, 3.931, 18.829) ( 0.44, 0.45, 0.20) 177: bond ( 14.134, -9.305, 74.126) ( 14.151, -9.296, 74.154) ( 0.12, 0.11, 0.04) 177: angle (-12.973, 9.627, -31.669) (-12.967, 9.631, -31.661) ( 0.05, 0.04, 0.03) 177: torsion ( 1.582, 1.882, 0.008) ( 1.584, 1.886, 0.008) ( 0.12, 0.20, 0.00) 177: oop ( 0.113, 0.142, 0.000) ( 0.113, 0.142, 0.000) ( 0.00, 0.01, 0.00) 177: vdw (-10.457, 3.861, -23.405) (-10.457, 3.861, -23.404) ( 0.00, 0.01, 0.00) 177: electro ( 1.720, -2.294, -0.268) ( 1.720, -2.294, -0.268) ( 0.00, 0.00, 0.00) 177: 23 (-13.869, 8.487, 10.338) (-13.842, 8.506, 10.373) ( 0.19, 0.21, 0.34) 177: bond (-21.743, 16.102, 21.542) (-21.724, 16.113, 21.567) ( 0.09, 0.07, 0.11) 177: angle ( 6.141, -4.220, 14.969) ( 6.146, -4.217, 14.978) ( 0.08, 0.07, 0.06) 177: torsion ( -0.978, -1.333, 0.050) ( -0.976, -1.329, 0.050) ( 0.20, 0.28, 0.00) 177: oop ( -0.037, -0.048, -0.000) ( -0.037, -0.048, -0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.075, -1.504, -26.495) ( 2.075, -1.504, -26.494) ( 0.00, 0.00, 0.00) 177: electro ( 0.673, -0.510, 0.273) ( 0.673, -0.510, 0.273) ( 0.00, 0.00, 0.00) 177: 24 ( -2.882, 2.485, 6.856) ( -2.857, 2.502, 6.893) ( 0.86, 0.69, 0.55) 177: bond ( -9.995, 7.266, 14.600) ( -9.979, 7.275, 14.630) ( 0.16, 0.13, 0.20) 177: angle ( -9.417, 7.281, 0.557) ( -9.411, 7.285, 0.565) ( 0.06, 0.05, 0.46) 177: torsion ( 0.613, 0.764, 0.016) ( 0.615, 0.768, 0.016) ( 0.13, 0.28, 0.00) 177: oop ( -0.209, -0.275, -0.005) ( -0.208, -0.274, -0.005) ( 0.01, 0.01, 0.00) 177: vdw ( 16.237, -12.583, -8.371) ( 16.237, -12.583, -8.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.111, 0.031, 0.058) ( -0.111, 0.031, 0.058) ( 0.00, 0.00, 0.00) 177: 25 (-13.655, 11.112, -5.298) (-13.630, 11.129, -5.261) ( 0.18, 0.16, 0.70) 177: bond (-36.528, 28.512, 0.130) (-36.511, 28.523, 0.158) ( 0.05, 0.04, 0.36) 177: angle ( 5.526, -3.478, -23.723) ( 5.531, -3.475, -23.714) ( 0.10, 0.10, 0.04) 177: torsion ( -0.331, -0.396, 0.008) ( -0.329, -0.392, 0.008) ( 0.07, 0.14, 0.00) 177: oop ( 0.226, 0.291, 0.007) ( 0.227, 0.292, 0.007) ( 0.01, 0.01, 0.00) 177: vdw ( 17.509, -13.776, 18.233) ( 17.510, -13.776, 18.233) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.042, 0.047) ( -0.058, -0.042, 0.047) ( 0.00, 0.00, 0.00) 177: 26 ( 11.326, -10.841, -10.424) ( 11.351, -10.824, -10.389) ( 0.22, 0.16, 0.33) 177: bond (-10.517, 8.981, -69.682) (-10.498, 8.993, -69.658) ( 0.18, 0.13, 0.03) 177: angle ( 24.194, -18.411, 33.216) ( 24.197, -18.409, 33.227) ( 0.01, 0.01, 0.03) 177: torsion ( -2.207, -3.030, -0.271) ( -2.206, -3.027, -0.271) ( 0.08, 0.09, 0.00) 177: oop ( -0.486, -0.621, -0.019) ( -0.485, -0.620, -0.019) ( 0.01, 0.02, 0.00) 177: vdw ( 0.550, 1.323, 26.631) ( 0.550, 1.323, 26.631) ( 0.00, 0.00, 0.00) 177: electro ( -0.207, 0.917, -0.300) ( -0.207, 0.917, -0.300) ( 0.00, 0.00, 0.00) 177: 27 ( 2.749, 1.070, 9.025) ( 2.757, 1.075, 9.033) ( 0.26, 0.44, 0.09) 177: bond ( 3.982, -2.885, 4.072) ( 3.988, -2.882, 4.078) ( 0.14, 0.10, 0.14) 177: angle ( -7.527, 5.758, 11.429) ( -7.527, 5.758, 11.431) ( 0.01, 0.01, 0.02) 177: torsion ( 4.283, 5.791, -0.095) ( 4.284, 5.792, -0.095) ( 0.01, 0.02, 0.00) 177: oop ( 0.007, 0.010, -0.000) ( 0.007, 0.010, -0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.020, -10.163, -7.420) ( 5.020, -10.163, -7.420) ( 0.00, 0.00, 0.00) 177: electro ( -3.016, 2.559, 1.039) ( -3.016, 2.559, 1.039) ( 0.00, 0.00, 0.00) 177: 28 ( -1.597, 3.334, 2.891) ( -1.590, 3.339, 2.898) ( 0.44, 0.15, 0.26) 177: bond ( -1.478, 1.180, -1.445) ( -1.473, 1.184, -1.440) ( 0.38, 0.30, 0.37) 177: angle ( -3.422, 2.568, 5.608) ( -3.421, 2.569, 5.610) ( 0.02, 0.02, 0.04) 177: torsion ( 0.962, 1.225, 0.023) ( 0.962, 1.226, 0.023) ( 0.05, 0.07, 0.00) 177: oop ( 0.025, 0.031, 0.001) ( 0.025, 0.031, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( 2.500, -1.901, -1.857) ( 2.500, -1.901, -1.857) ( 0.00, 0.00, 0.00) 177: electro ( -0.183, 0.230, 0.561) ( -0.183, 0.230, 0.561) ( 0.00, 0.00, 0.00) 177: 29 ( -8.733, 10.082, 10.040) ( -8.731, 10.083, 10.053) ( 0.02, 0.01, 0.14) 177: bond ( 0.030, -0.009, -0.395) ( 0.030, -0.009, -0.381) ( 0.00, 0.00, 0.53) 177: angle (-24.364, 18.884, -2.337) (-24.363, 18.885, -2.337) ( 0.00, 0.00, 0.00) 177: torsion ( 2.811, 3.678, 0.138) ( 2.811, 3.678, 0.138) ( 0.01, 0.01, 0.00) 177: oop ( 0.174, 0.219, 0.009) ( 0.174, 0.219, 0.009) ( 0.00, 0.00, 0.00) 177: vdw ( 13.058, -12.723, 12.965) ( 13.058, -12.723, 12.965) ( 0.00, 0.00, 0.00) 177: electro ( -0.441, 0.033, -0.340) ( -0.441, 0.033, -0.340) ( 0.00, 0.00, 0.00) 177: 30 ( -0.964, -2.347, 0.145) ( -0.961, -2.344, 0.159) ( 0.28, 0.10, 0.21) 177: bond ( -0.121, 0.081, 1.060) ( -0.121, 0.082, 1.075) ( 0.00, 0.00, 1.33) 177: angle ( 0.934, -0.710, 0.159) ( 0.936, -0.709, 0.159) ( 0.20, 0.09, 0.00) 177: torsion ( -1.521, -2.022, -0.018) ( -1.520, -2.021, -0.018) ( 0.03, 0.04, 0.00) 177: oop ( 0.048, 0.063, 0.001) ( 0.048, 0.063, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( 0.034, -0.007, -0.386) ( 0.034, -0.007, -0.386) ( 0.00, 0.00, 0.00) 177: electro ( -0.338, 0.248, -0.671) ( -0.338, 0.248, -0.671) ( 0.00, 0.00, 0.00) 177: 31 ( -0.226, -0.578, -0.060) ( -0.218, -0.573, -0.055) ( 0.20, 0.33, 0.03) 177: bond ( -0.498, 0.367, 0.247) ( -0.491, 0.372, 0.249) ( 0.39, 0.17, 0.05) 177: angle ( 0.007, -0.017, 0.037) ( 0.008, -0.017, 0.040) ( 0.00, 0.00, 0.01) 177: torsion ( -0.479, -0.623, -0.015) ( -0.479, -0.622, -0.015) ( 0.02, 0.05, 0.00) 177: oop ( 0.104, 0.136, 0.002) ( 0.104, 0.136, 0.002) ( 0.00, 0.00, 0.00) 177: vdw ( 0.295, -0.221, -0.167) ( 0.295, -0.221, -0.167) ( 0.00, 0.00, 0.00) 177: electro ( 0.345, -0.221, -0.163) ( 0.345, -0.221, -0.163) ( 0.00, 0.00, 0.00) 177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21) 177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02) 177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18) 61: /<>/test/files/../pdb_ligands_sdf/5f3t_5uh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f3z_5v5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f41_5v6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f4n_5uy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f5a_5v0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f5c_5v3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f5i_5v1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f5z_5vy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f6d_5vj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f6r_5vo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f6u_5vk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f6w_5vl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f6y_5vm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f79_4v7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f8p_fij.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f8x_mrz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f91_5wj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f94_3uo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5f95_3up.sdf 177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00) 177: electro ( -5.665, 3.083, -7.343) ( -5.665, 3.083, -7.343) ( 0.00, 0.00, 0.00) 177: 33 ( 51.394, 5.706, 80.344) ( 51.402, 5.723, 80.362) ( 0.02, 0.30, 0.02) 177: bond ( 38.088, -37.097, 84.704) ( 38.092, -37.086, 84.720) ( 0.01, 0.03, 0.02) 177: angle ( 10.741, 8.517, 10.383) ( 10.744, 8.522, 10.385) ( 0.03, 0.06, 0.02) 177: torsion ( -4.202, 1.286, 2.601) ( -4.201, 1.286, 2.601) ( 0.02, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.730, 29.919, -16.938) ( 7.730, 29.920, -16.938) ( 0.00, 0.00, 0.00) 177: electro ( -0.963, 3.081, -0.405) ( -0.963, 3.081, -0.405) ( 0.00, 0.00, 0.00) 177: 34 (-37.323, 42.276, -81.401) (-37.296, 42.302, -81.374) ( 0.07, 0.06, 0.03) 177: bond ( 0.211, 32.125, -12.515) ( 0.230, 32.142, -12.497) ( 0.40, 0.06, 0.14) 177: angle (-22.919, 5.660, -35.599) (-22.912, 5.669, -35.591) ( 0.03, 0.15, 0.02) 177: torsion ( 2.511, -1.101, -2.384) ( 2.511, -1.101, -2.384) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.970, 6.141, -32.380) (-17.970, 6.141, -32.379) ( 0.00, 0.00, 0.00) 177: electro ( 0.844, -0.549, 1.478) ( 0.844, -0.549, 1.478) ( 0.00, 0.00, 0.00) 177: 35 ( 1.767, 0.470, 1.804) ( 1.772, 0.473, 1.816) ( 0.28, 0.12, 0.62) 177: bond ( 1.023, 0.055, 1.841) ( 1.026, 0.055, 1.852) ( 0.32, 0.00, 0.58) 177: angle ( 0.771, 0.161, -0.434) ( 0.773, 0.164, -0.433) ( 0.12, 0.04, 0.02) 177: torsion ( -0.225, 0.060, 0.123) ( -0.225, 0.060, 0.123) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.081, -0.268, 0.349) ( 0.081, -0.268, 0.349) ( 0.00, 0.00, 0.00) 177: electro ( 0.117, 0.463, -0.075) ( 0.117, 0.463, -0.075) ( 0.00, 0.00, 0.00) 177: 36 ( 8.993, -2.785, 7.348) ( 8.998, -2.777, 7.354) ( 0.05, 0.27, 0.09) 177: bond ( 1.748, -2.436, -2.251) ( 1.751, -2.430, -2.246) ( 0.18, 0.24, 0.23) 177: angle ( 8.379, -4.308, 11.192) ( 8.381, -4.306, 11.194) ( 0.02, 0.03, 0.01) 177: torsion ( 0.616, 0.128, 0.342) ( 0.616, 0.128, 0.342) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.850, 3.192, -2.499) ( -2.850, 3.192, -2.499) ( 0.00, 0.00, 0.00) 177: electro ( 1.100, 0.638, 0.563) ( 1.100, 0.638, 0.563) ( 0.00, 0.00, 0.00) 177: 37 ( 3.026, -2.642, 10.074) ( 3.039, -2.638, 10.077) ( 0.42, 0.13, 0.03) 177: bond ( -2.126, -0.638, 0.376) ( -2.114, -0.637, 0.376) ( 0.59, 0.07, 0.02) 177: angle ( 4.279, -5.791, 14.230) ( 4.279, -5.789, 14.232) ( 0.01, 0.04, 0.01) 177: torsion ( 0.003, 0.027, 0.062) ( 0.003, 0.027, 0.062) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.227, 3.093, -5.770) ( 0.227, 3.093, -5.770) ( 0.00, 0.00, 0.00) 177: electro ( 0.644, 0.667, 1.176) ( 0.644, 0.667, 1.176) ( 0.00, 0.00, 0.00) 177: ok 26 # gradients 177: ok 27 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) 177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) 177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5f9e_5vs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fah_5vt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5faj_dcs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fbe_5w5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fbi_5wd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fbk_tcr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fbl_5w9.sdf 177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) 177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) 177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) 177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) 177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) 177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) 177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) 177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) 177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) 177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) 177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) 177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) 177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) 177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) 177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) 177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) 177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) 177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) 177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) 177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) 177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) 177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) 177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) 177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) 177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) 177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) 177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) 177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) 177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) 177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) 177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) 177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) 177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) 177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) 177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) 177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) 177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) 177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) 177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) 177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) 177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) 177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) 177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) 177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) 177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) 177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) 177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) 177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) 177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) 177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) 177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) 177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) 177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) 177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) 177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) 177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) 177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) 177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) 177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) 177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) 177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) 177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) 177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) 177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) 177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) 177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) 177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) 177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) 177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) 177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) 177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) 177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) 177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) 177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) 61: /<>/test/files/../pdb_ligands_sdf/5fbn_5wf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fbo_5wh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fbr_5w7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fbv_5w3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fbw_5w8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fbx_5w4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fc4_5wk.sdf 177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) 177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) 177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) 177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) 177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) 177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) 177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) 177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) 177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) 177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) 177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) 177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) 177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) 177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) 177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) 177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) 177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) 177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) 177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) 177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) 177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) 177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) 177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) 177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) 177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) 177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) 177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) 177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) 177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) 177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) 177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) 177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) 177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) 177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) 177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) 177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) 177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) 177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) 177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) 177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) 177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) 177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) 177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) 177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) 177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) 177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) 177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) 177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) 177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) 177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) 177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) 177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) 177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) 177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) 177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) 177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) 177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) 177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) 177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) 177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) 177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) 177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) 177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) 177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) 177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) 177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) 177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) 177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) 177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) 177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) 177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) 177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) 177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) 177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) 177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) 177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) 177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) 177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) 177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) 177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) 177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) 177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) 177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) 177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) 177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) 177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) 177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) 61: /<>/test/files/../pdb_ligands_sdf/5fc4_5wl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fc6_ap2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fck_5wc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fcw_5ya.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fd2_5xj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fdl_5dv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fdo_5x2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fdp_5wr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fdq_60a.sdf 177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) 177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) 177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) 177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) 177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) 177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) 177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) 177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) 177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) 177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) 177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) 177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) 177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) 177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) 177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) 177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) 177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) 177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) 177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) 177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) 177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) 177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) 177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) 177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) 177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) 177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) 177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) 177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) 177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) 177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) 177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) 177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5fdr_5x3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fdx_5x1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fdz_5x0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fe1_12q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fe2_5wv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fe3_5wx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fe4_5wy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fe5_2qc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fe6_5wz.sdf 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 28 # gradients 177: ok 29 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-266.482, -479.694, -43.813) (-266.456, -479.664, -43.790) ( 0.01, 0.01, 0.05) 177: bond (-76.378, -83.328, 5.828) (-76.359, -83.306, 5.843) ( 0.03, 0.03, 0.27) 177: angle (-184.516, -391.126, -46.098) (-184.508, -391.119, -46.091) ( 0.00, 0.00, 0.02) 177: torsion ( 1.060, -0.726, 1.536) ( 1.060, -0.726, 1.536) ( 0.02, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.793, -4.720, -5.317) ( -6.793, -4.720, -5.317) ( 0.00, 0.00, 0.00) 177: electro ( 0.145, 0.206, 0.239) ( 0.145, 0.206, 0.239) ( 0.00, 0.00, 0.00) 177: 2 (-132.059, 49.062, 150.864) (-132.031, 49.085, 150.890) ( 0.02, 0.05, 0.02) 177: bond ( -1.376, 30.055, -80.272) ( -1.356, 30.069, -80.253) ( 1.43, 0.04, 0.02) 177: angle (-124.451, 16.569, 235.148) (-124.442, 16.579, 235.155) ( 0.01, 0.06, 0.00) 177: torsion ( -2.945, -0.838, -1.648) ( -2.945, -0.837, -1.648) ( 0.01, 0.03, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.377, 3.420, -2.472) ( -3.377, 3.420, -2.472) ( 0.00, 0.00, 0.00) 177: electro ( 0.090, -0.145, 0.108) ( 0.090, -0.145, 0.108) ( 0.00, 0.00, 0.00) 177: 3 (110.160, 148.761, -292.810) (110.190, 148.785, -292.785) ( 0.03, 0.02, 0.01) 177: bond ( 8.731, 23.950, -81.012) ( 8.753, 23.968, -80.997) ( 0.25, 0.07, 0.02) 177: angle (101.841, 71.301, -240.322) (101.848, 71.307, -240.312) ( 0.01, 0.01, 0.00) 177: torsion ( 0.513, 51.059, 29.046) ( 0.513, 51.059, 29.046) ( 0.00, 0.00, 0.00) 177: oop ( -2.509, 2.630, 4.705) ( -2.509, 2.630, 4.704) ( 0.00, 0.00, 0.00) 177: vdw ( 1.594, -0.021, -5.411) ( 1.595, -0.021, -5.411) ( 0.01, 0.00, 0.00) 177: electro ( -0.011, -0.158, 0.186) ( -0.011, -0.158, 0.186) ( 0.00, 0.00, 0.00) 177: 4 (-30.625, 274.618, 409.412) (-30.601, 274.644, 409.441) ( 0.08, 0.01, 0.01) 177: bond (-18.678, 45.805, 103.924) (-18.662, 45.823, 103.946) ( 0.09, 0.04, 0.02) 177: angle ( -9.785, 221.954, 301.672) ( -9.776, 221.961, 301.679) ( 0.08, 0.00, 0.00) 177: torsion ( 0.405, 0.933, -0.441) ( 0.406, 0.934, -0.440) ( 0.01, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.402, 6.262, 4.497) ( -2.402, 6.263, 4.497) ( 0.01, 0.00, 0.00) 177: electro ( -0.166, -0.336, -0.240) ( -0.166, -0.336, -0.240) ( 0.00, 0.00, 0.00) 177: 5 (-137.416, -531.065, -97.350) (-137.384, -531.040, -97.333) ( 0.02, 0.00, 0.02) 177: bond ( 88.506, -87.549, -9.444) ( 88.531, -87.530, -9.433) ( 0.03, 0.02, 0.12) 177: angle (-157.117, -341.106, 92.987) (-157.111, -341.100, 92.994) ( 0.00, 0.00, 0.01) 177: torsion (-51.264, -122.036, -154.726) (-51.263, -122.036, -154.727) ( 0.00, 0.00, 0.00) 177: oop ( -1.611, -11.797, -24.093) ( -1.610, -11.797, -24.093) ( 0.01, 0.00, 0.00) 177: vdw (-15.854, 31.751, -2.089) (-15.853, 31.752, -2.089) ( 0.00, 0.00, 0.00) 177: electro ( -0.077, -0.328, 0.014) ( -0.077, -0.328, 0.014) ( 0.00, 0.00, 0.00) 177: 6 (245.381, 296.830, 31.668) (245.414, 296.859, 31.682) ( 0.01, 0.01, 0.04) 177: bond (-29.392, -55.954, 71.590) (-29.364, -55.933, 71.598) ( 0.09, 0.04, 0.01) 177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00) 177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00) 177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5fe7_5wu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fe8_5wt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fe9_5ws.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fem_60g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fep_41k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fez_9se.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ff2_5xb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ff3_prs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ff4_5zz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ffy_5xd.sdf 177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00) 177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00) 177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03) 177: bond (-149.923, -28.956, 2.127) (-149.897, -28.932, 2.133) ( 0.02, 0.08, 0.27) 177: angle (-208.356, -55.507, -2.256) (-208.351, -55.499, -2.251) ( 0.00, 0.01, 0.20) 177: torsion (-70.028, -4.287, 30.371) (-70.028, -4.286, 30.369) ( 0.00, 0.00, 0.01) 177: oop (-12.729, 8.838, 8.229) (-12.728, 8.838, 8.229) ( 0.00, 0.00, 0.00) 177: vdw ( 39.726, 6.305, -9.508) ( 39.727, 6.305, -9.508) ( 0.00, 0.00, 0.00) 177: electro ( -0.503, 0.533, -0.794) ( -0.503, 0.533, -0.794) ( 0.00, 0.00, 0.00) 177: 8 ( 89.558, -165.608, 378.995) ( 89.583, -165.575, 379.011) ( 0.03, 0.02, 0.00) 177: bond (-12.719, 127.733, 52.907) (-12.701, 127.758, 52.919) ( 0.14, 0.02, 0.02) 177: angle ( 59.540, -254.126, 333.740) ( 59.549, -254.119, 333.744) ( 0.01, 0.00, 0.00) 177: torsion ( 16.921, 0.360, -13.615) ( 16.921, 0.360, -13.616) ( 0.00, 0.01, 0.01) 177: oop ( 8.991, -8.957, 3.518) ( 8.992, -8.956, 3.518) ( 0.00, 0.00, 0.00) 177: vdw ( 17.205, -31.007, 3.025) ( 17.205, -31.006, 3.025) ( 0.00, 0.00, 0.00) 177: electro ( -0.381, 0.388, -0.579) ( -0.381, 0.388, -0.579) ( 0.00, 0.00, 0.00) 177: 9 (181.050, 212.936, -503.785) (181.074, 212.952, -503.754) ( 0.01, 0.01, 0.01) 177: bond ( 54.926, 21.639, -111.990) ( 54.943, 21.649, -111.962) ( 0.03, 0.05, 0.02) 177: angle (154.408, 215.364, -335.099) (154.416, 215.371, -335.095) ( 0.00, 0.00, 0.00) 177: torsion (-22.776, -29.287, -77.090) (-22.776, -29.288, -77.091) ( 0.00, 0.00, 0.00) 177: oop ( 14.301, 11.997, -6.900) ( 14.301, 11.997, -6.899) ( 0.00, 0.00, 0.00) 177: vdw (-19.011, -7.904, 28.441) (-19.010, -7.903, 28.441) ( 0.00, 0.01, 0.00) 177: electro ( -0.798, 1.127, -1.148) ( -0.798, 1.127, -1.148) ( 0.00, 0.00, 0.00) 177: 10 (-110.980, -89.621, 508.052) (-110.951, -89.590, 508.066) ( 0.03, 0.03, 0.00) 177: bond ( 59.114, 26.350, -5.703) ( 59.132, 26.376, -5.692) ( 0.03, 0.10, 0.19) 177: angle (-159.699, -148.196, 364.979) (-159.690, -148.191, 364.982) ( 0.01, 0.00, 0.00) 177: torsion ( 26.353, 29.164, 110.319) ( 26.353, 29.164, 110.319) ( 0.00, 0.00, 0.00) 177: oop ( -4.165, 8.811, 20.079) ( -4.165, 8.811, 20.079) ( 0.00, 0.00, 0.00) 177: vdw (-32.950, -5.653, 18.948) (-32.949, -5.652, 18.948) ( 0.00, 0.00, 0.00) 177: electro ( 0.368, -0.097, -0.570) ( 0.368, -0.097, -0.570) ( 0.00, 0.00, 0.00) 177: 11 ( 56.378, -4.697, -170.713) ( 56.403, -4.667, -170.689) ( 0.05, 0.64, 0.01) 177: bond (-90.846, -30.106, 8.396) (-90.828, -30.087, 8.413) ( 0.02, 0.07, 0.20) 177: angle (119.802, 13.861, -237.361) (119.810, 13.871, -237.353) ( 0.01, 0.07, 0.00) 177: torsion ( 29.207, 14.568, 65.225) ( 29.207, 14.568, 65.225) ( 0.00, 0.00, 0.00) 177: oop ( -3.616, -0.940, -3.440) ( -3.616, -0.940, -3.440) ( 0.00, 0.00, 0.00) 177: vdw ( 1.733, -2.762, -2.198) ( 1.733, -2.762, -2.198) ( 0.00, 0.00, 0.00) 177: electro ( 0.097, 0.683, -1.336) ( 0.097, 0.683, -1.336) ( 0.00, 0.00, 0.00) 177: 12 (180.244, -95.216, -388.464) (180.269, -95.191, -388.435) ( 0.01, 0.03, 0.01) 177: bond ( 50.891, -34.511, -102.084) ( 50.909, -34.494, -102.063) ( 0.04, 0.05, 0.02) 177: angle (129.592, -56.377, -281.676) (129.599, -56.369, -281.668) ( 0.01, 0.01, 0.00) 177: torsion ( -0.461, 0.236, -0.331) ( -0.461, 0.236, -0.331) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.263, -4.446, -3.428) ( 0.263, -4.446, -3.428) ( 0.00, 0.00, 0.00) 177: electro ( -0.041, -0.118, -0.945) ( -0.041, -0.118, -0.945) ( 0.00, 0.00, 0.00) 177: 13 (177.159, -749.884, 357.327) (177.174, -749.860, 357.355) ( 0.01, 0.00, 0.01) 177: bond (-44.902, -130.055, 126.312) (-44.885, -130.041, 126.343) ( 0.04, 0.01, 0.02) 177: angle (216.616, -602.738, 233.791) (216.618, -602.728, 233.790) ( 0.00, 0.00, 0.00) 177: torsion ( 1.742, -11.601, -8.917) ( 1.740, -11.601, -8.919) ( 0.13, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.733, -4.260, 5.522) ( 3.734, -4.260, 5.522) ( 0.00, 0.00, 0.00) 177: electro ( -0.031, -1.230, 0.619) ( -0.031, -1.230, 0.619) ( 0.00, 0.00, 0.00) 177: 14 (-556.433, 545.313, 144.224) (-556.456, 545.339, 144.202) ( 0.00, 0.00, 0.02) 177: bond ( 81.201, 143.057, -90.224) ( 81.207, 143.080, -90.217) ( 0.01, 0.02, 0.01) 177: angle (-649.254, 403.667, 216.950) (-649.268, 403.671, 216.934) ( 0.00, 0.00, 0.01) 177: torsion ( 7.273, 2.361, 10.183) ( 7.258, 2.361, 10.170) ( 0.20, 0.00, 0.13) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.736, -4.191, 9.144) ( 4.736, -4.190, 9.144) ( 0.00, 0.00, 0.00) 177: electro ( -0.389, 0.418, -1.830) ( -0.389, 0.418, -1.830) ( 0.00, 0.00, 0.00) 177: 15 ( 76.350, 389.501, -193.205) ( 76.358, 389.506, -193.187) ( 0.01, 0.00, 0.01) 177: bond (-16.374, -6.624, -25.478) (-16.366, -6.622, -25.460) ( 0.05, 0.02, 0.07) 177: angle (100.420, 396.337, -167.640) (100.420, 396.341, -167.641) ( 0.00, 0.00, 0.00) 177: torsion ( -2.927, 5.455, 0.463) ( -2.927, 5.455, 0.463) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.167, 0.434, -0.320) ( -0.167, 0.434, -0.319) ( 0.00, 0.00, 0.00) 177: electro ( -4.602, -6.102, -0.229) ( -4.602, -6.102, -0.229) ( 0.00, 0.00, 0.00) 177: 16 ( 78.937, 133.256, -20.896) ( 78.950, 133.259, -20.894) ( 0.02, 0.00, 0.01) 177: bond ( 57.660, -9.711, -1.294) ( 57.674, -9.710, -1.293) ( 0.02, 0.01, 0.02) 177: angle ( 24.213, 146.344, -19.060) ( 24.213, 146.346, -19.059) ( 0.00, 0.00, 0.01) 177: torsion ( 0.031, 0.059, 0.940) ( 0.031, 0.059, 0.940) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.860, -3.336, -1.462) ( -2.860, -3.336, -1.462) ( 0.00, 0.00, 0.00) 177: electro ( -0.107, -0.099, -0.020) ( -0.107, -0.099, -0.020) ( 0.00, 0.00, 0.00) 177: 17 ( 96.618, 110.889, -34.524) ( 96.621, 110.897, -34.515) ( 0.00, 0.01, 0.03) 177: bond ( 0.060, 35.420, 37.564) ( 0.060, 35.427, 37.571) ( 0.00, 0.02, 0.02) 177: angle ( 97.288, 76.300, -72.104) ( 97.290, 76.301, -72.103) ( 0.00, 0.00, 0.00) 177: torsion ( -0.377, 0.283, -0.266) ( -0.377, 0.283, -0.266) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.298, -0.992, 0.292) ( -0.298, -0.992, 0.292) ( 0.00, 0.00, 0.00) 177: electro ( -0.055, -0.122, -0.010) ( -0.055, -0.122, -0.010) ( 0.00, 0.00, 0.00) 177: 18 (152.532, 125.133, 49.263) (152.534, 125.140, 49.273) ( 0.00, 0.01, 0.02) 177: bond ( 1.891, 37.018, -40.293) ( 1.892, 37.025, -40.286) ( 0.01, 0.02, 0.02) 177: angle (152.656, 91.410, 91.178) (152.658, 91.411, 91.179) ( 0.00, 0.00, 0.00) 177: torsion ( 0.516, -0.455, -0.394) ( 0.516, -0.455, -0.394) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.445, -2.751, -1.170) ( -2.445, -2.751, -1.170) ( 0.00, 0.00, 0.00) 177: electro ( -0.086, -0.090, -0.057) ( -0.086, -0.090, -0.057) ( 0.00, 0.00, 0.00) 177: 19 ( 33.598, 47.349, 77.603) ( 33.602, 47.354, 77.613) ( 0.01, 0.01, 0.01) 177: bond ( 19.727, -25.506, 49.933) ( 19.729, -25.503, 49.943) ( 0.01, 0.01, 0.02) 177: angle ( 16.295, 69.516, 29.060) ( 16.297, 69.518, 29.061) ( 0.01, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5fg5_5xf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fg6_5xe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fgk_5xg.sdf 177: torsion ( 1.324, -0.032, -0.539) ( 1.324, -0.032, -0.539) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.715, 3.219, -0.642) ( -3.715, 3.219, -0.642) ( 0.00, 0.00, 0.00) 177: electro ( -0.034, 0.151, -0.208) ( -0.034, 0.151, -0.208) ( 0.00, 0.00, 0.00) 177: 20 ( 90.303, 55.220, 37.006) ( 90.306, 55.226, 37.017) ( 0.00, 0.01, 0.03) 177: bond ( 0.943, 37.503, 57.728) ( 0.944, 37.507, 57.738) ( 0.03, 0.01, 0.02) 177: angle ( 87.895, 16.775, -12.335) ( 87.898, 16.776, -12.334) ( 0.00, 0.01, 0.01) 177: torsion ( 0.010, 0.212, -0.138) ( 0.010, 0.212, -0.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.240, 0.796, -8.184) ( 1.240, 0.796, -8.184) ( 0.02, 0.00, 0.00) 177: electro ( 0.215, -0.065, -0.065) ( 0.215, -0.065, -0.065) ( 0.00, 0.00, 0.00) 177: 21 (-63.090, -43.510, -52.283) (-63.085, -43.498, -52.281) ( 0.01, 0.03, 0.00) 177: bond (-21.882, -53.796, 9.267) (-21.880, -53.784, 9.268) ( 0.01, 0.02, 0.01) 177: angle (-42.282, 6.801, -60.352) (-42.280, 6.801, -60.350) ( 0.01, 0.01, 0.00) 177: torsion ( 0.135, 0.242, 1.726) ( 0.135, 0.242, 1.726) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.898, 3.181, -2.868) ( 0.899, 3.181, -2.868) ( 0.02, 0.00, 0.00) 177: electro ( 0.041, 0.062, -0.056) ( 0.041, 0.062, -0.056) ( 0.00, 0.00, 0.00) 177: 22 (-26.831, -85.474, -162.750) (-26.818, -85.471, -162.747) ( 0.05, 0.00, 0.00) 177: bond ( 48.229, -13.904, -17.372) ( 48.241, -13.903, -17.370) ( 0.02, 0.01, 0.01) 177: angle (-75.013, -75.597, -147.824) (-75.012, -75.596, -147.822) ( 0.00, 0.00, 0.00) 177: torsion ( 0.039, 0.436, -0.240) ( 0.039, 0.436, -0.240) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.104, 3.478, 2.557) ( -0.104, 3.478, 2.557) ( 0.00, 0.00, 0.00) 177: electro ( 0.018, 0.113, 0.128) ( 0.018, 0.113, 0.128) ( 0.00, 0.00, 0.00) 177: 23 ( 33.747, -52.410, -106.699) ( 33.750, -52.404, -106.689) ( 0.01, 0.01, 0.01) 177: bond (-16.946, 27.100, -50.783) (-16.944, 27.103, -50.773) ( 0.01, 0.01, 0.02) 177: angle ( 51.568, -82.556, -61.278) ( 51.570, -82.553, -61.278) ( 0.00, 0.00, 0.00) 177: torsion ( -0.261, -0.133, 0.016) ( -0.261, -0.133, 0.016) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.764, 3.067, 5.256) ( -0.764, 3.067, 5.256) ( 0.00, 0.00, 0.00) 177: electro ( 0.149, 0.111, 0.090) ( 0.149, 0.111, 0.090) ( 0.00, 0.00, 0.00) 177: 24 ( 49.461, -53.866, -118.082) ( 49.465, -53.854, -118.079) ( 0.01, 0.02, 0.00) 177: bond (-19.199, -42.597, -7.004) (-19.197, -42.585, -7.004) ( 0.01, 0.03, 0.01) 177: angle ( 70.070, -12.969, -113.206) ( 70.072, -12.969, -113.204) ( 0.00, 0.00, 0.00) 177: torsion ( 0.095, -0.051, 0.051) ( 0.095, -0.051, 0.051) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.554, 1.700, 1.922) ( -1.554, 1.700, 1.922) ( 0.00, 0.00, 0.00) 177: electro ( 0.049, 0.051, 0.155) ( 0.049, 0.051, 0.155) ( 0.00, 0.00, 0.00) 177: 25 (-25.952, 20.240, -3.550) (-25.947, 20.250, -3.547) ( 0.02, 0.05, 0.09) 177: bond ( 1.906, 3.328, -1.859) ( 1.909, 3.337, -1.856) ( 0.15, 0.26, 0.15) 177: angle (-23.590, 6.922, -11.820) (-23.588, 6.923, -11.820) ( 0.01, 0.01, 0.00) 177: torsion ( -5.397, 12.560, 17.032) ( -5.397, 12.561, 17.032) ( 0.00, 0.00, 0.00) 177: oop ( -0.943, -3.058, -6.468) ( -0.943, -3.058, -6.468) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5fh6_5xm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fh7_5xl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fh8_5xk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fhm_5xp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fhn_5xo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fho_5xn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fhr_dnc.sdf 177: vdw ( 1.851, 0.130, -0.420) ( 1.851, 0.130, -0.420) ( 0.00, 0.00, 0.00) 177: electro ( 0.220, 0.357, -0.016) ( 0.220, 0.357, -0.016) ( 0.00, 0.00, 0.00) 177: 26 ( 48.248, -41.655, -49.930) ( 48.259, -41.652, -49.928) ( 0.02, 0.01, 0.00) 177: bond ( 9.516, 2.414, 4.595) ( 9.527, 2.415, 4.598) ( 0.12, 0.03, 0.06) 177: angle ( -4.786, -23.109, 22.053) ( -4.786, -23.107, 22.054) ( 0.00, 0.01, 0.00) 177: torsion ( 38.058, -14.848, -71.060) ( 38.058, -14.848, -71.061) ( 0.00, 0.00, 0.00) 177: oop ( 4.587, -5.572, -6.578) ( 4.587, -5.572, -6.578) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, -0.651, 0.336) ( 0.374, -0.651, 0.336) ( 0.00, 0.00, 0.00) 177: electro ( 0.499, 0.111, 0.724) ( 0.499, 0.111, 0.724) ( 0.00, 0.00, 0.00) 177: 27 (-40.977, 7.509, 19.060) (-40.974, 7.509, 19.074) ( 0.01, 0.00, 0.07) 177: bond ( 1.028, -0.156, 4.309) ( 1.029, -0.156, 4.323) ( 0.07, 0.00, 0.32) 177: angle (-13.326, 32.552, 4.350) (-13.325, 32.553, 4.350) ( 0.01, 0.00, 0.00) 177: torsion (-20.425, -20.126, 4.133) (-20.425, -20.127, 4.133) ( 0.00, 0.00, 0.00) 177: oop ( -8.448, -5.700, 1.805) ( -8.448, -5.700, 1.805) ( 0.00, 0.00, 0.00) 177: vdw ( -0.589, 1.362, 3.138) ( -0.589, 1.362, 3.138) ( 0.00, 0.00, 0.00) 177: electro ( 0.783, -0.423, 1.325) ( 0.783, -0.423, 1.325) ( 0.00, 0.00, 0.00) 177: 28 (-97.293, 158.369, -77.769) (-97.282, 158.372, -77.764) ( 0.01, 0.00, 0.01) 177: bond ( -9.367, -1.702, 6.347) ( -9.357, -1.702, 6.352) ( 0.10, 0.02, 0.07) 177: angle (-80.364, 143.566, -79.911) (-80.363, 143.569, -79.911) ( 0.00, 0.00, 0.00) 177: torsion ( -6.084, 24.848, -2.304) ( -6.084, 24.848, -2.303) ( 0.00, 0.00, 0.01) 177: oop ( -2.651, -5.664, -5.423) ( -2.651, -5.664, -5.423) ( 0.00, 0.00, 0.00) 177: vdw ( 1.654, -3.117, 3.458) ( 1.654, -3.117, 3.458) ( 0.01, 0.00, 0.00) 177: electro ( -0.480, 0.438, 0.064) ( -0.480, 0.438, 0.064) ( 0.00, 0.00, 0.00) 177: 29 ( 46.424, 30.854, 66.418) ( 46.435, 30.860, 66.421) ( 0.02, 0.02, 0.00) 177: bond ( 61.542, 36.037, 8.889) ( 61.552, 36.041, 8.890) ( 0.02, 0.01, 0.01) 177: angle (-12.493, 3.768, 71.212) (-12.492, 3.770, 71.214) ( 0.01, 0.05, 0.00) 177: torsion ( 0.930, -1.144, -1.798) ( 0.930, -1.144, -1.798) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.446, -8.200, -12.840) ( -4.446, -8.199, -12.840) ( 0.00, 0.00, 0.00) 177: electro ( 0.892, 0.393, 0.955) ( 0.892, 0.393, 0.955) ( 0.00, 0.00, 0.00) 177: 30 (-48.239, 25.591, 117.949) (-48.237, 25.605, 117.952) ( 0.00, 0.05, 0.00) 177: bond ( -6.792, 53.013, 9.932) ( -6.792, 53.026, 9.933) ( 0.01, 0.03, 0.01) 177: angle (-43.464, -26.225, 110.281) (-43.462, -26.225, 110.283) ( 0.00, 0.00, 0.00) 177: torsion ( 1.154, 0.032, 0.620) ( 1.154, 0.032, 0.620) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.846, -1.353, -3.547) ( 0.846, -1.353, -3.547) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, 0.124, 0.662) ( 0.017, 0.124, 0.662) ( 0.00, 0.00, 0.00) 177: 31 (-56.565, 43.312, 101.137) (-56.560, 43.315, 101.148) ( 0.01, 0.01, 0.01) 177: bond ( 23.742, -12.645, 46.900) ( 23.745, -12.644, 46.910) ( 0.01, 0.01, 0.02) 177: angle (-81.124, 57.327, 56.513) (-81.122, 57.329, 56.514) ( 0.00, 0.00, 0.00) 177: torsion ( -0.177, -0.309, 0.007) ( -0.177, -0.309, 0.007) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.958, -1.189, -2.767) ( 0.958, -1.189, -2.767) ( 0.00, 0.00, 0.00) 177: electro ( 0.037, 0.127, 0.484) ( 0.037, 0.127, 0.484) ( 0.00, 0.00, 0.00) 177: 32 (-45.479, 41.742, 115.912) (-45.466, 41.746, 115.915) ( 0.03, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5fi2_5xx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fi4_5xv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fi6_5xy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fi7_5xz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fi8_5y5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fi9_nt8.sdf 177: bond (-49.033, -17.444, 10.722) (-49.021, -17.442, 10.722) ( 0.02, 0.01, 0.01) 177: angle ( 2.327, 59.493, 107.416) ( 2.327, 59.495, 107.418) ( 0.01, 0.00, 0.00) 177: torsion ( -0.160, 0.329, -0.198) ( -0.160, 0.329, -0.198) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.559, -0.627, -2.586) ( 1.559, -0.627, -2.586) ( 0.00, 0.00, 0.00) 177: electro ( -0.172, -0.008, 0.558) ( -0.172, -0.008, 0.558) ( 0.00, 0.00, 0.00) 177: 33 (293.648, -251.208, -276.812) (293.638, -251.194, -276.821) ( 0.00, 0.01, 0.00) 177: bond ( -6.169, -16.241, 7.214) ( -6.167, -16.229, 7.216) ( 0.03, 0.07, 0.03) 177: angle (299.894, -238.899, -280.972) (299.888, -238.896, -280.978) ( 0.00, 0.00, 0.00) 177: torsion ( -4.857, -0.334, -4.901) ( -4.862, -0.334, -4.905) ( 0.10, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( 4.779, 4.265, 1.847) ( 4.779, 4.265, 1.847) ( 0.00, 0.00, 0.00) 177: ok 30 # gradients 177: ok 31 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( -3.442, -19.470, -1.727) ( -3.415, -19.442, -1.701) ( 0.78, 0.14, 1.49) 177: bond (-12.046, -1.217, -1.927) (-12.027, -1.199, -1.908) ( 0.16, 1.52, 0.97) 177: angle ( 7.238, -12.120, 0.945) ( 7.246, -12.112, 0.952) ( 0.11, 0.07, 0.66) 177: torsion ( 0.582, -6.068, -1.073) ( 0.582, -6.068, -1.073) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.998, 0.178, 0.421) ( 0.998, 0.178, 0.421) ( 0.00, 0.00, 0.00) 177: electro ( -0.214, -0.242, -0.093) ( -0.214, -0.242, -0.093) ( 0.00, 0.00, 0.00) 177: 2 (245.840, -11.757, 72.267) (245.875, -11.718, 72.276) ( 0.01, 0.33, 0.01) 177: bond ( 77.690, 69.207, 45.161) ( 77.715, 69.238, 45.167) ( 0.03, 0.04, 0.01) 177: angle (172.284, -82.905, 35.928) (172.294, -82.898, 35.930) ( 0.01, 0.01, 0.01) 177: torsion ( 2.384, 5.248, -10.001) ( 2.384, 5.248, -9.999) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.633, -2.172, -2.491) ( -7.633, -2.172, -2.491) ( 0.00, 0.00, 0.00) 177: electro ( 1.115, -1.134, 3.669) ( 1.115, -1.134, 3.669) ( 0.00, 0.00, 0.00) 177: 3 ( -5.078, 4.446, -6.954) ( -5.074, 4.459, -6.952) ( 0.07, 0.29, 0.03) 177: bond ( 1.459, 4.293, -0.351) ( 1.460, 4.305, -0.351) ( 0.10, 0.29, 0.00) 177: angle ( -2.925, 0.321, -8.216) ( -2.923, 0.322, -8.214) ( 0.07, 0.01, 0.03) 177: torsion ( -0.484, 0.301, 1.681) ( -0.484, 0.301, 1.681) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.960, -0.223, -0.119) ( -3.960, -0.223, -0.119) ( 0.00, 0.00, 0.00) 177: electro ( 0.833, -0.247, 0.052) ( 0.833, -0.247, 0.052) ( 0.00, 0.00, 0.00) 177: 4 ( 0.711, 2.002, -4.913) ( 0.717, 2.008, -4.907) ( 0.45, 0.30, 0.13) 177: bond ( 2.553, -2.568, -2.673) ( 2.558, -2.564, -2.668) ( 0.18, 0.18, 0.19) 177: angle ( 6.931, 6.816, 0.094) ( 6.933, 6.818, 0.096) ( 0.02, 0.02, 0.01) 177: torsion ( 0.207, 1.182, -0.937) ( 0.207, 1.182, -0.937) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00) 177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40) 61: /<>/test/files/../pdb_ligands_sdf/5fic_6e0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fiu_y3j.sdf 177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46) 177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00) 177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.944, -0.045, -0.815) ( -0.944, -0.045, -0.815) ( 0.00, 0.00, 0.00) 177: electro ( 0.413, -0.650, 0.106) ( 0.413, -0.650, 0.106) ( 0.00, 0.00, 0.00) 177: 6 (-36.959, 41.759, 10.918) (-36.945, 41.776, 10.920) ( 0.04, 0.04, 0.02) 177: bond (-35.916, 42.475, 9.669) (-35.905, 42.491, 9.670) ( 0.03, 0.04, 0.01) 177: angle ( 17.939, 12.987, 9.543) ( 17.941, 12.988, 9.543) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, -0.725, 1.780) ( -0.378, -0.725, 1.781) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.582, -23.931, -9.878) (-18.581, -23.931, -9.877) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 10.953, -0.197) ( -0.021, 10.953, -0.197) ( 0.00, 0.00, 0.00) 177: 7 (-199.429, 120.899, -77.246) (-199.398, 120.930, -77.238) ( 0.02, 0.03, 0.01) 177: bond ( 13.550, -89.413, -25.470) ( 13.572, -89.390, -25.463) ( 0.16, 0.03, 0.03) 177: angle (-210.716, 213.999, -68.344) (-210.707, 214.006, -68.343) ( 0.00, 0.00, 0.00) 177: torsion ( -4.940, -8.461, 21.084) ( -4.940, -8.461, 21.085) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.003, 3.819, 1.416) ( 8.003, 3.819, 1.416) ( 0.00, 0.00, 0.00) 177: electro ( -5.327, 0.956, -5.932) ( -5.327, 0.956, -5.932) ( 0.00, 0.00, 0.00) 177: 8 ( 17.829, -6.420, -8.233) ( 17.839, -6.411, -8.232) ( 0.06, 0.14, 0.02) 177: bond ( 11.126, -10.112, -2.792) ( 11.135, -10.104, -2.792) ( 0.08, 0.07, 0.02) 177: angle ( 2.321, 2.490, 0.248) ( 2.323, 2.491, 0.248) ( 0.07, 0.06, 0.02) 177: torsion ( 1.088, 3.350, -7.788) ( 1.088, 3.350, -7.788) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.125, -0.148, -0.002) ( 0.125, -0.148, -0.002) ( 0.00, 0.00, 0.00) 177: electro ( 3.169, -2.000, 2.101) ( 3.169, -2.000, 2.101) ( 0.00, 0.00, 0.00) 177: 9 (225.116, -321.223, 133.735) (225.145, -321.196, 133.756) ( 0.01, 0.01, 0.02) 177: bond ( -7.634, -53.638, -8.757) ( -7.613, -53.619, -8.744) ( 0.28, 0.04, 0.15) 177: angle (237.812, -267.792, 150.866) (237.821, -267.785, 150.875) ( 0.00, 0.00, 0.01) 177: torsion ( -4.970, -6.735, -10.679) ( -4.970, -6.735, -10.679) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.986, 8.543, 3.971) ( 1.986, 8.543, 3.971) ( 0.00, 0.00, 0.00) 177: electro ( -2.078, -1.601, -1.667) ( -2.078, -1.601, -1.667) ( 0.00, 0.00, 0.00) 177: 10 ( 18.528, 116.935, -222.952) ( 18.546, 116.955, -222.926) ( 0.10, 0.02, 0.01) 177: bond ( 2.883, 25.720, 65.467) ( 2.898, 25.734, 65.488) ( 0.52, 0.05, 0.03) 177: angle ( 6.976, 87.919, -281.200) ( 6.979, 87.924, -281.195) ( 0.04, 0.01, 0.00) 177: torsion ( -3.682, -6.591, -12.371) ( -3.682, -6.591, -12.372) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.215, 13.749, 3.629) ( 13.216, 13.749, 3.630) ( 0.00, 0.00, 0.00) 177: electro ( -0.864, -3.861, 1.523) ( -0.864, -3.861, 1.523) ( 0.00, 0.00, 0.00) 177: 11 (-263.679, 218.198, 51.373) (-263.650, 218.212, 51.399) ( 0.01, 0.01, 0.05) 177: bond (-86.760, 50.952, 24.119) (-86.735, 50.959, 24.136) ( 0.03, 0.01, 0.07) 177: angle (-183.958, 105.187, 32.275) (-183.954, 105.194, 32.283) ( 0.00, 0.01, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5fiv_3tl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fj2_xeb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fjk_em6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fjv_epj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fkj_g0w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fky_2j4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fl0_71i.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fl1_dv1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fl4_9fk.sdf 177: torsion ( 11.442, 45.536, -10.233) ( 11.442, 45.536, -10.232) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.258, 8.635, 3.973) ( -4.258, 8.635, 3.973) ( 0.01, 0.00, 0.00) 177: electro ( -0.145, 7.888, 1.239) ( -0.145, 7.888, 1.239) ( 0.00, 0.00, 0.00) 177: 12 ( 33.659, -29.203, -13.271) ( 33.660, -29.198, -13.260) ( 0.00, 0.02, 0.08) 177: bond ( -2.965, -10.550, -17.782) ( -2.964, -10.546, -17.773) ( 0.01, 0.03, 0.06) 177: angle ( 29.381, -16.906, 5.130) ( 29.382, -16.904, 5.130) ( 0.00, 0.01, 0.01) 177: torsion ( 2.468, -2.830, 1.267) ( 2.468, -2.830, 1.267) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.831, 3.273, -1.575) ( 6.831, 3.273, -1.575) ( 0.00, 0.00, 0.00) 177: electro ( -2.057, -2.191, -0.311) ( -2.057, -2.191, -0.311) ( 0.00, 0.00, 0.00) 177: 13 ( 34.183, -87.299, 25.278) ( 34.193, -87.289, 25.282) ( 0.03, 0.01, 0.02) 177: bond ( 19.364, -72.216, 32.658) ( 19.373, -72.208, 32.660) ( 0.05, 0.01, 0.01) 177: angle ( 19.573, -26.239, -15.673) ( 19.574, -26.237, -15.671) ( 0.01, 0.01, 0.01) 177: torsion ( -2.281, 5.380, 13.128) ( -2.280, 5.380, 13.128) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.612, 3.838, -4.037) ( -2.611, 3.839, -4.037) ( 0.01, 0.00, 0.00) 177: electro ( 0.138, 1.937, -0.798) ( 0.138, 1.937, -0.798) ( 0.00, 0.00, 0.00) 177: 14 (-146.962, -31.735, 70.658) (-146.940, -31.723, 70.705) ( 0.02, 0.04, 0.07) 177: bond ( 62.265, 2.720, -105.238) ( 62.280, 2.728, -105.200) ( 0.02, 0.27, 0.04) 177: angle (-199.845, -11.711, 169.340) (-199.837, -11.707, 169.347) ( 0.00, 0.04, 0.00) 177: torsion ( -3.423, -15.710, 3.976) ( -3.423, -15.710, 3.976) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.752, -0.703, 4.859) ( -9.752, -0.703, 4.859) ( 0.00, 0.00, 0.00) 177: electro ( 3.792, -6.331, -2.278) ( 3.792, -6.331, -2.278) ( 0.00, 0.00, 0.00) 177: 15 ( 26.723, -0.726, -10.858) ( 26.726, -0.714, -10.856) ( 0.01, 0.94, 0.03) 177: bond ( -0.092, -2.399, -0.719) ( -0.092, -2.387, -0.718) ( 0.00, 0.53, 0.08) 177: angle ( 27.753, 2.469, -11.756) ( 27.757, 2.469, -11.754) ( 0.01, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.584, 0.797, 0.768) ( -2.584, 0.797, 0.768) ( 0.00, 0.00, 0.00) 177: electro ( 1.645, -1.594, 0.848) ( 1.645, -1.594, 0.848) ( 0.00, 0.00, 0.00) 177: 16 ( 62.434, -27.811, 26.947) ( 62.438, -27.810, 26.973) ( 0.01, 0.01, 0.10) 177: bond ( -3.261, -2.027, 15.582) ( -3.260, -2.027, 15.608) ( 0.03, 0.02, 0.16) 177: angle ( 64.819, -38.061, 8.596) ( 64.821, -38.059, 8.596) ( 0.00, 0.00, 0.00) 177: torsion ( 5.845, 10.205, 2.546) ( 5.845, 10.205, 2.546) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.040, -0.891, 3.300) ( -9.040, -0.891, 3.300) ( 0.00, 0.00, 0.00) 177: electro ( 4.070, 2.963, -3.077) ( 4.070, 2.963, -3.077) ( 0.00, 0.00, 0.00) 177: 17 (-111.712, 155.037, -72.705) (-111.687, 155.062, -72.679) ( 0.02, 0.02, 0.03) 177: bond (-61.202, 38.262, -28.857) (-61.186, 38.277, -28.840) ( 0.03, 0.04, 0.06) 177: angle (-47.834, 110.585, -38.924) (-47.825, 110.594, -38.915) ( 0.02, 0.01, 0.02) 177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00) 177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00) 177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18) 177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10) 177: angle ( -6.494, -32.659, -49.288) ( -6.485, -32.649, -49.279) ( 0.14, 0.03, 0.02) 177: torsion ( -0.656, -30.683, 14.655) ( -0.656, -30.683, 14.655) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.375, -3.297, -0.779) ( 2.376, -3.297, -0.779) ( 0.01, 0.00, 0.01) 177: electro ( -4.893, 0.633, 0.495) ( -4.893, 0.633, 0.495) ( 0.00, 0.00, 0.00) 177: 19 ( 47.130, -64.556, -23.523) ( 47.157, -64.529, -23.496) ( 0.06, 0.04, 0.11) 177: bond ( 6.702, -5.903, -10.312) ( 6.720, -5.885, -10.294) ( 0.28, 0.31, 0.18) 177: angle ( 35.929, -62.760, 8.488) ( 35.937, -62.752, 8.496) ( 0.02, 0.01, 0.09) 177: torsion ( -4.275, -1.779, -0.880) ( -4.275, -1.779, -0.880) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.580, 4.470, -19.699) ( 8.580, 4.470, -19.698) ( 0.00, 0.00, 0.00) 177: electro ( 0.194, 1.417, -1.119) ( 0.194, 1.417, -1.119) ( 0.00, 0.00, 0.00) 177: 20 ( 66.259, 1.063, 44.559) ( 66.286, 1.090, 44.586) ( 0.04, 2.51, 0.06) 177: bond ( 16.923, 12.912, 10.627) ( 16.941, 12.930, 10.646) ( 0.11, 0.14, 0.17) 177: angle ( 41.049, -17.605, 36.677) ( 41.058, -17.597, 36.685) ( 0.02, 0.04, 0.02) 177: torsion ( 4.433, -3.963, -2.662) ( 4.433, -3.963, -2.662) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.881, 8.342, 0.937) ( 3.882, 8.343, 0.937) ( 0.00, 0.00, 0.01) 177: electro ( -0.028, 1.377, -1.020) ( -0.028, 1.377, -1.020) ( 0.00, 0.00, 0.00) 177: 21 (161.649, -26.573, 179.307) (161.666, -26.533, 179.332) ( 0.01, 0.15, 0.01) 177: bond ( 94.358, 10.667, 108.046) ( 94.370, 10.699, 108.064) ( 0.01, 0.30, 0.02) 177: angle ( 77.084, -26.454, 48.484) ( 77.089, -26.445, 48.490) ( 0.01, 0.03, 0.01) 177: torsion ( 4.284, 1.677, -0.546) ( 4.284, 1.677, -0.545) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.887, -10.429, 18.556) ( -9.887, -10.429, 18.557) ( 0.00, 0.00, 0.00) 177: electro ( -4.190, -2.034, 4.766) ( -4.190, -2.034, 4.766) ( 0.00, 0.00, 0.00) 177: 22 ( 16.326, -2.093, -12.862) ( 16.329, -2.087, -12.851) ( 0.02, 0.27, 0.09) 177: bond ( 1.374, -9.398, -16.143) ( 1.374, -9.395, -16.132) ( 0.01, 0.04, 0.06) 177: angle ( 13.409, 3.381, -0.828) ( 13.411, 3.383, -0.828) ( 0.02, 0.06, 0.05) 177: torsion ( -2.701, 3.135, -2.055) ( -2.701, 3.135, -2.056) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.563, 3.317, 4.624) ( 4.564, 3.317, 4.624) ( 0.01, 0.00, 0.00) 177: electro ( -0.319, -2.527, 1.540) ( -0.319, -2.527, 1.540) ( 0.00, 0.00, 0.00) 177: 23 (-128.902, -31.257, -143.473) (-128.891, -31.236, -143.459) ( 0.01, 0.07, 0.01) 177: bond (-109.862, -24.952, -130.010) (-109.852, -24.937, -129.998) ( 0.01, 0.06, 0.01) 177: angle (-20.264, 1.010, -19.757) (-20.263, 1.015, -19.755) ( 0.00, 0.53, 0.01) 177: torsion ( -4.483, -0.658, 3.897) ( -4.482, -0.658, 3.897) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.898, -9.446, 3.735) ( 1.898, -9.445, 3.735) ( 0.00, 0.00, 0.00) 177: electro ( 3.808, 2.789, -1.338) ( 3.808, 2.789, -1.338) ( 0.00, 0.00, 0.00) 177: 24 ( -8.341, 2.414, -5.418) ( -8.334, 2.421, -5.413) ( 0.09, 0.30, 0.08) 177: bond ( -6.765, 6.691, -4.681) ( -6.759, 6.697, -4.679) ( 0.09, 0.08, 0.06) 177: angle ( -5.987, -8.347, -3.300) ( -5.986, -8.345, -3.298) ( 0.02, 0.02, 0.05) 177: torsion ( -0.111, 0.005, 0.168) ( -0.111, 0.005, 0.168) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.529, 4.505, 1.876) ( 4.529, 4.505, 1.876) ( 0.00, 0.00, 0.00) 177: electro ( -0.007, -0.441, 0.519) ( -0.007, -0.441, 0.519) ( 0.00, 0.00, 0.00) 177: 25 (-13.180, -6.027, 0.187) (-13.174, -6.021, 0.194) ( 0.04, 0.10, 0.14) 177: bond ( -6.492, -6.842, 7.764) ( -6.488, -6.838, 7.769) ( 0.06, 0.07, 0.07) 177: angle (-10.193, -2.422, -10.642) (-10.192, -2.420, -10.641) ( 0.01, 0.06, 0.01) 177: torsion ( 0.015, -0.018, -0.004) ( 0.015, -0.018, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.489, 3.271, 2.934) ( 3.489, 3.271, 2.934) ( 0.00, 0.00, 0.00) 177: electro ( 0.001, -0.016, 0.136) ( 0.001, -0.016, 0.136) ( 0.00, 0.00, 0.00) 177: 26 ( -6.072, -6.676, -11.912) ( -6.068, -6.669, -11.903) ( 0.07, 0.10, 0.07) 177: bond ( 4.340, -7.274, -8.578) ( 4.342, -7.268, -8.571) ( 0.04, 0.07, 0.08) 177: angle (-14.802, -2.793, -5.131) (-14.800, -2.791, -5.130) ( 0.01, 0.05, 0.02) 177: torsion ( -0.025, 0.231, -0.209) ( -0.025, 0.231, -0.209) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.175, 3.216, 1.878) ( 4.175, 3.216, 1.878) ( 0.00, 0.00, 0.00) 177: electro ( 0.239, -0.056, 0.129) ( 0.239, -0.056, 0.129) ( 0.00, 0.00, 0.00) 177: 27 ( -7.930, 6.898, 0.377) ( -7.923, 6.906, 0.381) ( 0.10, 0.11, 0.16) 177: bond ( -7.674, 7.398, -4.124) ( -7.668, 7.404, -4.122) ( 0.08, 0.08, 0.05) 177: angle ( -4.404, 2.474, 12.635) ( -4.403, 2.475, 12.637) ( 0.02, 0.05, 0.02) 177: torsion ( -0.939, -0.873, 0.177) ( -0.939, -0.873, 0.177) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.164, -1.720, -8.316) ( 5.164, -1.720, -8.316) ( 0.00, 0.00, 0.00) 177: electro ( -0.077, -0.380, 0.004) ( -0.077, -0.380, 0.004) ( 0.00, 0.00, 0.00) 177: 28 ( -1.673, 11.278, 8.469) ( -1.664, 11.283, 8.474) ( 0.50, 0.05, 0.06) 177: bond ( 7.443, 5.640, 5.085) ( 7.450, 5.644, 5.088) ( 0.09, 0.07, 0.06) 177: angle (-12.872, 8.560, 9.347) (-12.871, 8.561, 9.348) ( 0.01, 0.02, 0.02) 177: torsion ( -0.163, 0.947, -0.812) ( -0.163, 0.947, -0.812) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.057, -3.384, -5.345) ( 4.057, -3.384, -5.345) ( 0.00, 0.00, 0.00) 177: electro ( -0.138, -0.486, 0.195) ( -0.138, -0.486, 0.195) ( 0.00, 0.00, 0.00) 177: 29 (-11.864, 1.706, 10.277) (-11.860, 1.712, 10.285) ( 0.04, 0.36, 0.08) 177: bond ( -6.333, -7.421, 8.992) ( -6.330, -7.416, 8.999) ( 0.05, 0.06, 0.07) 177: angle ( -7.898, 12.822, 5.013) ( -7.897, 12.824, 5.014) ( 0.02, 0.01, 0.02) 177: torsion ( 0.783, -0.088, 0.479) ( 0.783, -0.088, 0.479) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.664, -3.431, -4.196) ( 1.664, -3.431, -4.196) ( 0.00, 0.00, 0.00) 177: electro ( -0.080, -0.176, -0.010) ( -0.080, -0.176, -0.010) ( 0.00, 0.00, 0.00) 177: 30 ( 7.091, 27.558, 8.407) ( 7.093, 27.573, 8.409) ( 0.03, 0.05, 0.02) 177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01) 177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01) 177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5fl5_82e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fl6_y0r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fnq_s0w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fnr_xms.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fns_xyy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fnt_0pl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fnu_l6i.sdf 61: /<>/test/files/../pdb_ligands_sdf/5foi_my8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5foq_gc8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fp0_szc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fp3_3ji.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00) 177: 31 (-22.391, 51.361, -14.964) (-22.388, 51.382, -14.956) ( 0.01, 0.04, 0.05) 177: bond ( 6.860, 28.919, 15.644) ( 6.861, 28.939, 15.650) ( 0.02, 0.07, 0.04) 177: angle (-41.399, 32.772, -42.455) (-41.398, 32.773, -42.454) ( 0.00, 0.00, 0.00) 177: torsion ( -0.709, -0.239, 0.753) ( -0.709, -0.239, 0.753) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.115, -10.092, 3.590) ( 3.115, -10.092, 3.590) ( 0.00, 0.00, 0.00) 177: electro ( 9.743, 0.001, 7.505) ( 9.743, 0.001, 7.505) ( 0.00, 0.00, 0.00) 177: ok 32 # gradients 177: ok 33 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 9.939, -1.844, 0.003) ( 9.975, -1.828, 0.032) ( 0.36, 0.87, 0.01) 177: bond ( 3.343, -0.578, 0.071) ( 3.368, -0.569, 0.092) ( 0.74, 0.55, 0.15) 177: angle ( 31.094, -5.861, -0.074) ( 31.105, -5.859, -0.069) ( 0.03, 0.05, 0.04) 177: torsion ( 0.003, 0.006, -0.008) ( 0.003, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: oop ( 0.000, 0.002, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 177: vdw (-23.368, 4.375, 0.016) (-23.367, 4.375, 0.016) ( 0.00, 0.00, 0.00) 177: electro ( -1.134, 0.212, 0.001) ( -1.134, 0.212, 0.001) ( 0.00, 0.00, 0.00) 177: 2 ( 28.160, 0.299, 9.627) ( 28.197, 0.315, 9.655) ( 0.13, 0.47, 0.29) 177: bond ( 65.349, -12.154, 0.347) ( 65.377, -12.146, 0.365) ( 0.04, 0.07, 0.64) 177: angle (-20.964, 1.627, -3.468) (-20.956, 1.630, -3.461) ( 0.04, 0.21, 0.21) 177: torsion ( -0.099, -0.520, 0.342) ( -0.099, -0.517, 0.343) ( 0.00, 0.18, 0.05) 177: oop ( -0.006, -0.032, 0.021) ( -0.006, -0.031, 0.021) ( 0.00, 0.00, 0.00) 177: vdw (-14.566, 12.237, 14.094) (-14.566, 12.237, 14.095) ( 0.00, 0.00, 0.00) 177: electro ( -1.554, -0.858, -1.709) ( -1.554, -0.858, -1.709) ( 0.00, 0.00, 0.00) 177: 3 (-45.505, -25.091, -54.783) (-45.469, -25.075, -54.756) ( 0.08, 0.06, 0.05) 177: bond (-27.912, -50.685, -84.497) (-27.885, -50.676, -84.479) ( 0.10, 0.02, 0.02) 177: angle (-31.895, 12.396, 11.675) (-31.886, 12.399, 11.682) ( 0.03, 0.03, 0.06) 177: torsion ( 0.506, 2.702, -1.797) ( 0.507, 2.705, -1.796) ( 0.01, 0.12, 0.08) 177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 13.729, 10.503, 19.852) ( 13.730, 10.503, 19.852) ( 0.00, 0.00, 0.00) 177: electro ( 0.064, -0.017, -0.009) ( 0.064, -0.017, -0.009) ( 0.00, 0.00, 0.00) 177: 4 (-100.866, 18.886, 0.220) (-100.831, 18.902, 0.248) ( 0.04, 0.09, 0.62) 177: bond (-146.522, 27.515, 0.261) (-146.497, 27.525, 0.282) ( 0.02, 0.03, 0.54) 177: angle ( 25.917, -4.877, -0.055) ( 25.927, -4.873, -0.049) ( 0.04, 0.08, 0.03) 177: torsion ( -0.011, -0.056, 0.029) ( -0.011, -0.053, 0.030) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.650, -3.678, -0.015) ( 19.651, -3.678, -0.015) ( 0.00, 0.00, 0.00) 177: electro ( 0.100, -0.019, -0.000) ( 0.100, -0.019, -0.000) ( 0.00, 0.00, 0.00) 177: 5 (-33.743, 39.837, 54.381) (-33.706, 39.853, 54.408) ( 0.11, 0.04, 0.05) 177: bond ( -7.951, 57.195, 84.198) ( -7.923, 57.203, 84.216) ( 0.35, 0.01, 0.02) 177: angle (-34.355, -0.042, -11.650) (-34.346, -0.038, -11.643) ( 0.02, 0.02, 0.06) 177: torsion ( -0.473, -2.543, 1.684) ( -0.473, -2.540, 1.686) ( 0.01, 0.12, 0.08) 61: /<>/test/files/../pdb_ligands_sdf/5fp4_yc8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fp8_auy.sdf 177: oop ( -0.002, -0.010, 0.007) ( -0.002, -0.010, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 8.972, -14.754, -19.867) ( 8.972, -14.754, -19.866) ( 0.00, 0.00, 0.00) 177: electro ( 0.066, -0.008, 0.009) ( 0.066, -0.008, 0.009) ( 0.00, 0.00, 0.00) 177: 6 ( 26.431, -10.762, -9.864) ( 26.468, -10.746, -9.836) ( 0.14, 0.15, 0.28) 177: bond ( 65.571, -12.525, -0.673) ( 65.598, -12.516, -0.654) ( 0.04, 0.07, 1.25) 177: angle (-20.069, 6.056, 3.500) (-20.061, 6.059, 3.507) ( 0.04, 0.05, 0.20) 177: torsion ( 0.082, 0.448, -0.301) ( 0.082, 0.451, -0.299) ( 0.00, 0.16, 0.05) 177: oop ( 0.006, 0.030, -0.021) ( 0.006, 0.031, -0.020) ( 0.00, 0.00, 0.00) 177: vdw (-18.022, -6.133, -14.081) (-18.022, -6.133, -14.080) ( 0.00, 0.00, 0.00) 177: electro ( -1.136, 1.362, 1.710) ( -1.136, 1.362, 1.710) ( 0.00, 0.00, 0.00) 177: 7 ( 43.541, -7.873, -0.219) ( 43.576, -7.844, -0.204) ( 0.08, 0.37, 0.33) 177: bond ( 62.966, -11.497, -0.240) ( 62.991, -11.476, -0.232) ( 0.04, 0.18, 0.18) 177: angle ( -8.473, 1.575, 0.022) ( -8.463, 1.581, 0.026) ( 0.12, 0.39, 0.01) 177: torsion ( -0.001, -0.004, 0.001) ( -0.001, -0.003, 0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.001) ( -0.000, -0.000, -0.001) ( 0.00, 0.00, 0.00) 177: vdw (-10.662, 2.000, -0.002) (-10.661, 2.000, -0.001) ( 0.01, 0.01, 0.00) 177: electro ( -0.290, 0.054, 0.000) ( -0.290, 0.054, 0.000) ( 0.00, 0.00, 0.00) 177: 8 (-21.512, 8.533, -2.211) (-21.475, 8.561, -2.197) ( 0.17, 0.33, 0.64) 177: bond (-14.149, -11.677, 8.514) (-14.120, -11.658, 8.521) ( 0.20, 0.16, 0.08) 177: angle ( 3.182, -11.624, 6.552) ( 3.190, -11.617, 6.555) ( 0.26, 0.06, 0.04) 177: torsion ( 0.078, 0.413, 0.693) ( 0.078, 0.415, 0.697) ( 0.00, 0.06, 0.28) 177: oop ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.010) ( 0.00, 0.00, 0.00) 177: vdw (-10.303, 31.921, -18.294) (-10.303, 31.922, -18.294) ( 0.00, 0.00, 0.00) 177: electro ( -0.319, -0.494, 0.334) ( -0.319, -0.494, 0.334) ( 0.00, 0.00, 0.00) 177: 9 ( 48.973, 3.976, -7.897) ( 49.009, 4.004, -7.883) ( 0.08, 0.71, 0.17) 177: bond ( 14.699, -28.406, 15.232) ( 14.727, -28.387, 15.238) ( 0.19, 0.07, 0.04) 177: angle ( 10.705, 7.865, -5.884) ( 10.713, 7.872, -5.882) ( 0.07, 0.09, 0.04) 177: torsion ( -0.002, -0.014, -0.025) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.01) 177: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 177: vdw ( 23.330, 24.333, -17.077) ( 23.331, 24.334, -17.077) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, 0.197, -0.145) ( 0.241, 0.197, -0.145) ( 0.00, 0.00, 0.00) 177: 10 (-17.572, 3.303, 0.003) (-17.551, 3.326, 0.014) ( 0.12, 0.71, 0.00) 177: bond (-30.271, 5.697, -0.018) (-30.260, 5.718, -0.010) ( 0.04, 0.37, 0.01) 177: angle ( -9.557, 1.759, 0.022) ( -9.549, 1.761, 0.022) ( 0.09, 0.08, 0.00) 177: torsion ( 0.002, 0.010, 0.016) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 24.936, -4.665, -0.019) ( 24.936, -4.665, -0.019) ( 0.00, 0.00, 0.00) 177: electro ( -2.681, 0.502, 0.002) ( -2.681, 0.502, 0.002) ( 0.00, 0.00, 0.00) 177: 11 ( 43.607, -21.492, 7.803) ( 43.645, -21.465, 7.816) ( 0.09, 0.13, 0.17) 177: bond ( 23.408, 21.070, -15.181) ( 23.439, 21.088, -15.174) ( 0.13, 0.08, 0.04) 177: angle ( 7.071, -11.144, 5.829) ( 7.078, -11.137, 5.832) ( 0.11, 0.07, 0.04) 177: torsion ( -0.004, -0.020, -0.035) ( -0.004, -0.019, -0.031) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.002, -0.004) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 177: vdw ( 12.978, -31.126, 17.049) ( 12.978, -31.125, 17.049) ( 0.00, 0.00, 0.00) 177: electro ( 0.154, -0.270, 0.145) ( 0.154, -0.270, 0.145) ( 0.00, 0.00, 0.00) 177: 12 (-22.333, -0.735, 2.460) (-22.296, -0.706, 2.474) ( 0.16, 2.08, 0.57) 177: bond ( -8.286, 15.559, -8.353) ( -8.259, 15.579, -8.346) ( 0.33, 0.13, 0.08) 177: angle ( 7.262, 9.568, -6.515) ( 7.270, 9.575, -6.513) ( 0.12, 0.07, 0.04) 177: torsion ( -0.075, -0.398, -0.671) ( -0.075, -0.397, -0.667) ( 0.00, 0.06, 0.27) 177: oop ( 0.001, 0.007, 0.012) ( 0.001, 0.008, 0.013) ( 0.00, 0.00, 0.00) 177: vdw (-21.116, -26.047, 18.320) (-21.116, -26.047, 18.321) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.576, -0.333) ( -0.119, 0.576, -0.333) ( 0.00, 0.00, 0.00) 177: 13 ( -3.438, -4.662, 3.047) ( -3.431, -4.655, 3.051) ( 0.21, 0.17, 0.14) 177: bond ( -3.155, -3.471, 2.414) ( -3.150, -3.464, 2.417) ( 0.16, 0.18, 0.12) 177: angle ( -1.327, 0.924, -0.402) ( -1.325, 0.925, -0.401) ( 0.16, 0.10, 0.01) 177: torsion ( -0.010, -0.054, -0.092) ( -0.010, -0.054, -0.091) ( 0.00, 0.00, 0.01) 177: oop ( -0.001, -0.003, -0.005) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) 177: vdw ( 0.656, -1.568, 0.868) ( 0.656, -1.568, 0.868) ( 0.00, 0.00, 0.00) 177: electro ( 0.399, -0.490, 0.264) ( 0.399, -0.490, 0.264) ( 0.00, 0.00, 0.00) 177: 14 ( -1.038, -6.052, 3.764) ( -1.032, -6.042, 3.767) ( 0.51, 0.16, 0.10) 177: bond ( 1.964, -3.904, 2.094) ( 1.966, -3.895, 2.096) ( 0.12, 0.24, 0.13) 177: angle ( -4.094, -1.377, 1.278) ( -4.091, -1.377, 1.278) ( 0.07, 0.03, 0.02) 177: torsion ( 0.005, 0.024, 0.041) ( 0.005, 0.025, 0.041) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.289, 0.109, -0.100) ( 0.289, 0.109, -0.100) ( 0.00, 0.00, 0.00) 177: electro ( 0.800, -0.904, 0.451) ( 0.800, -0.904, 0.451) ( 0.00, 0.00, 0.00) 177: 15 ( 39.547, 17.387, 40.717) ( 39.575, 17.414, 40.744) ( 0.07, 0.15, 0.07) 177: bond ( 13.148, 10.036, 18.899) ( 13.166, 10.055, 18.918) ( 0.14, 0.19, 0.10) 177: angle ( 18.212, 2.244, 10.544) ( 18.220, 2.251, 10.551) ( 0.05, 0.30, 0.07) 177: torsion ( -0.087, -0.474, 0.315) ( -0.087, -0.473, 0.315) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.697, 5.765, 11.093) ( 7.697, 5.765, 11.094) ( 0.01, 0.00, 0.00) 177: electro ( 0.577, -0.184, -0.134) ( 0.577, -0.184, -0.134) ( 0.00, 0.00, 0.00) 177: 16 (-21.609, 4.057, 0.045) (-21.594, 4.059, 0.048) ( 0.07, 0.05, 0.01) 177: bond ( -9.567, 1.788, 0.006) ( -9.552, 1.789, 0.006) ( 0.15, 0.03, 0.00) 177: angle ( 0.003, 0.018, 0.026) ( 0.004, 0.019, 0.028) ( 0.00, 0.00, 0.01) 177: torsion ( -0.001, -0.005, 0.003) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( -8.832, 1.655, 0.008) ( -8.832, 1.655, 0.008) ( 0.00, 0.01, 0.00) 177: electro ( -3.213, 0.602, 0.002) ( -3.213, 0.602, 0.002) ( 0.00, 0.00, 0.00) 177: 17 (-27.099, 9.944, 6.522) (-27.093, 9.949, 6.531) ( 0.02, 0.05, 0.14) 177: bond ( -2.971, 3.963, 5.094) ( -2.968, 3.968, 5.102) ( 0.09, 0.12, 0.15) 177: angle ( 5.464, 0.715, 2.624) ( 5.467, 0.715, 2.625) ( 0.05, 0.00, 0.02) 177: torsion ( -0.047, -0.247, 0.164) ( -0.047, -0.246, 0.164) ( 0.00, 0.01, 0.00) 177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: vdw (-34.109, 3.803, -5.190) (-34.108, 3.803, -5.190) ( 0.00, 0.00, 0.00) 177: electro ( 4.561, 1.700, 3.837) ( 4.561, 1.700, 3.837) ( 0.00, 0.00, 0.00) 177: 18 ( 30.504, -30.620, -40.444) ( 30.531, -30.594, -40.417) ( 0.09, 0.09, 0.07) 177: bond ( 8.498, -14.006, -18.729) ( 8.516, -13.988, -18.710) ( 0.21, 0.13, 0.10) 177: angle ( 16.251, -8.841, -10.464) ( 16.259, -8.834, -10.457) ( 0.05, 0.08, 0.07) 177: torsion ( 0.079, 0.420, -0.281) ( 0.079, 0.420, -0.280) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.071, -8.155, -11.104) ( 5.072, -8.155, -11.103) ( 0.01, 0.00, 0.00) 177: electro ( 0.605, -0.037, 0.133) ( 0.605, -0.037, 0.133) ( 0.00, 0.00, 0.00) 177: 19 (-28.792, 0.611, -6.408) (-28.783, 0.615, -6.399) ( 0.03, 0.21, 0.14) 177: bond ( -4.128, -2.571, -5.000) ( -4.122, -2.569, -4.992) ( 0.13, 0.08, 0.16) 177: angle ( 4.816, -2.635, -2.623) ( 4.818, -2.635, -2.623) ( 0.04, 0.02, 0.02) 177: torsion ( 0.046, 0.249, -0.167) ( 0.046, 0.250, -0.167) ( 0.00, 0.01, 0.00) 177: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.011, 0.007) ( 0.00, 0.00, 0.00) 177: vdw (-33.156, 8.814, 5.218) (-33.155, 8.814, 5.218) ( 0.00, 0.00, 0.00) 177: electro ( 3.632, -3.234, -3.843) ( 3.632, -3.234, -3.843) ( 0.00, 0.00, 0.00) 177: 20 ( -1.417, 5.561, -3.069) ( -1.412, 5.572, -3.065) ( 0.32, 0.19, 0.14) 177: bond ( -1.679, 4.331, -2.400) ( -1.677, 4.341, -2.397) ( 0.09, 0.23, 0.13) 177: angle ( -1.475, -0.360, 0.378) ( -1.472, -0.360, 0.379) ( 0.21, 0.01, 0.01) 177: torsion ( 0.009, 0.049, 0.083) ( 0.009, 0.050, 0.084) ( 0.00, 0.00, 0.01) 177: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.004) ( 0.00, 0.00, 0.00) 177: vdw ( 1.178, 1.225, -0.870) ( 1.178, 1.225, -0.870) ( 0.01, 0.00, 0.00) 177: electro ( 0.549, 0.313, -0.265) ( 0.549, 0.313, -0.265) ( 0.00, 0.00, 0.00) 177: 21 ( 1.256, 6.103, -3.821) ( 1.264, 6.110, -3.817) ( 0.66, 0.11, 0.10) 177: bond ( 3.309, 2.985, -2.153) ( 3.315, 2.991, -2.151) ( 0.19, 0.17, 0.12) 177: angle ( -3.351, 2.788, -1.285) ( -3.350, 2.790, -1.284) ( 0.06, 0.05, 0.02) 177: torsion ( -0.003, -0.018, -0.030) ( -0.003, -0.017, -0.029) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.230, -0.206, 0.099) ( 0.230, -0.206, 0.099) ( 0.00, 0.00, 0.00) 177: electro ( 1.072, 0.553, -0.452) ( 1.072, 0.553, -0.452) ( 0.00, 0.00, 0.00) 177: 22 ( 4.183, 6.263, -8.296) ( 4.188, 6.272, -8.290) ( 0.12, 0.14, 0.06) 177: bond ( -3.539, 5.280, -3.647) ( -3.536, 5.287, -3.644) ( 0.09, 0.14, 0.10) 177: angle ( 8.074, -0.673, -8.814) ( 8.075, -0.672, -8.812) ( 0.02, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.302, 1.409, 4.011) ( -0.302, 1.409, 4.011) ( 0.00, 0.00, 0.00) 177: electro ( -0.049, 0.248, 0.155) ( -0.049, 0.248, 0.155) ( 0.00, 0.00, 0.00) 177: 23 ( 1.760, -9.935, 3.608) ( 1.768, -9.928, 3.612) ( 0.42, 0.07, 0.11) 177: bond ( -4.804, -4.755, 2.671) ( -4.798, -4.749, 2.673) ( 0.13, 0.13, 0.07) 177: angle ( 6.694, -7.578, -1.445) ( 6.695, -7.577, -1.443) ( 0.02, 0.01, 0.14) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.003, 2.330, 2.074) ( -0.003, 2.330, 2.074) ( 0.00, 0.00, 0.00) 177: electro ( -0.127, 0.067, 0.308) ( -0.127, 0.067, 0.308) ( 0.00, 0.00, 0.00) 177: 24 ( 19.965, -2.748, 0.181) ( 19.972, -2.743, 0.189) ( 0.03, 0.18, 0.14) 177: bond ( 4.537, -3.942, -5.382) ( 4.541, -3.938, -5.375) ( 0.10, 0.09, 0.12) 177: angle (-13.992, -2.615, -9.907) (-13.990, -2.614, -9.906) ( 0.01, 0.06, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5fp9_4sv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fpb_ha6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fpf_5zi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fpg_q28.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fpl_qay.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fpm_iwt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fq9_c6s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fqb_ok3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fqd_lvy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fqp_gqd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fqr_qhg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fqs_j0w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fqt_7qn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fqv_vqi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fri_zuq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5frm_wa5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5frn_quw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fro_xxj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fsi_8dg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fsk_h6y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fsl_uan.sdf 177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00) 177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06) 177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10) 177: angle ( 7.750, -2.293, 8.703) ( 7.751, -2.291, 8.705) ( 0.01, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.787, -1.191, -3.976) ( -0.787, -1.191, -3.976) ( 0.00, 0.00, 0.00) 177: electro ( -0.137, -0.213, -0.155) ( -0.137, -0.213, -0.155) ( 0.00, 0.00, 0.00) 177: 26 ( 19.499, -4.596, -0.325) ( 19.508, -4.593, -0.317) ( 0.05, 0.07, 0.25) 177: bond ( 5.574, 2.012, 5.268) ( 5.581, 2.013, 5.275) ( 0.13, 0.05, 0.12) 177: angle (-12.096, 7.610, 9.892) (-12.095, 7.612, 9.894) ( 0.01, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 26.986, -14.368, -15.473) ( 26.987, -14.368, -15.473) ( 0.00, 0.00, 0.00) 177: electro ( -0.965, 0.151, -0.012) ( -0.965, 0.151, -0.012) ( 0.00, 0.00, 0.00) 177: 27 ( 5.268, 8.549, -3.580) ( 5.272, 8.559, -3.576) ( 0.07, 0.13, 0.11) 177: bond ( -2.739, 6.061, -2.633) ( -2.737, 6.071, -2.631) ( 0.08, 0.17, 0.07) 177: angle ( 9.010, 4.695, 1.457) ( 9.012, 4.695, 1.459) ( 0.02, 0.01, 0.14) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.860, -2.190, -2.096) ( -0.860, -2.190, -2.096) ( 0.00, 0.00, 0.00) 177: electro ( -0.142, -0.017, -0.308) ( -0.142, -0.017, -0.308) ( 0.00, 0.00, 0.00) 177: ok 34 # gradients 177: ok 35 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (217.209, 187.514, 330.409) (217.234, 187.528, 330.435) ( 0.01, 0.01, 0.01) 177: bond (211.685, 155.105, 283.667) (211.703, 155.111, 283.687) ( 0.01, 0.00, 0.01) 177: angle ( -3.964, 51.185, 16.965) ( -3.958, 51.192, 16.972) ( 0.14, 0.01, 0.04) 177: torsion ( -2.356, -23.585, 13.663) ( -2.356, -23.584, 13.663) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.690, 6.517, 14.239) ( 8.691, 6.517, 14.240) ( 0.00, 0.00, 0.00) 177: electro ( 3.155, -1.708, 1.874) ( 3.155, -1.708, 1.874) ( 0.00, 0.00, 0.00) 177: 2 (-126.283, 23.279, 78.476) (-126.255, 23.305, 78.505) ( 0.02, 0.11, 0.04) 177: bond (-83.933, 34.546, 58.541) (-83.914, 34.565, 58.559) ( 0.02, 0.05, 0.03) 177: angle (-25.194, -15.507, -5.861) (-25.186, -15.499, -5.852) ( 0.03, 0.05, 0.16) 177: torsion ( -0.848, 3.185, 0.882) ( -0.847, 3.186, 0.883) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-16.236, 0.628, 23.904) (-16.236, 0.628, 23.905) ( 0.00, 0.00, 0.00) 177: electro ( -0.073, 0.426, 1.009) ( -0.073, 0.426, 1.009) ( 0.00, 0.00, 0.00) 177: 3 (-101.376, -91.619, 80.919) (-101.347, -91.592, 80.946) ( 0.03, 0.03, 0.03) 177: bond (-54.446, -68.193, 60.016) (-54.428, -68.175, 60.035) ( 0.03, 0.03, 0.03) 177: angle (-20.728, -10.594, 8.671) (-20.719, -10.586, 8.679) ( 0.04, 0.08, 0.10) 177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5fsm_n91.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fsn_6q3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fso_s76.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ftg_nbr.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 27 N 61: /<>/test/files/../pdb_ligands_sdf/5fto_ymx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ftq_u4w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fum_sof.sdf 177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) 177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) 177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) 177: angle ( 17.681, -1.428, 19.899) ( 17.688, -1.421, 19.905) ( 0.03, 0.51, 0.03) 177: torsion ( -0.986, 6.062, 0.679) ( -0.986, 6.063, 0.679) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.762, -4.223, -14.758) (-11.761, -4.223, -14.758) ( 0.00, 0.00, 0.00) 177: electro ( -0.681, -0.389, -2.248) ( -0.681, -0.389, -2.248) ( 0.00, 0.00, 0.00) 177: 5 (113.406, -39.406, -104.121) (113.433, -39.380, -104.093) ( 0.02, 0.07, 0.03) 177: bond ( 80.632, -35.303, -58.525) ( 80.651, -35.285, -58.507) ( 0.02, 0.05, 0.03) 177: angle ( 14.870, -2.308, -19.874) ( 14.879, -2.300, -19.865) ( 0.06, 0.34, 0.05) 177: torsion ( 0.122, -2.184, -1.544) ( 0.123, -2.184, -1.543) ( 0.00, 0.02, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 17.613, 0.250, -24.092) ( 17.613, 0.250, -24.092) ( 0.00, 0.00, 0.00) 177: electro ( 0.168, 0.139, -0.086) ( 0.168, 0.139, -0.086) ( 0.00, 0.00, 0.00) 177: 6 ( 82.709, 70.383, -104.203) ( 82.737, 70.410, -104.175) ( 0.03, 0.04, 0.03) 177: bond ( 54.952, 69.597, -60.182) ( 54.970, 69.616, -60.163) ( 0.03, 0.03, 0.03) 177: angle ( -1.834, -9.782, -31.818) ( -1.825, -9.774, -31.809) ( 0.50, 0.08, 0.03) 177: torsion ( 2.726, 0.984, -0.073) ( 2.727, 0.984, -0.073) ( 0.01, 0.04, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 26.430, 8.903, -12.275) ( 26.431, 8.903, -12.275) ( 0.00, 0.00, 0.00) 177: electro ( 0.434, 0.681, 0.145) ( 0.434, 0.681, 0.145) ( 0.00, 0.00, 0.00) 177: 7 (-81.366, -64.293, -112.248) (-81.339, -64.266, -112.220) ( 0.03, 0.04, 0.02) 177: bond (-49.826, -55.720, -73.216) (-49.807, -55.701, -73.197) ( 0.04, 0.03, 0.03) 177: angle (-25.623, -7.932, -31.950) (-25.615, -7.925, -31.942) ( 0.03, 0.10, 0.03) 177: torsion ( -0.025, 0.016, 0.004) ( -0.025, 0.016, 0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.002, -0.680, -7.188) ( -6.002, -0.680, -7.188) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.023, 0.102) ( 0.110, 0.023, 0.102) ( 0.00, 0.00, 0.00) 177: 8 (-84.909, -97.294, -211.537) (-84.886, -97.258, -211.505) ( 0.03, 0.04, 0.02) 177: bond (-64.569, -159.993, -205.131) (-64.552, -159.963, -205.104) ( 0.03, 0.02, 0.01) 177: angle (-21.580, 8.756, 34.671) (-21.575, 8.761, 34.675) ( 0.02, 0.06, 0.01) 177: torsion ( 0.086, 52.261, -45.427) ( 0.086, 52.262, -45.427) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.392, 1.198, 4.044) ( 1.392, 1.198, 4.044) ( 0.01, 0.01, 0.00) 177: electro ( -0.238, 0.483, 0.307) ( -0.238, 0.483, 0.307) ( 0.00, 0.00, 0.00) 177: 9 ( 47.135, -20.490, -79.746) ( 47.138, -20.486, -79.727) ( 0.01, 0.02, 0.02) 177: bond ( 23.650, 25.473, -69.737) ( 23.653, 25.475, -69.719) ( 0.01, 0.01, 0.03) 177: angle ( 7.691, -29.676, -8.234) ( 7.692, -29.675, -8.234) ( 0.01, 0.00, 0.00) 177: torsion ( 10.115, -17.057, -2.801) ( 10.114, -17.057, -2.801) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) 177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) 177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) 61: /<>/test/files/../pdb_ligands_sdf/5fun_gza.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fuq_dtc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fut_pq7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fv7_r3z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fve_2ho.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fvo_d8h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fvp_wos.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fvr_h65.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fvy_w64.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fvz_w67.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fw0_w30.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fwg_gpr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fwr_3x8.sdf 177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) 177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) 177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.779, 5.337, 5.446) ( -3.778, 5.337, 5.446) ( 0.01, 0.00, 0.00) 177: electro ( 0.314, -3.023, -1.802) ( 0.314, -3.023, -1.802) ( 0.00, 0.00, 0.00) 177: 11 (-91.763, -3.754, 31.627) (-91.731, -3.718, 31.634) ( 0.04, 0.95, 0.02) 177: bond (-115.629, 31.876, 11.097) (-115.607, 31.903, 11.099) ( 0.02, 0.09, 0.02) 177: angle ( 40.424, -23.656, -4.616) ( 40.434, -23.649, -4.615) ( 0.02, 0.03, 0.02) 177: torsion ( -3.029, -18.365, 20.747) ( -3.029, -18.365, 20.751) ( 0.00, 0.00, 0.02) 177: oop ( 0.009, 0.135, -0.575) ( 0.009, 0.135, -0.575) ( 0.00, 0.00, 0.01) 177: vdw (-16.945, 5.217, 3.707) (-16.944, 5.217, 3.707) ( 0.00, 0.00, 0.00) 177: electro ( 3.407, 1.040, 1.267) ( 3.407, 1.040, 1.267) ( 0.00, 0.00, 0.00) 177: 12 (-16.917, 0.368, -2.780) (-16.880, 0.403, -2.771) ( 0.22, 1.29, 0.30) 177: bond ( -8.035, -13.185, -3.327) ( -8.007, -13.159, -3.325) ( 0.34, 0.20, 0.05) 177: angle ( 6.508, 32.172, 7.826) ( 6.518, 32.180, 7.827) ( 0.14, 0.03, 0.01) 177: torsion ( 0.011, 0.610, -2.907) ( 0.011, 0.610, -2.901) ( 0.00, 0.02, 0.19) 177: oop ( -0.005, 0.065, -0.288) ( -0.005, 0.066, -0.287) ( 0.00, 0.00, 0.02) 177: vdw (-15.584, -19.036, -3.769) (-15.584, -19.036, -3.769) ( 0.00, 0.00, 0.00) 177: electro ( 0.187, -0.259, -0.316) ( 0.187, -0.259, -0.316) ( 0.00, 0.00, 0.00) 177: 13 ( 11.270, -95.690, -41.525) ( 11.309, -95.656, -41.516) ( 0.34, 0.04, 0.02) 177: bond ( 28.466, 16.983, 3.015) ( 28.496, 17.006, 3.017) ( 0.11, 0.14, 0.06) 177: angle ( 3.964, -95.948, -24.764) ( 3.972, -95.938, -24.764) ( 0.19, 0.01, 0.00) 177: torsion ( -0.141, 1.849, -7.029) ( -0.141, 1.849, -7.023) ( 0.00, 0.02, 0.08) 177: oop ( -0.018, 0.196, -0.781) ( -0.018, 0.196, -0.780) ( 0.00, 0.00, 0.06) 177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00) 177: electro ( 0.669, -0.364, -0.121) ( 0.669, -0.364, -0.121) ( 0.00, 0.00, 0.00) 177: 14 (-140.188, 98.160, 73.920) (-140.150, 98.198, 73.928) ( 0.03, 0.04, 0.01) 177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01) 177: angle (-60.873, 53.130, 19.549) (-60.863, 53.140, 19.549) ( 0.02, 0.02, 0.00) 177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01) 177: oop ( 0.007, -0.075, 0.304) ( 0.007, -0.075, 0.304) ( 0.00, 0.00, 0.00) 177: vdw ( 6.636, -3.098, -8.519) ( 6.637, -3.098, -8.519) ( 0.01, 0.01, 0.00) 177: electro ( -2.809, 1.240, -1.070) ( -2.809, 1.240, -1.070) ( 0.00, 0.00, 0.00) 177: 15 (232.724, 225.345, 56.880) (232.765, 225.385, 56.890) ( 0.02, 0.02, 0.02) 177: bond (208.431, 186.218, 54.498) (208.462, 186.248, 54.502) ( 0.01, 0.02, 0.01) 177: angle ( 7.144, 16.209, 14.422) ( 7.154, 16.218, 14.423) ( 0.14, 0.06, 0.01) 177: torsion ( 0.685, 3.522, -15.763) ( 0.685, 3.523, -15.757) ( 0.01, 0.02, 0.03) 177: oop ( 0.010, 0.195, -0.759) ( 0.010, 0.195, -0.758) ( 0.00, 0.00, 0.00) 177: vdw ( 19.014, 18.420, 4.425) ( 19.014, 18.420, 4.425) ( 0.00, 0.00, 0.00) 177: electro ( -2.560, 0.781, 0.056) ( -2.560, 0.781, 0.056) ( 0.00, 0.00, 0.00) 177: 16 (-27.321, 38.880, -5.682) (-27.282, 38.914, -5.673) ( 0.14, 0.09, 0.16) 177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) 177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) 177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5fxq_gd5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fxr_8ln.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fxs_ozn.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 29 N 61: /<>/test/files/../pdb_ligands_sdf/5fy8_n81.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fyb_77j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fym_2hg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fyt_wqs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fyu_by4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fyv_oaa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fyy_n6y.sdf 177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) 177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) 177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) 177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15) 177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00) 177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02) 177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00) 177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00) 177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02) 177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02) 177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02) 177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00) 177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00) 177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02) 177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02) 177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03) 177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00) 177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00) 177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01) 177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00) 177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01) 177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00) 177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00) 177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02) 177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01) 177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00) 177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00) 177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00) 177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01) 177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00) 177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01) 177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5fyz_nyk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fz0_dj6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fz1_w77.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fz6_mn1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fz7_wgt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fz9_nuk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzb_ys6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzc_d8s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fze_h0x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzf_uun.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzg_7ia.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzh_0ti.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzi_fig.sdf 177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) 177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) 177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) 177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00) 177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00) 177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00) 177: 24 (-67.290, -9.475, -27.056) (-67.249, -9.439, -27.047) ( 0.06, 0.38, 0.04) 177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06) 177: angle (-40.862, 34.218, -18.476) (-40.855, 34.229, -18.475) ( 0.02, 0.03, 0.01) 177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00) 177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00) 177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01) 177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00) 177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01) 177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00) 177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00) 177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02) 177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00) 177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01) 177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00) 177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00) 177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01) 177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00) 177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00) 177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00) 177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00) 177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02) 177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05) 177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01) 177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00) 177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) 177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) 177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) 61: /<>/test/files/../pdb_ligands_sdf/5fzj_75k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzk_nrw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzl_uoi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzm_p60.sdf 61: /<>/test/files/../pdb_ligands_sdf/5fzn_fb2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g0s_eeh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g0t_s72.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g0u_9cv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g0v_jdd.sdf 177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) 177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.348, -10.851, -0.672) ( -3.348, -10.850, -0.672) ( 0.00, 0.00, 0.00) 177: electro ( 1.774, -1.636, 2.064) ( 1.774, -1.636, 2.064) ( 0.00, 0.00, 0.00) 177: 30 ( 28.568, 118.247, 2.614) ( 28.595, 118.276, 2.641) ( 0.10, 0.02, 1.02) 177: bond ( 26.025, 1.138, 9.660) ( 26.044, 1.157, 9.680) ( 0.07, 1.67, 0.20) 177: angle ( -2.031, 105.588, -8.649) ( -2.023, 105.597, -8.642) ( 0.39, 0.01, 0.08) 177: torsion ( -0.265, 0.055, 0.711) ( -0.265, 0.055, 0.711) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.833, 12.485, 0.837) ( 4.833, 12.485, 0.837) ( 0.00, 0.00, 0.00) 177: electro ( 0.006, -1.018, 0.054) ( 0.006, -1.018, 0.054) ( 0.00, 0.00, 0.00) 177: 31 (-118.008, -29.322, 76.846) (-117.980, -29.294, 76.872) ( 0.02, 0.09, 0.03) 177: bond (-60.072, 25.033, 41.153) (-60.053, 25.052, 41.171) ( 0.03, 0.07, 0.04) 177: angle (-57.334, -58.998, 31.573) (-57.325, -58.989, 31.580) ( 0.01, 0.01, 0.02) 177: torsion ( -0.243, 0.254, 1.067) ( -0.243, 0.254, 1.068) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.358, 4.364, 3.091) ( -0.358, 4.364, 3.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.002, 0.024, -0.038) ( -0.002, 0.024, -0.038) ( 0.00, 0.00, 0.00) 177: 32 ( 21.941, 96.497, -38.091) ( 21.968, 96.524, -38.065) ( 0.12, 0.03, 0.07) 177: bond ( 6.399, 78.046, -23.251) ( 6.418, 78.064, -23.233) ( 0.29, 0.02, 0.08) 177: angle ( 17.859, 16.298, -11.339) ( 17.867, 16.307, -11.331) ( 0.04, 0.05, 0.07) 177: torsion ( 0.103, 1.410, -0.517) ( 0.103, 1.410, -0.517) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.984, 0.260, -2.257) ( -1.984, 0.260, -2.257) ( 0.00, 0.00, 0.00) 177: electro ( -0.436, 0.483, -0.726) ( -0.436, 0.483, -0.726) ( 0.00, 0.00, 0.00) 177: 33 ( -0.203, -82.320, -65.334) ( -0.177, -82.294, -65.307) ( 0.54, 0.03, 0.04) 177: bond ( 0.483, -51.986, -43.271) ( 0.502, -51.967, -43.253) ( 0.92, 0.04, 0.04) 177: angle ( 0.825, -30.598, -10.208) ( 0.833, -30.590, -10.201) ( 0.59, 0.03, 0.07) 177: torsion ( 0.419, -0.019, 0.041) ( 0.420, -0.019, 0.041) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.518, 0.166, -11.482) ( -1.518, 0.166, -11.481) ( 0.00, 0.00, 0.00) 177: electro ( -0.414, 0.116, -0.413) ( -0.414, 0.116, -0.413) ( 0.00, 0.00, 0.00) 177: 34 ( 28.189, -56.951, -1.521) ( 28.193, -56.938, -1.518) ( 0.02, 0.02, 0.17) 177: bond ( 22.740, -62.102, 3.059) ( 22.742, -62.090, 3.059) ( 0.01, 0.02, 0.01) 177: angle ( 8.629, 2.796, -7.421) ( 8.631, 2.796, -7.419) ( 0.03, 0.01, 0.03) 177: torsion ( 0.979, 0.305, -1.082) ( 0.979, 0.305, -1.082) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.351, 1.650, 3.098) ( -4.351, 1.650, 3.098) ( 0.00, 0.00, 0.00) 177: electro ( 0.192, 0.402, 0.825) ( 0.192, 0.402, 0.825) ( 0.00, 0.00, 0.00) 177: 35 ( 23.961, 22.658, -58.454) ( 23.965, 22.662, -58.442) ( 0.01, 0.02, 0.02) 177: bond ( 15.695, 24.384, -60.652) ( 15.696, 24.386, -60.640) ( 0.01, 0.01, 0.02) 177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) 177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5g0w_9nu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g17_6dk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g1a_7h1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g1c_9rb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g2n_6e2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g3j_e7t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g3m_9jh.sdf 177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) 177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) 177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) 177: bond ( 65.790, -3.836, -9.623) ( 65.804, -3.836, -9.622) ( 0.02, 0.01, 0.01) 177: angle ( -0.500, 5.235, -5.508) ( -0.500, 5.237, -5.506) ( 0.00, 0.04, 0.04) 177: torsion ( -0.009, -0.753, 0.237) ( -0.009, -0.753, 0.237) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.878, 0.527, 4.101) ( -0.878, 0.527, 4.101) ( 0.00, 0.00, 0.00) 177: electro ( -0.499, 0.119, 1.034) ( -0.499, 0.119, 1.034) ( 0.00, 0.00, 0.00) 177: 37 ( -9.271, 60.648, -9.108) ( -9.268, 60.661, -9.105) ( 0.04, 0.02, 0.03) 177: bond (-17.431, 62.884, -7.653) (-17.430, 62.897, -7.652) ( 0.01, 0.02, 0.01) 177: angle ( 8.734, 1.467, -7.843) ( 8.736, 1.467, -7.841) ( 0.02, 0.01, 0.03) 177: torsion ( 1.973, 0.481, -0.542) ( 1.973, 0.481, -0.542) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.279, -4.010, 5.533) ( -2.279, -4.010, 5.533) ( 0.00, 0.00, 0.00) 177: electro ( -0.268, -0.174, 1.397) ( -0.268, -0.174, 1.397) ( 0.00, 0.00, 0.00) 177: 38 (-16.458, -18.347, 59.777) (-16.455, -18.343, 59.789) ( 0.02, 0.02, 0.02) 177: bond (-14.915, -23.631, 60.460) (-14.914, -23.629, 60.472) ( 0.01, 0.01, 0.02) 177: angle ( -6.543, 3.669, -0.179) ( -6.540, 3.671, -0.179) ( 0.04, 0.05, 0.01) 177: torsion ( 0.344, -0.544, -0.128) ( 0.344, -0.544, -0.128) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.903, 1.685, -0.006) ( 3.903, 1.685, -0.006) ( 0.00, 0.00, 0.00) 177: electro ( 0.753, 0.475, -0.371) ( 0.753, 0.475, -0.371) ( 0.00, 0.00, 0.00) 177: 39 (-25.095, 56.685, 3.665) (-25.091, 56.698, 3.668) ( 0.02, 0.02, 0.07) 177: bond (-22.755, 61.554, -3.326) (-22.753, 61.566, -3.326) ( 0.01, 0.02, 0.01) 177: angle ( -9.216, -3.000, 7.499) ( -9.213, -3.000, 7.501) ( 0.02, 0.01, 0.03) 177: torsion ( -0.769, -0.189, 1.757) ( -0.769, -0.189, 1.757) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.660, -1.802, -2.186) ( 6.660, -1.802, -2.186) ( 0.00, 0.00, 0.00) 177: electro ( 0.985, 0.123, -0.078) ( 0.985, 0.123, -0.078) ( 0.00, 0.00, 0.00) 177: 40 (-65.919, -0.873, 16.880) (-65.906, -0.870, 16.884) ( 0.02, 0.22, 0.02) 177: bond (-66.810, 3.375, 10.478) (-66.796, 3.376, 10.478) ( 0.02, 0.01, 0.01) 177: angle ( 1.413, -5.003, 10.616) ( 1.413, -5.001, 10.618) ( 0.01, 0.04, 0.02) 177: torsion ( -0.080, -0.246, -0.431) ( -0.080, -0.246, -0.431) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.119, -0.016, -3.644) ( -0.119, -0.016, -3.644) ( 0.00, 0.00, 0.00) 177: electro ( -0.323, 1.018, -0.138) ( -0.323, 1.018, -0.138) ( 0.00, 0.00, 0.00) 177: 41 ( 12.030, -60.568, 14.896) ( 12.034, -60.555, 14.899) ( 0.03, 0.02, 0.02) 177: bond ( 18.258, -63.191, 7.895) ( 18.259, -63.178, 7.896) ( 0.01, 0.02, 0.01) 177: angle ( -7.961, -0.960, 10.725) ( -7.959, -0.960, 10.727) ( 0.02, 0.02, 0.02) 177: torsion ( -0.871, -0.147, 0.836) ( -0.871, -0.147, 0.836) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) 177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5g3n_x28.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g3r_89a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g3u_itw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g3w_c65.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g42_4tu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g43_5im.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g44_swx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g45_a7w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g48_1fl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g4c_cna.sdf 177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) 177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) 177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) 177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00) 177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00) 177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10) 177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01) 177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02) 177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00) 177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00) 177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02) 177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02) 177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01) 177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00) 177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00) 177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02) 177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01) 177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01) 177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09) 177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00) 177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00) 177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00) 177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02) 177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01) 177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00) 177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05) 177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00) 177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00) 177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00) 177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02) 177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01) 177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00) 177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03) 177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01) 177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00) 177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00) 177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) 177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) 177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) 61: /<>/test/files/../pdb_ligands_sdf/5g4m_o82.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g4n_o83.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g4o_o80.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g4q_2hq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g4r_lf1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g4s_8vi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g55_3qh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g5j_mf8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g5w_r8c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g65_2aq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g66_m5k.sdf 177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) 177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00) 177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02) 177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02) 177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00) 177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00) 177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00) 177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11) 177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01) 177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03) 177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00) 177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00) 177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01) 177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01) 177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01) 177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00) 177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00) 177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02) 177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02) 177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02) 177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00) 177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00) 177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01) 177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01) 177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02) 177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00) 177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00) 177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23) 177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01) 177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5g69_m7k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g6d_jht.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g6h_m85.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g6o_8vj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5g6q_tue.sdf 177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) 177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) 177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) 177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00) 177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00) 177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02) 177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02) 177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00) 177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00) 177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01) 177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01) 177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02) 177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00) 177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00) 177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03) 177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01) 177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03) 177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00) 177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00) 177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05) 177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01) 177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09) 177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00) 177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00) 177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02) 177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01) 177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17) 177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00) 177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) 177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) 177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5g6s_rau.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ggk_mbe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ggl_6zc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ggz_6tn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gh0_mzy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ghq_6u4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ghv_x5g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ghz_ced.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gi8_7dp.sdf 177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) 177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00) 177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00) 177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23) 177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01) 177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03) 177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00) 177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00) 177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04) 177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01) 177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02) 177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00) 177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00) 177: ok 36 # gradients 177: ok 37 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32) 177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03) 177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00) 177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00) 177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03) 177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00) 177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03) 177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09) 177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00) 177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00) 177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00) 177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00) 177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21) 177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30) 177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01) 177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00) 177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00) 177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02) 177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00) 177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00) 177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00) 177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00) 177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04) 177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02) 177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05) 177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00) 177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00) 177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01) 177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00) 177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00) 177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00) 177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00) 177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01) 177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00) 177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00) 177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00) 177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02) 177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00) 177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00) 177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00) 177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99) 177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) 177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) 177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) 177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92) 177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21) 177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00) 177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00) 177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00) 177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00) 177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01) 177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) 177: ok 38 # gradients 177: 1..38 61: /<>/test/files/../pdb_ligands_sdf/5gi9_7an.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gic_dlc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gid_vdp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gjd_6v3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gjf_6v4.sdf 176/229 Test #177: test_ffgaff_1 .................... Passed 0.84 sec test 178 Start 178: test_ffghemical_1 178: Test command: /<>/builddir/bin/test_runner "ffghemical" "1" 178: Working Directory: /<>/builddir/test 178: Environment variables: 178: BABEL_DATADIR=/<>/data 178: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 178: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/5gjg_6v5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gmd_dp6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gmn_949.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gmu_7lh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gmz_6xu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gn7_6xz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gn9_6y0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gon_6zr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5grn_748.sdf 178: # Testing Ghemical Force Field... 61: /<>/test/files/../pdb_ligands_sdf/5gsw_5gi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gt4_2kb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gue_ggs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gwi_n2r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gwj_n2s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gym_wy5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5gz2_7bv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h08_7wl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h09_ooo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h0b_ooq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h0e_oos.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h0g_oou.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h0h_oov.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h13_lqa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h14_lqb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h17_lqe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h19_lqf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h1t_7ff.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h1u_6kt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h1v_7fu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h22_7ft.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h24_lqg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h25_lqh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h2z_7gf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h3q_7hf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h4i_7hq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h4j_fkm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h73_7l7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h7o_7q7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h85_5xs.sdf 178: ok 1 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) 178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) 178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) 178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) 178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) 178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) 178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) 178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) 178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) 178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) 178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) 178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) 178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) 178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) 178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) 178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) 178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) 178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) 178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) 178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) 178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) 178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) 178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) 178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) 178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) 178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5h8b_5y2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h8e_5y3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h8g_5y4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h8m_lmr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h8x_5xt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5h9p_td2.sdf 178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) 178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) 178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) 178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) 178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) 178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) 178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) 178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) 178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) 178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) 178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) 178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) 178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) 178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) 178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) 178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) 178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) 178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) 178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) 178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) 178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) 178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) 178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) 178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) 178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) 178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) 178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) 178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) 178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) 178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) 178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5h9r_tgz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ha1_rne.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ha7_wy1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hbe_5y6.sdf 178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) 178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) 178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) 178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) 178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) 178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) 178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) 178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) 178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) 178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) 178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) 178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) 178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) 178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) 178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) 178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) 178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) 178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) 178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) 178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) 178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) 178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) 178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) 178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) 178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) 178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) 178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) 178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) 178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5hbh_5y7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hbj_5y8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hbm_nvp.sdf 178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) 178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) 178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) 178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) 178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) 178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) 178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) 178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) 178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) 178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) 178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) 178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) 178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) 178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) 178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) 178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) 178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) 178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) 178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) 178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) 178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) 178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) 178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) 178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) 178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) 178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) 61: /<>/test/files/../pdb_ligands_sdf/5hco_601.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hct_61p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hcv_60r.sdf 178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) 178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) 178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) 178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) 178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) 178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) 178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) 178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) 178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) 178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) 178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) 178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) 178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) 178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) 178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) 178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) 178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) 178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) 178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) 178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) 178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) 178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) 178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) 178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) 178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) 178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) 178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) 178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5hcx_60b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hcy_60d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hcz_60e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hd0_60y.sdf 178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) 178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) 178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) 178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) 178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) 178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) 178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) 178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) 178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) 178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) 178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) 178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) 178: ok 2 # gradients 178: ok 3 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) 178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) 178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) 178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) 178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) 178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) 178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) 178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) 178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) 178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) 178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) 178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) 178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) 178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) 178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) 178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) 178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) 178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) 178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) 178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) 178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) 178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) 178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) 178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) 178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) 178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) 178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) 178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) 178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) 178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) 178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) 178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 4 # gradients 178: ok 5 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) 178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) 178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) 178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) 178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) 178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) 178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) 178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) 178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) 178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) 178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) 178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) 178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) 178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) 178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) 178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) 178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) 178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) 178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) 178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) 178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5hdb_5yb.sdf 178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) 178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) 178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) 178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) 178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) 178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) 178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) 178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) 178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) 178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) 178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) 178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) 178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) 178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) 178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) 178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) 178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) 178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 6 # gradients 178: ok 7 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) 178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) 178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) 178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) 178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) 178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) 178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) 178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) 178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) 178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) 178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) 178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) 178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) 178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) 178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) 178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) 178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) 178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) 178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) 178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) 178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) 178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) 178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) 178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) 178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) 178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) 178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) 178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) 178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) 178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) 178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) 178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 8 # gradients 178: ok 9 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) 178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) 178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) 178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) 178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) 178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) 178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5hdu_60w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hdv_60v.sdf 178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) 178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) 178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) 178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) 178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) 178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) 178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) 178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) 178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) 178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) 178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) 178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) 178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) 178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) 178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) 178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) 178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) 178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) 178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) 178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) 178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) 178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) 178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) 178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) 178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) 178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) 178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) 178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 10 # gradients 178: ok 11 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) 178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) 178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) 178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) 178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) 178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) 178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) 178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) 178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) 178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5hdx_60u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5he1_zs2.sdf 178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) 178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) 178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) 178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) 178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) 178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) 178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) 178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) 178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) 178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) 178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) 178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) 178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) 178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) 178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) 178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) 178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) 178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) 178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) 61: /<>/test/files/../pdb_ligands_sdf/5he2_f0s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5he3_ff1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5he4_60t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5he5_60s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5he7_60x.sdf 178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) 178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) 178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) 178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) 178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) 178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 12 # gradients 178: ok 13 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) 178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) 178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) 178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) 178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) 178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) 178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) 178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) 178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) 178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) 178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) 178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) 178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) 178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) 178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) 178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) 178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) 178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) 178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) 178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) 178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) 178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) 178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) 178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) 178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) 61: /<>/test/files/../pdb_ligands_sdf/5hes_032.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hex_604.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hf2_u75.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hfu_603.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hg1_62c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hh5_60m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hh6_60n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hhw_60o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hi3_63o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hi4_63p.sdf 178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) 178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) 178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) 178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) 178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) 178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) 178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) 178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) 178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) 178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) 178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) 178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) 178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) 178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) 178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) 178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) 178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) 178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) 178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) 178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) 178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) 178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) 178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) 178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) 178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) 178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) 178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) 178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) 178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) 178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) 178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) 178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) 178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) 178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) 178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) 178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) 178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) 178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) 178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) 178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5hi5_63q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hi7_62x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hib_63m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hic_63n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hid_b1e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hin_1kl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hio_61m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hip_61o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hiq_60q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5his_60p.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) 178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) 178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) 178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) 178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) 178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) 178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) 178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) 178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) 178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) 178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) 178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) 178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) 178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) 178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) 178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) 178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) 178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) 178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) 178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) 178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) 178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) 178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) 178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) 178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) 178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) 178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) 178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) 178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) 178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) 178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) 178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) 178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) 178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) 178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) 178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) 178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) 178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) 178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) 178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5hjo_xd3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hjr_5gf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hjs_668.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hk1_61w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hk2_61v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hki_6zj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hkm_61y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hko_62w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hl1_63j.sdf 178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) 178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) 178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) 178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) 178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) 178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) 178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) 178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) 178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) 178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) 178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) 178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) 178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) 178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) 178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) 178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) 178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) 178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) 178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) 178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) 178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) 178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) 178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) 178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) 178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) 178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) 178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) 178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) 178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) 178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) 178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) 178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5hlm_b9f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hlp_65a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hls_62g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hlw_62e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hmh_62r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hmi_62t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hmk_62q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hmw_lnw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hmx_lnx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hmy_lny.sdf 178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) 178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) 178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) 178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) 178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) 178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) 178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) 178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) 178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) 178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) 178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) 178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) 178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) 178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) 178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) 178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) 178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) 178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) 178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) 178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) 178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) 178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) 178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) 178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) 178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) 178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) 178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) 178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) 178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) 178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) 178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) 178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) 178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) 178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) 178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) 178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) 178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) 61: /<>/test/files/../pdb_ligands_sdf/5hmz_lnz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hn0_lnn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hnb_62m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hng_62o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hnu_65d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ho7_63l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ho8_63e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hoa_63k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hpb_63w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hpw_3cj.sdf 178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) 178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) 178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) 178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) 178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) 178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) 178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) 178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) 178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) 178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) 178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) 178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) 178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) 178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) 178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) 178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) 178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) 178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) 178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) 178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) 178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) 178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) 178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) 178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) 178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) 178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) 178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) 178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) 178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) 178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) 178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) 178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) 178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) 178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) 178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) 178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) 178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) 178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) 178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) 178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) 178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) 178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) 178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) 178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5hqe_64b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hqz_64j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hrn_65p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hrv_64c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hrw_64e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hrx_64f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hs3_ki3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hs6_j3z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hsr_63y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hss_64z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hss_650.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ht4_65j.sdf 178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) 178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) 178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) 178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) 178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) 178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) 178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) 178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) 178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) 178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) 178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) 178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) 178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) 178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) 178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) 178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) 178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) 178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) 178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) 178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) 178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) 178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) 178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) 178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) 178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) 178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) 178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) 178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) 178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) 178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) 178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) 178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) 178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) 178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) 178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) 178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) 178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) 178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) 178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) 178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ht5_65h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5htb_6l5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5htc_66m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5htc_66n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hti_66l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5htz_66j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hu0_66h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hu1_66f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hu9_66k.sdf 178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) 178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) 178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) 178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) 178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) 178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) 178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) 178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) 178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) 178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) 178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) 178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) 178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) 178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) 178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) 178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) 178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) 178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) 178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) 178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) 178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) 178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) 178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) 178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) 178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) 178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) 178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) 178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) 178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) 178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) 178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5hui_65n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5huu_g6p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hvb_65o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hve_65q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hvk_sep.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hvs_65v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hvt_nvs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hvu_65r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hvy_66x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hwe_mha.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hx6_65u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hx8_66p.sdf 178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) 178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) 178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) 178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) 178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) 178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) 178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) 178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) 178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) 178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) 178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) 178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) 178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) 178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) 178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) 178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) 178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) 178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) 178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) 178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) 178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) 178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) 178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) 178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) 178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) 178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) 178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) 178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) 178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) 178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) 178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5hy1_wdl.sdf 178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) 178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) 178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) 178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) 178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) 178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) 178: ok 14 # gradients 178: ok 15 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) 178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) 178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) 178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) 178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) 178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) 178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) 178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) 178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) 178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) 178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) 178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) 178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) 178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) 178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) 178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) 178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) 178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) 178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) 178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) 178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) 178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) 178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) 178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) 178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) 178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) 178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) 178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) 178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) 178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) 178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) 178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) 178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) 178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) 178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) 178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) 178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) 178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) 178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) 178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) 178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) 178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) 178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) 178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) 178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) 178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) 178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) 178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) 178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) 178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) 178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) 178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) 178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) 178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) 178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) 178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) 178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) 178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) 178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) 178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) 178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) 178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) 178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) 178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) 178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) 178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) 178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) 178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) 178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) 178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) 178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) 178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) 178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) 178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) 178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) 178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) 178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) 178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) 178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) 178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) 178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) 178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) 178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) 178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) 178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) 178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) 178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) 178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) 178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) 178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) 178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) 178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) 178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) 178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) 178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) 178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) 178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) 178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) 178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) 178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) 178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) 178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) 178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) 178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) 178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) 178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) 178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) 178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5hyk_65w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hz5_65x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hz6_65y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hz8_65z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hz9_5m8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5hzn_66a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i02_pk2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i09_1ud.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i0b_67u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i0l_h27.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i13_4p9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i1q_67c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i2e_67d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i2f_bs5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i2r_67a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i2z_v24.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i3m_67f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i3o_idv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i3p_68t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i3r_idk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i3t_bu2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i3v_68m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i40_67n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i43_67m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i46_67o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i4o_v28.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i4u_67t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i4v_67s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i5x_68c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i5z_68u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i6d_au6.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) 178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) 178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) 178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) 178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) 178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) 178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) 178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) 178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) 178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) 178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 16 # gradients 178: ok 17 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) 178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) 178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) 178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) 178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5i6u_68r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i7a_68q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i7h_68v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i7o_s16.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i7r_68w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i7u_6aj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i7x_67b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i83_68y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i86_69a.sdf 178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) 178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) 178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) 178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) 178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) 178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) 178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) 178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5i88_69g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i89_69b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i8a_69c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i8b_69f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i8g_69e.sdf 178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) 178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) 178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) 178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) 178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) 178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) 178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) 178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) 61: /<>/test/files/../pdb_ligands_sdf/5i8p_vq7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i94_69v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i96_69q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5i9i_5hv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ia0_a5b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ia1_zzl.sdf 178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) 178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) 178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) 178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) 178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) 178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) 178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) 178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) 178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) 178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) 178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ia2_l66.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ia5_gv0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iaw_t73.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ibd_ggj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ibe_69m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ibf_69w.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) 178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) 178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) 178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) 178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) 178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) 178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) 178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) 178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) 178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) 178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 61: /<>/test/files/../pdb_ligands_sdf/5ibg_69s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ibh_69r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ibi_69u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ibj_69t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ick_fez.sdf 61: /<>/test/files/../pdb_ligands_sdf/5icm_f45.sdf 178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) 178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) 178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) 178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) 178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) 178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) 178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) 178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) 178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) 178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) 178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) 178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5icp_69z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5id9_6a4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5idn_6a7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5idp_6a6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5idz_6bm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ief_nbv.sdf 178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) 178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) 178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) 178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) 178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) 178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) 178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) 178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) 178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) 178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) 178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ieg_6a9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iev_r0n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iex_6af.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iez_6al.sdf 61: /<>/test/files/../pdb_ligands_sdf/5if2_6b1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5if5_6b0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5if7_6ay.sdf 61: /<>/test/files/../pdb_ligands_sdf/5if8_6ax.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ifb_6av.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ifc_6ar.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ifd_6aq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ifu_gbm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ig6_6b3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ign_6b2.sdf 178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) 178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) 178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) 178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) 178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) 178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) 178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) 178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5ih5_aue.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ih6_aug.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ih7_omi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ih8_6bj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ih9_6bf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iha_6be.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ihc_6bb.sdf 178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) 178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) 178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) 178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) 178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) 178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 18 # gradients 178: ok 19 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) 178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) 178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) 178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) 178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) 178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) 178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) 178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) 178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) 178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5ihh_6b5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ii1_6bl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iid_6bk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iin_dup.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iis_6cb.sdf 178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) 178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) 178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) 178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) 178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) 178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) 178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) 178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) 178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) 178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) 178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) 178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) 178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) 178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) 178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) 178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) 178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) 178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) 178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) 178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) 178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) 178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) 178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) 178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) 178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) 178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) 178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) 178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) 178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) 178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) 178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ij8_6bn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ijr_hrg.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) 178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) 178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) 178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) 178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) 178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) 178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) 178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) 178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) 178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) 178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) 178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) 178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) 178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) 178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) 178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) 178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) 178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) 178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) 178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) 178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) 178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) 178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) 178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) 178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) 61: /<>/test/files/../pdb_ligands_sdf/5ik6_cre.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ik6_dpo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ik9_fjp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ika_dpo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ikb_kai.sdf 178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) 178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) 178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) 178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) 178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) 178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) 178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) 178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) 178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) 178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) 178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) 178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) 178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) 178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 20 # gradients 178: ok 21 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) 61: /<>/test/files/../pdb_ligands_sdf/5ikh_6bw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iki_a9h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ikq_jms.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ikt_tlf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ikw_6bu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5il8_6bx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ili_3fx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ilj_btb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ilw_uri.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ily_dpo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ime_6bz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5imp_jf1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5imx_cz4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5in9_6c0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5io7_d12.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ioy_6c5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ioz_6c4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ip6_6c9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ipa_6c8.sdf 178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) 178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) 178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) 178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) 178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) 178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) 178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) 178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) 178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) 178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) 178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) 178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) 178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) 178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) 178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) 178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) 178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) 178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) 178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) 178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) 178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) 178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) 178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) 178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) 178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) 178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) 178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) 178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) 178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) 178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) 178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) 178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) 178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5ipc_6ce.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ipe_6cg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ipj_6cd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ipz_6cc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5irq_6d7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5irq_7d6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iru_b9p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5irv_6d8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5irw_d9p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5is4_6ly.sdf 61: /<>/test/files/../pdb_ligands_sdf/5is5_6cy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5is6_pg4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5is7_dsh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5is8_6d1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5is9_6d3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5isa_6d5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5isb_6cx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5isc_6d0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5isd_6cz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ise_6d2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5isf_6d4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5isg_6d6.sdf 178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) 178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) 178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) 178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) 178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) 178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) 178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) 178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) 178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) 178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) 178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) 178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) 178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) 178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) 178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) 178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) 178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) 178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) 178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) 178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) 178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) 178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) 178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) 178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) 178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) 178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) 178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) 178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) 178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) 61: /<>/test/files/../pdb_ligands_sdf/5ish_765.sdf 61: /<>/test/files/../pdb_ligands_sdf/5isj_6le.sdf 61: /<>/test/files/../pdb_ligands_sdf/5isk_6lz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ism_6dg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iso_992.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ita_6dc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iu2_6da.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iu6_7hx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iu7_6dy.sdf 178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) 178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) 178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) 178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) 178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) 178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) 178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) 178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) 178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) 178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) 178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) 178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) 178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) 178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) 178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) 178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) 178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) 178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) 178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) 178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) 178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) 178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) 178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) 178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) 178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) 178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) 178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) 178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) 178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) 178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5iu8_6dz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iua_6dx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iub_6dv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iug_729.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iuh_34y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iui_45q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iuq_6e1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iut_32m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iv0_6e9.sdf 178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) 178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) 178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) 178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) 178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) 178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) 178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) 178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) 178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) 178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) 178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) 178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) 178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) 178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) 178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) 178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) 178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) 178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) 178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) 178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) 178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) 178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) 178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) 178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) 178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) 178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) 178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) 178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) 178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) 178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) 178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) 178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ivc_6e7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ive_6e8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ivf_6eb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ivj_6ed.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ivq_6eh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ivr_6eg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ivv_6en.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ivy_6eo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iw0_6ep.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iw8_6ec.sdf 178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) 178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) 178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) 178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) 178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) 178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) 178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) 178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) 178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) 178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) 178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) 178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) 178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) 178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) 178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) 178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) 178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) 178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) 178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) 178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) 178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) 178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) 178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) 178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) 178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) 178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) 178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) 178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) 178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) 178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) 178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5iwc_6eq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iwe_w81.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iwf_lqt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iwg_iwx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ix0_6ez.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ixk_6ew.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ixs_6ey.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ixs_txd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ixy_gn2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iyy_r40.sdf 61: /<>/test/files/../pdb_ligands_sdf/5iz0_6f1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j0d_6f9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j1a_6f8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j1r_6fg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j1u_p93.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j1v_6fd.sdf 178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) 178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) 178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) 178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) 178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) 178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) 178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) 178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) 178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) 178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) 178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) 178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) 178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) 178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) 178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) 178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) 178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) 178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) 178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) 178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) 178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) 178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) 178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) 178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) 178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) 178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) 178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) 178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) 178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) 178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) 178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5j1w_6fb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j1x_ar5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j1y_p87.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j25_47k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j3j_hl1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j3l_6fr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j3z_6fq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j42_6fv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j47_6jj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j4h_1f1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j4k_6fz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j4v_6jh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j4y_6jg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j5f_6gh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j5g_6gf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j5h_6gk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j5i_6gm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j5s_6g3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j5t_6g2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j63_g3n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j6d_6h5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j6s_6ga.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j79_6ge.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j7b_6gd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j7f_6gg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j7h_6gy.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) 178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) 178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) 178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) 178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) 178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) 178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) 178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) 178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) 178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) 178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) 178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) 178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) 178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) 178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) 178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) 178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) 178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) 178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) 178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) 178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) 178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) 178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) 178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) 178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) 178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) 178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) 178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) 178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) 178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) 61: /<>/test/files/../pdb_ligands_sdf/5j7q_6h2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j82_6gv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j86_6gw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j89_6gx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j8l_tgj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j8o_6gz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j8z_fc4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j95_6hh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j9f_83a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j9m_6hd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j9n_6h9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5j9o_6h8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ja3_u06.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jah_6hq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jal_6ho.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jan_6hp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jao_6hx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jap_6hz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jar_6hv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jas_6hw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jat_6hr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jau_6hu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jaz_lc5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jbi_6j8.sdf 178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) 178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) 178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) 178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) 178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) 178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) 178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) 178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) 178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) 178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) 178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) 178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) 178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) 178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) 178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) 178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) 178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) 178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) 178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) 178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) 178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) 178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) 178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) 178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) 178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) 178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) 178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) 178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) 178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) 178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) 178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5jc1_6jb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jcb_nv4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jcm_isd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jct_6jq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jcu_gvx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jd7_6jr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jdg_mys.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jeb_6js.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jf2_sf7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jf3_sf5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jf4_6jt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jf5_7jt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jf7_6ju.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jfo_6ka.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jfp_6kk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jfr_6kp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jfs_6k0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jfv_6k1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jfw_6k2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jfx_6k4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jg0_uc9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jg1_6kr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jgd_6kd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jgm_810.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jgo_6jx.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) 178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) 178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) 178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) 178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) 178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) 178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) 178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) 178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) 178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) 178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) 178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) 178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) 178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) 178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) 178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) 178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) 178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) 178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) 178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) 178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) 178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) 178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) 178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) 178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) 178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) 178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) 178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) 178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) 178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) 61: /<>/test/files/../pdb_ligands_sdf/5jgq_6jy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jha_6k7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jhb_6k5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jhh_ra0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jhk_6k8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jhu_6ko.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ji6_6kn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jib_oia.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jic_n7e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jid_8pf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jix_6j7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jiz_6fw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jjr_68e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jjs_6l2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jkg_6lf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jlj_6l8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jm5_6lg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jmn_ete.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jmp_lc7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jmw_l50.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jmx_dz5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jmy_6ld.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jn9_ezl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jna_tor.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jnc_6lh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jnl_l54.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jnw_6lj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jo0_l56.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jo1_6lm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jo3_6lk.sdf 178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) 178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) 178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) 178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) 178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) 178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) 178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) 178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) 178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) 178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) 178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) 178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) 178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) 178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) 178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) 178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) 178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) 178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) 178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) 178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) 178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) 178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) 178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) 178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) 178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) 178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) 178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) 178: ok 22 # gradients 178: ok 23 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) 178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5jog_6lt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5joh_6m3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5joy_6lw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jq7_t0r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jr3_4mu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jrq_6n9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jrs_6mv.sdf 178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) 178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) 178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) 178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) 178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) 178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) 178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) 178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) 178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) 178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) 178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) 178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) 178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) 178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) 178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) 178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) 178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) 178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) 178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) 178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) 178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) 178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) 178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) 178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) 178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) 178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) 178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) 178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) 178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) 178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) 178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) 178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) 178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) 61: /<>/test/files/../pdb_ligands_sdf/5js3_6mg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jsg_6p9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jsj_6pd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jsm_6nb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jsq_6ms.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jss_6ng.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jsv_6mq.sdf 178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) 178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) 178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) 178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) 178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) 178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) 178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) 178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) 178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) 178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) 178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) 178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) 178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) 178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) 178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) 178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) 178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) 178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) 178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) 178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) 178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) 178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) 178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) 178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) 178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) 178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) 178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) 178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) 178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) 178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) 178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) 178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) 178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) 178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) 178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) 178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) 178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5jsw_6mm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jt0_xdx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jt2_6nc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jt5_6nk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jt6_6n1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jt7_6n2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jt9_7af.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jun_6nu.sdf 178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) 178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) 178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) 178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) 178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) 178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) 178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) 178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) 178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) 178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) 178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) 178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) 178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) 178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) 178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) 178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) 178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) 178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) 178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) 178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) 178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) 178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) 178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) 178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) 178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) 178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) 178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) 178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) 178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) 178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) 178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) 178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) 61: /<>/test/files/../pdb_ligands_sdf/5jur_6ns.sdf 61: /<>/test/files/../pdb_ligands_sdf/5juw_6nr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5juz_yl4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jv0_yl5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jv1_yl6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jv2_6o3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jvd_6nl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jvi_6qc.sdf 178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) 178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) 178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) 178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) 178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) 178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) 178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) 178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) 178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) 178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) 178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) 178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) 178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) 178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) 178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) 178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) 178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) 178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) 178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) 178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) 178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) 178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) 178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) 178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) 178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) 178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) 178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) 178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) 178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) 178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) 178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) 178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5jwm_6on.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jxn_6nn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jxq_6ok.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jy3_6ox.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jyp_zbs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jyy_6py.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jz9_6or.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jzb_6ot.sdf 61: /<>/test/files/../pdb_ligands_sdf/5jzn_gui.sdf 178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) 178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) 178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) 178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) 178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) 178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) 178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) 178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) 178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) 178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) 178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) 178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) 178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) 178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) 178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) 178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) 178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) 178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) 178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) 178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) 178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) 178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) 178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) 178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) 178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) 178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) 178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) 178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) 178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) 178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) 178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) 178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) 178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) 178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) 178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) 178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) 178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) 178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5jzs_fgz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k00_6pv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k01_6ow.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k03_6p4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k05_6p5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0b_6ps.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0e_6oz.sdf 178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) 178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) 178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) 178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) 178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) 178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) 178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) 178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) 178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) 178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) 178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) 178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) 178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) 178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) 178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) 178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) 178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) 178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) 178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 24 # gradients 178: ok 25 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) 178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) 178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) 178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) 178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) 178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) 178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) 178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) 178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) 178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) 178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) 178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) 178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) 178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5k0f_6p1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0g_6pm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0i_6pw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0j_6p2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0k_6q1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0m_6pu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0n_6p0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0s_0ou.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0t_415.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k0x_k0x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k13_6q7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k14_ib1.sdf 178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) 178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) 178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) 178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) 178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) 178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) 178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) 178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) 178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) 178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) 178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) 178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) 178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) 178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) 178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) 178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) 178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) 178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) 178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) 178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) 178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) 178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) 178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) 178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) 178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) 178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) 178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) 178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) 178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) 178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) 178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5k1i_6pt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k1v_6px.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) 178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) 178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) 178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) 178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) 178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) 178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) 178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) 178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) 178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) 178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) 178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) 178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) 178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) 178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) 178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) 178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) 178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) 178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) 178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) 178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) 178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) 178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) 178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) 178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) 178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) 178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) 178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) 178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) 178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) 178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) 178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) 178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5k32_6q2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k3n_6q6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k3y_6q4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k4i_6qb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k4l_6qn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k51_6qd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k5e_6qs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k5n_6qh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k6e_6qp.sdf 178: angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01) 178: torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00) 178: vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 96.583, -100.565, -112.965) ( 96.632, -100.532, -112.872) ( 0.05, 0.03, 0.08) 178: bond ( 89.102, -72.229, -82.360) ( 89.141, -72.204, -82.278) ( 0.04, 0.03, 0.10) 178: angle ( 6.652, -35.001, -29.477) ( 6.660, -34.996, -29.466) ( 0.12, 0.02, 0.04) 178: torsion ( -3.870, -4.736, -0.148) ( -3.869, -4.735, -0.147) ( 0.03, 0.03, 0.00) 178: vdw ( 4.700, 11.402, -0.981) ( 4.700, 11.402, -0.981) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-96.914, -186.470, -88.497) (-96.882, -186.398, -88.448) ( 0.03, 0.04, 0.06) 178: bond (-78.790, -177.103, -33.032) (-78.764, -177.044, -32.992) ( 0.03, 0.03, 0.12) 178: angle (-37.779, -5.578, -57.772) (-37.775, -5.566, -57.764) ( 0.01, 0.22, 0.01) 178: torsion ( 3.007, -1.147, -2.059) ( 3.009, -1.147, -2.058) ( 0.05, 0.02, 0.03) 178: vdw ( 16.394, -2.558, 3.543) ( 16.395, -2.558, 3.543) ( 0.00, 0.01, 0.00) 178: electro ( 0.254, -0.083, 0.823) ( 0.254, -0.083, 0.823) ( 0.00, 0.00, 0.00) 178: 21 ( 18.115, -22.004, 18.288) ( 18.119, -22.001, 18.316) ( 0.02, 0.02, 0.15) 178: bond ( 2.140, 2.802, 20.123) ( 2.140, 2.803, 20.150) ( 0.01, 0.02, 0.13) 178: angle ( 15.176, -39.573, 3.891) ( 15.179, -39.570, 3.891) ( 0.02, 0.01, 0.00) 178: torsion ( 0.307, -0.893, 0.092) ( 0.307, -0.893, 0.092) ( 0.00, 0.01, 0.00) 178: vdw ( 0.491, 15.659, -5.817) ( 0.492, 15.659, -5.817) ( 0.04, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-42.548, 36.110, 101.283) (-42.494, 36.142, 101.373) ( 0.13, 0.09, 0.09) 178: bond (-23.994, 20.120, 152.420) (-23.949, 20.145, 152.498) ( 0.19, 0.13, 0.05) 178: angle (-15.950, 11.852, -46.633) (-15.942, 11.857, -46.621) ( 0.05, 0.04, 0.03) 178: torsion ( 1.770, 2.186, -0.008) ( 1.771, 2.188, -0.008) ( 0.06, 0.09, 0.00) 178: vdw ( -4.798, 2.484, -4.355) ( -4.798, 2.484, -4.355) ( 0.00, 0.00, 0.00) 178: electro ( 0.424, -0.532, -0.141) ( 0.424, -0.532, -0.141) ( 0.00, 0.00, 0.00) 178: 23 (-43.446, 32.619, -30.428) (-43.381, 32.658, -30.357) ( 0.15, 0.12, 0.24) 178: bond (-51.035, 39.009, -46.081) (-50.979, 39.040, -46.022) ( 0.11, 0.08, 0.13) 178: angle ( 8.095, -5.547, 21.069) ( 8.103, -5.543, 21.081) ( 0.10, 0.08, 0.06) 178: torsion ( -0.540, -0.735, 0.027) ( -0.538, -0.733, 0.027) ( 0.06, 0.15, 0.00) 178: vdw ( -0.067, -0.023, -5.994) ( -0.067, -0.023, -5.994) ( 0.00, 0.00, 0.00) 178: electro ( 0.101, -0.083, 0.550) ( 0.101, -0.083, 0.550) ( 0.00, 0.00, 0.00) 178: 24 ( 43.655, -32.377, -0.397) ( 43.704, -32.347, -0.301) ( 0.11, 0.09, 3.82) 178: bond ( 53.195, -40.302, 1.077) ( 53.234, -40.280, 1.160) ( 0.07, 0.06, 7.75) 178: angle (-12.815, 9.925, 0.448) (-12.807, 9.930, 0.461) ( 0.06, 0.05, 0.56) 178: torsion ( 0.338, 0.422, 0.009) ( 0.339, 0.424, 0.009) ( 0.04, 0.09, 0.00) 178: vdw ( 3.486, -2.810, -1.722) ( 3.486, -2.810, -1.722) ( 0.00, 0.00, 0.00) 178: electro ( -0.549, 0.389, -0.208) ( -0.549, 0.389, -0.208) ( 0.00, 0.00, 0.00) 178: 25 (-32.886, 25.469, 21.497) (-32.834, 25.503, 21.587) ( 0.16, 0.13, 0.42) 178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) 178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) 178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5k6j_6qq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k72_6qy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k74_6qw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k75_6qx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k76_6r1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k7g_6r0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k7i_6qz.sdf 178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) 178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) 178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) 178: bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03) 178: angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02) 178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) 178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) 178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) 178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) 178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) 178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) 178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) 178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) 178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) 178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) 178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) 178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) 178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) 178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) 178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) 178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) 178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) 178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) 178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) 178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) 178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) 178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) 178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) 178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) 178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) 178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) 178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) 178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) 178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) 178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) 178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) 178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) 178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) 178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) 178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) 178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5k7k_6rj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k8n_6r6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k8o_6r7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k8p_6r8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k8v_6re.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k8w_gjv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k8x_6zh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k8x_dxe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k9c_mlj.sdf 178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) 178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) 178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) 178: vdw ( 3.258, 7.764, -3.454) ( 3.258, 7.764, -3.454) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 10.585, 0.388, 17.616) ( 10.635, 0.436, 17.664) ( 0.47, 1.87, 0.28) 178: bond ( -0.500, -12.373, 9.898) ( -0.463, -12.338, 9.934) ( 1.85, 0.29, 0.36) 178: angle ( 9.648, 15.499, 18.299) ( 9.659, 15.512, 18.311) ( 0.12, 0.08, 0.07) 178: torsion ( 4.643, -2.560, -5.629) ( 4.644, -2.560, -5.628) ( 0.02, 0.00, 0.01) 178: vdw ( -3.206, -0.178, -4.952) ( -3.206, -0.178, -4.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 (-15.954, -1.580, -30.115) (-15.945, -1.577, -30.093) ( 0.06, 0.20, 0.07) 178: bond (-16.793, -0.896, -30.319) (-16.787, -0.897, -30.298) ( 0.04, 0.01, 0.07) 178: angle ( 1.413, -0.380, -0.775) ( 1.417, -0.376, -0.774) ( 0.22, 0.12, 0.08) 178: torsion ( -0.703, 0.187, 0.384) ( -0.703, 0.187, 0.384) ( 0.01, 0.00, 0.00) 178: vdw ( 0.129, -0.491, 0.595) ( 0.129, -0.491, 0.595) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( 3.892, 26.603, 30.203) ( 3.901, 26.617, 30.215) ( 0.24, 0.05, 0.04) 178: bond (-14.715, 20.399, 18.854) (-14.709, 20.410, 18.864) ( 0.04, 0.06, 0.05) 178: angle ( 19.840, 2.318, 12.960) ( 19.843, 2.320, 12.962) ( 0.02, 0.08, 0.02) 178: torsion ( 1.928, 0.401, 1.070) ( 1.929, 0.401, 1.070) ( 0.01, 0.00, 0.01) 178: vdw ( -3.162, 3.486, -2.682) ( -3.162, 3.486, -2.682) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 ( 35.452, 17.308, 10.249) ( 35.477, 17.313, 10.254) ( 0.07, 0.03, 0.05) 178: bond ( 32.455, 9.782, -5.786) ( 32.479, 9.784, -5.785) ( 0.08, 0.02, 0.01) 178: angle ( 2.700, 4.121, 22.134) ( 2.701, 4.125, 22.137) ( 0.01, 0.08, 0.02) 178: torsion ( 0.010, 0.083, 0.194) ( 0.010, 0.083, 0.194) ( 0.00, 0.00, 0.00) 178: vdw ( 0.287, 3.322, -6.292) ( 0.287, 3.322, -6.292) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 26 # gradients 178: ok 27 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) 178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) 178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) 178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) 178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) 178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) 178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) 178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5k9d_ce9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5k9r_6rc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kae_6rf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kao_g43.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kap_6rh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kb3_4ct.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kbq_ipv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kbr_ipw.sdf 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) 178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) 178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) 178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) 178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) 178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) 178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) 178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) 178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) 178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) 178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) 178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) 178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) 178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) 178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) 178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) 178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) 178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) 178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) 178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) 178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) 178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) 178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) 178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) 178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) 178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) 178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) 178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) 178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) 178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5kby_6rl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kbz_3b2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kcc_ob1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kcd_ob2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kce_ob3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kcf_ob5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kcp_pfb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kct_ob7.sdf 178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) 178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) 178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) 178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) 178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) 178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) 178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) 178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) 178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) 178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) 178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) 178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) 178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) 178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) 178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) 178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) 178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) 178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) 178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) 178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) 178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) 178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) 178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) 178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) 178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) 178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) 178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) 178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) 178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) 178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5kcv_6s1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kcw_ob9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kcx_6s3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kde_6rt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kdf_6ru.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kdh_6rx.sdf 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) 178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) 178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) 178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) 178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) 178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) 178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) 178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) 178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) 178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) 178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) 178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) 178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) 178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) 178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) 178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) 178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) 178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) 178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) 178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) 178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) 178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) 178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) 178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) 178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) 178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) 178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) 178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) 178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) 61: /<>/test/files/../pdb_ligands_sdf/5kdq_koh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kdr_yt5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ke0_6s9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ke2_6s4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ke3_6s5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kfr_stp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kh3_6u6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kh5_6tc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kh7_6t7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kh9_6t5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5khm_xnh.sdf 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) 178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) 178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) 178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) 178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) 178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) 178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) 178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) 178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) 178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) 178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) 178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) 178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) 178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) 178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) 178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) 178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) 178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) 178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) 178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) 178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) 178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) 178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) 178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5khp_7k9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5khx_6te.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) 178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) 178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) 178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) 178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) 178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) 178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) 178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) 178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) 178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) 178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) 178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) 178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) 178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) 178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) 178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) 178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) 178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) 178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) 178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) 178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) 178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) 178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) 178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) 178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) 178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) 178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) 178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) 178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) 178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) 178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) 178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) 178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) 178: ok 28 # gradients 178: ok 29 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 61: /<>/test/files/../pdb_ligands_sdf/5kir_rcx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kit_6ta.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kj2_6tf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kjf_etf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kjk_6t1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kjm_6tm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kjn_6tl.sdf 178: ---------------------------------------------------------------------------------------- 178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) 178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) 178: angle (-359.908, -649.896, -38.074) (-359.897, -649.884, -38.062) ( 0.00, 0.00, 0.03) 178: torsion ( 2.101, -1.457, 2.833) ( 2.101, -1.457, 2.833) ( 0.02, 0.02, 0.02) 178: vdw ( -2.395, -3.392, -2.820) ( -2.395, -3.392, -2.820) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-150.289, 75.914, 142.318) (-150.239, 75.954, 142.365) ( 0.03, 0.05, 0.03) 178: bond ( 9.834, 50.544, -146.894) ( 9.875, 50.571, -146.855) ( 0.41, 0.05, 0.03) 178: angle (-153.746, 27.483, 293.328) (-153.736, 27.495, 293.336) ( 0.01, 0.04, 0.00) 178: torsion ( -6.223, -2.600, -3.652) ( -6.222, -2.599, -3.651) ( 0.01, 0.03, 0.02) 178: vdw ( -0.155, 0.487, -0.464) ( -0.155, 0.487, -0.464) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (118.446, 171.114, -465.743) (118.500, 171.156, -465.699) ( 0.04, 0.02, 0.01) 178: bond (-19.118, 50.713, -154.500) (-19.073, 50.747, -154.471) ( 0.24, 0.07, 0.02) 178: angle (137.091, 91.897, -324.372) (137.099, 91.904, -324.357) ( 0.01, 0.01, 0.00) 178: torsion ( -0.601, 28.940, 16.482) ( -0.601, 28.940, 16.483) ( 0.00, 0.00, 0.00) 178: vdw ( 1.074, -0.436, -3.354) ( 1.074, -0.436, -3.354) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-86.609, 439.014, 711.149) (-86.565, 439.062, 711.205) ( 0.05, 0.01, 0.01) 178: bond (-32.932, 73.361, 171.694) (-32.901, 73.397, 171.737) ( 0.09, 0.05, 0.03) 178: angle (-54.988, 361.477, 537.547) (-54.976, 361.488, 537.560) ( 0.02, 0.00, 0.00) 178: torsion ( 0.844, 1.591, -0.716) ( 0.845, 1.592, -0.716) ( 0.04, 0.03, 0.01) 178: vdw ( 0.467, 2.585, 2.624) ( 0.467, 2.585, 2.624) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -7.567, -638.470, 59.542) ( -7.494, -638.410, 59.578) ( 0.97, 0.01, 0.06) 178: bond (236.905, -169.810, 6.565) (236.972, -169.758, 6.592) ( 0.03, 0.03, 0.41) 178: angle (-212.896, -410.032, 140.931) (-212.889, -410.024, 140.940) ( 0.00, 0.00, 0.01) 178: torsion (-26.430, -66.832, -87.390) (-26.430, -66.832, -87.390) ( 0.00, 0.00, 0.00) 178: vdw ( -5.147, 8.205, -0.565) ( -5.147, 8.205, -0.565) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (228.653, 260.133, 44.807) (228.739, 260.195, 44.834) ( 0.04, 0.02, 0.06) 178: bond (-54.553, -97.251, 136.985) (-54.476, -97.200, 137.006) ( 0.14, 0.05, 0.02) 178: angle (241.657, 321.716, -125.937) (241.665, 321.726, -125.930) ( 0.00, 0.00, 0.00) 178: torsion ( 33.723, 32.553, 36.486) ( 33.724, 32.554, 36.486) ( 0.00, 0.00, 0.00) 178: vdw ( 8.350, 3.286, -3.257) ( 8.350, 3.286, -3.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.524, -0.171, 0.530) ( -0.524, -0.171, 0.530) ( 0.00, 0.00, 0.00) 178: 7 (-587.438, -143.305, 11.645) (-587.363, -143.225, 11.664) ( 0.01, 0.06, 0.17) 178: bond (-298.842, -73.718, 17.820) (-298.773, -73.651, 17.834) ( 0.02, 0.09, 0.08) 178: angle (-258.526, -67.862, -17.538) (-258.520, -67.851, -17.531) ( 0.00, 0.02, 0.04) 178: torsion (-39.427, -2.663, 13.927) (-39.427, -2.663, 13.926) ( 0.00, 0.00, 0.01) 178: vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00) 178: electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00) 178: 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5kjt_wca.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kju_6to.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kk4_44e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kkc_6v0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kkn_6u3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kks_6u1.sdf 178: bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03) 178: angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00) 178: torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02) 178: vdw ( 3.991, -7.321, 1.976) ( 3.991, -7.320, 1.976) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (360.867, 242.908, -676.023) (360.927, 242.947, -675.950) ( 0.02, 0.02, 0.01) 178: bond (152.916, 8.014, -198.640) (152.966, 8.044, -198.571) ( 0.03, 0.37, 0.03) 178: angle (227.853, 245.387, -443.490) (227.864, 245.396, -443.485) ( 0.00, 0.00, 0.00) 178: torsion (-13.958, -16.520, -43.857) (-13.958, -16.521, -43.857) ( 0.00, 0.00, 0.00) 178: vdw ( -5.702, 5.042, 10.533) ( -5.702, 5.042, 10.533) ( 0.00, 0.01, 0.00) 178: electro ( -0.242, 0.986, -0.569) ( -0.242, 0.986, -0.569) ( 0.00, 0.00, 0.00) 178: 10 (-111.605, -180.030, 561.474) (-111.548, -179.947, 561.506) ( 0.05, 0.05, 0.01) 178: bond ( 67.468, 54.576, -12.563) ( 67.512, 54.651, -12.535) ( 0.07, 0.14, 0.22) 178: angle (-184.159, -249.578, 505.421) (-184.147, -249.570, 505.426) ( 0.01, 0.00, 0.00) 178: torsion ( 13.823, 16.842, 62.209) ( 13.823, 16.842, 62.209) ( 0.00, 0.00, 0.00) 178: vdw ( -9.154, -2.355, 6.685) ( -9.154, -2.355, 6.685) ( 0.00, 0.00, 0.00) 178: electro ( 0.418, 0.486, -0.279) ( 0.418, 0.486, -0.279) ( 0.00, 0.00, 0.00) 178: 11 ( 38.790, -27.584, -102.068) ( 38.833, -27.533, -102.027) ( 0.11, 0.18, 0.04) 178: bond (-120.065, -106.033, 79.009) (-120.030, -105.994, 79.042) ( 0.03, 0.04, 0.04) 178: angle (150.692, 64.751, -222.033) (150.700, 64.762, -222.025) ( 0.01, 0.02, 0.00) 178: torsion ( 7.707, 14.295, 42.537) ( 7.708, 14.295, 42.537) ( 0.00, 0.00, 0.00) 178: vdw ( 0.455, -0.597, -1.581) ( 0.455, -0.597, -1.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (315.995, -171.132, -664.068) (316.042, -171.087, -664.013) ( 0.01, 0.03, 0.01) 178: bond ( 87.522, -58.387, -171.625) ( 87.557, -58.353, -171.583) ( 0.04, 0.06, 0.02) 178: angle (229.808, -113.542, -492.188) (229.819, -113.531, -492.175) ( 0.00, 0.01, 0.00) 178: torsion ( -0.960, 0.838, -0.805) ( -0.960, 0.839, -0.805) ( 0.04, 0.04, 0.01) 178: vdw ( -0.375, -0.042, 0.550) ( -0.375, -0.042, 0.550) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (222.439, -937.863, 264.573) (222.468, -937.828, 264.632) ( 0.01, 0.00, 0.02) 178: bond (-46.368, -89.865, 59.959) (-46.335, -89.841, 60.025) ( 0.07, 0.03, 0.11) 178: angle (258.667, -818.948, 227.732) (258.669, -818.936, 227.731) ( 0.00, 0.00, 0.00) 178: torsion ( 9.754, -28.354, -26.126) ( 9.749, -28.354, -26.131) ( 0.06, 0.00, 0.02) 178: vdw ( 0.300, 0.067, 3.587) ( 0.300, 0.067, 3.587) ( 0.00, 0.00, 0.00) 178: electro ( 0.085, -0.764, -0.579) ( 0.085, -0.764, -0.579) ( 0.00, 0.00, 0.00) 178: 14 (-757.574, 461.942, 328.683) (-757.618, 461.994, 328.644) ( 0.01, 0.01, 0.01) 178: bond ( 0.586, -45.719, 2.500) ( 0.597, -45.671, 2.514) ( 0.66, 0.11, 0.57) 178: angle (-779.027, 502.723, 295.552) (-779.044, 502.728, 295.532) ( 0.00, 0.00, 0.01) 178: torsion ( 18.184, 6.220, 25.946) ( 18.147, 6.220, 25.912) ( 0.20, 0.00, 0.13) 178: vdw ( 2.459, -1.220, 3.406) ( 2.459, -1.220, 3.406) ( 0.00, 0.00, 0.00) 178: electro ( 0.223, -0.062, 1.279) ( 0.223, -0.062, 1.279) ( 0.00, 0.00, 0.00) 178: 15 ( 96.111, 521.505, -194.221) ( 96.129, 521.512, -194.178) ( 0.02, 0.00, 0.02) 178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) 178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) 178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5kkt_6u2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kky_6ud.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kly_6ur.sdf 61: /<>/test/files/../pdb_ligands_sdf/5km4_iu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5km6_6us.sdf 61: /<>/test/files/../pdb_ligands_sdf/5km8_l8p.sdf 178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) 178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) 178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) 178: bond ( 69.487, -11.705, -1.559) ( 69.514, -11.704, -1.559) ( 0.04, 0.01, 0.02) 178: angle ( 43.423, 262.571, -35.069) ( 43.423, 262.575, -35.066) ( 0.00, 0.00, 0.01) 178: torsion ( 0.063, 0.120, 1.925) ( 0.063, 0.120, 1.925) ( 0.00, 0.00, 0.01) 178: vdw ( -3.393, -4.580, -0.761) ( -3.393, -4.579, -0.761) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (174.960, 176.025, -89.335) (174.964, 176.039, -89.318) ( 0.00, 0.01, 0.02) 178: bond ( 0.067, 39.118, 41.485) ( 0.067, 39.131, 41.500) ( 0.00, 0.03, 0.04) 178: angle (176.327, 138.802, -131.168) (176.330, 138.803, -131.165) ( 0.00, 0.00, 0.00) 178: torsion ( -0.772, 0.580, -0.545) ( -0.772, 0.580, -0.545) ( 0.01, 0.00, 0.00) 178: vdw ( -0.661, -2.475, 0.894) ( -0.661, -2.474, 0.894) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (251.139, 191.328, 100.736) (251.143, 191.342, 100.754) ( 0.00, 0.01, 0.02) 178: bond ( 2.181, 42.689, -46.478) ( 2.182, 42.701, -46.463) ( 0.01, 0.03, 0.03) 178: angle (253.610, 151.426, 151.075) (253.614, 151.427, 151.078) ( 0.00, 0.00, 0.00) 178: torsion ( 1.057, -0.932, -0.807) ( 1.057, -0.932, -0.807) ( 0.01, 0.01, 0.00) 178: vdw ( -5.709, -1.855, -3.054) ( -5.709, -1.855, -3.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02) 178: bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03) 178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) 178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) 178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) 178: bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03) 178: angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01) 178: torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00) 178: vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01) 178: bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01) 178: angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00) 178: torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00) 178: vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00) 178: bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02) 178: angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00) 178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) 178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5kma_777.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kmb_6ut.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kmi_6ue.sdf 178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) 178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) 178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) 178: torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00) 178: vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00) 178: bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) 178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) 178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) 178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) 178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) 178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) 178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) 178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) 178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) 178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) 178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) 178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) 178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) 178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) 178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) 178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) 178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) 178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) 178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) 178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) 178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) 178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) 178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) 178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) 178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) 178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) 178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) 178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) 178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) 178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) 178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) 178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) 178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) 178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5kmj_6uf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kmk_6ug.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kml_6uh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kmm_6uj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kmn_6uk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kmo_6um.sdf 61: /<>/test/files/../pdb_ligands_sdf/5knj_6ux.sdf 61: /<>/test/files/../pdb_ligands_sdf/5knp_6w7.sdf 178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) 178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) 178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) 178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) 178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) 178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) 178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) 178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) 178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) 178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) 178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) 178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) 178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) 178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) 178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) 178: ok 30 # gradients 178: ok 31 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) 178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) 178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) 178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) 178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) 178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) 178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) 178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) 178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) 178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) 178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) 178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) 178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) 178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) 178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) 178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) 178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) 61: /<>/test/files/../pdb_ligands_sdf/5knq_6w8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5knr_3l5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kns_3l7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5knt_6wb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5knu_6wa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5knv_6w9.sdf 178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) 178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) 178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) 178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) 178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) 178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) 178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) 178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) 178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) 178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) 178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) 178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) 178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) 178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) 178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) 178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) 178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) 178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) 178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) 178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) 178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) 178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) 178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) 178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) 178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) 178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) 178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) 178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) 178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) 178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) 178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) 178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) 178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) 178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) 178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) 178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) 178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) 178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) 178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) 178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) 178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) 178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) 178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) 178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) 178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) 178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) 178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) 178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) 178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) 178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) 178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) 178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) 178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) 178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) 178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) 178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) 178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) 178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) 178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) 178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) 178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) 178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) 178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) 178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) 178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) 178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) 178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) 178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) 61: /<>/test/files/../pdb_ligands_sdf/5knx_6wc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kny_ypg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ko1_6uy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kok_s9t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5koq_6vr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kos_6vs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kot_6vu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kp4_6vw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kpn_6wx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kpo_6wy.sdf 178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) 178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) 178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) 178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) 178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) 178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) 178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) 178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) 178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) 178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) 178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) 178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) 178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) 178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) 178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) 178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) 178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) 178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) 178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) 178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) 178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) 178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) 178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) 178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) 178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) 178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) 178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) 178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) 178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) 178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) 178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) 178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) 178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) 178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) 178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5kpp_6wz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kpq_6x2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kpr_pau.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kq5_6vt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kqd_pkz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kqg_6vx.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) 178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) 178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) 178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) 178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) 178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) 178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) 178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) 178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) 178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) 178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) 178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) 178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) 178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) 178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) 178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) 178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) 178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) 178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) 178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) 178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) 178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) 178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) 178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) 178: ok 32 # gradients 178: ok 33 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) 178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) 178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) 178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) 178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) 178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) 178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) 178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5kql_6vy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kr1_017.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) 178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) 178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) 178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) 178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) 178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) 178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) 178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) 178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) 178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) 178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) 178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) 178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) 178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) 178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) 178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) 178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) 178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) 178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) 178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) 178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) 178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) 178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) 178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) 178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) 178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) 178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) 178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) 178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) 178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) 178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) 178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) 61: /<>/test/files/../pdb_ligands_sdf/5kr7_6x9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5krh_6wn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kri_6wm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5krj_6wp.sdf 178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) 178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) 178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) 178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) 178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) 178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) 178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) 178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) 178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) 178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) 178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) 178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) 178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) 178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) 178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) 178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) 178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) 178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) 178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) 178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) 178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) 178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) 178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) 178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) 178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) 178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) 178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) 178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) 178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) 178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) 178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) 178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) 178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) 178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) 178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) 178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) 178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5krk_6wq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kro_6ww.sdf 178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) 178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) 178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) 178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) 178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) 178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) 178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) 178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) 178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) 178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) 178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) 178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) 178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) 178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) 178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) 178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) 178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) 178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) 178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) 178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) 178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) 178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) 178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) 178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) 178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) 178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) 178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) 178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) 178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) 178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) 178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) 61: /<>/test/files/../pdb_ligands_sdf/5ksx_7am.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ktp_itn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kts_ciz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ktu_6xb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ktw_6xg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ktx_6xh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ku8_6xk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ku9_6xj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kuk_dmu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kup_6xl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kv8_6y6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kv9_i57.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kwh_6xt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kww_6ya.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kx7_6yd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kx8_6ye.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kxa_6y7.sdf 178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) 178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) 178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) 178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) 178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) 178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) 178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) 178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) 178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) 178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 34 # gradients 178: ok 35 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) 178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) 178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) 178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) 178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) 178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) 178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) 178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) 178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) 178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) 178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) 178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) 178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) 178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) 178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) 178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) 178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5kya_6y4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kyj_6y8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kyv_slu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kz0_6yl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kz7_6z2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kz8_6z5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kzd_rcj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kzi_6yn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5kzq_6ys.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l01_6z4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l03_6zb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l0b_6zm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l0e_6zn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l0k_6zo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l0n_6za.sdf 178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) 178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) 178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) 178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) 178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) 178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) 178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) 178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) 178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) 178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) 178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) 178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) 178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) 178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) 178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) 178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) 178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) 178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) 178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) 178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) 178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) 178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) 178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) 178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) 178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) 178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) 178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) 178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) 178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) 178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) 178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) 178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5l11_rjw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l13_6ze.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l1j_6og.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l1p_7pt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l1q_7df.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l1w_7pf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l2j_70e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l2k_6ul.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l2m_6zy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l2n_6zu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l2s_6zv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l2t_6zz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l2y_70d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l2z_70c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l30_70a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l3a_6dp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l3e_e11.sdf 178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) 178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) 178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) 178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) 178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) 178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) 178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) 178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) 178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) 178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) 178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) 178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) 178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) 178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) 178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) 178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) 178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) 178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) 178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) 178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) 178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) 178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) 178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) 178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) 178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) 178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) 178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) 178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) 178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) 178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) 178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) 178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) 178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) 178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) 178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) 178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5l3j_6g9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l42_6j6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4i_6j3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4n_6qt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4q_lkb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4s_6kx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4t_6ls.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4u_6ks.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4v_6kw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4w_6kh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4x_6ku.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l4y_6k3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l57_6n3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l58_6mx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l6x_6sg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l72_6pf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l7e_6q0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l7g_6qe.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) 178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) 178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) 178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) 178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) 178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) 178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) 178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) 178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) 178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) 178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) 178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) 178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) 178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) 178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) 178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) 178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) 178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) 178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) 178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) 178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) 178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) 178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) 178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) 178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) 178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) 178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) 178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) 178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) 178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) 178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5l7h_6qg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l7i_vis.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l7p_buu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l7t_6qj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l7w_6qu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l7y_6qo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l8d_6rp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l8t_6rr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l8u_6rs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l96_6rz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l97_6rw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l98_6ry.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l99_6s0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5l9z_gux.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lav_6sk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5law_6sj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lay_6ss.sdf 61: /<>/test/files/../pdb_ligands_sdf/5laz_6st.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lba_6sv.sdf 178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) 178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) 178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) 178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) 178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) 178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) 178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) 178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) 178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) 178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) 178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) 178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) 178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) 178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) 178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) 178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) 178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) 178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) 178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) 178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) 178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) 178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) 178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) 178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) 178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) 178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) 178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) 178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) 178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) 178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) 178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5lbq_767.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lbt_6t0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lbw_v0l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lby_6t2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lbz_6t3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ldg_it9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lfa_dlz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lga_6vh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lge_6vn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lgn_6w0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lgo_6vz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lgp_lpd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lgr_qvr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lgt_6w3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lgu_6w1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lh8_6wh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lhb_6wj.sdf 178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) 178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) 178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) 178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) 178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) 178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) 178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) 178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) 178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) 178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) 178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) 178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) 178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) 178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) 178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) 178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) 178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) 178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) 178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) 178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) 178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) 178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) 178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) 178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) 178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) 178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) 178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) 178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) 178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) 61: /<>/test/files/../pdb_ligands_sdf/5lhg_6x3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lhh_6x0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lhi_6x5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5li6_6xf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5li7_6xd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lia_6xn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lif_6xo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lix_mk4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5liy_dqp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lj0_6xx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lj2_6xw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ljq_anv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ljt_a6n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lkj_6yb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lkr_6yc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lkt_bco.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lkx_1vu.sdf 178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) 178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) 178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) 178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) 178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) 178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) 178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) 178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) 178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) 178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) 178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) 178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) 178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) 178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) 178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) 178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) 178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) 178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) 178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) 178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) 178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) 178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) 178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) 178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) 178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) 178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) 178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) 178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) 178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) 178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) 178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) 178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) 178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) 178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) 178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5lkz_coo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ll5_6yh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lla_6yq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5llc_v26.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lle_v51.sdf 61: /<>/test/files/../pdb_ligands_sdf/5llh_v49.sdf 61: /<>/test/files/../pdb_ligands_sdf/5llo_5ef.sdf 61: /<>/test/files/../pdb_ligands_sdf/5llp_6z9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lls_6z8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lma_6zg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lmb_6zf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lmd_rc4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lmk_6zk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ln2_6zt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lny_70k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lnz_70z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lo1_70l.sdf 178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) 178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) 178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) 178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) 178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) 178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) 178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) 178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) 178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) 178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) 178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) 178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) 178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) 178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) 178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) 178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) 178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) 178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) 178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) 178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) 178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) 178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) 178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) 178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) 178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) 178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5lo5_70m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lo6_70o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lp1_71h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lp6_71p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lpk_xdm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lpl_71x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lpm_71y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lpo_725.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lpq_72c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lpt_726.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lqc_542.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lqf_4sp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lqk_72m.sdf 178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) 178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) 178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) 178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) 178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) 178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) 178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) 178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) 178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) 178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) 178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) 178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) 178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) 178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) 178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) 178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) 178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) 178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) 178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) 178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) 178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) 178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) 178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) 178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) 178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) 178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) 178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) 178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) 178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 36 # gradients 178: 1..36 61: /<>/test/files/../pdb_ligands_sdf/5lqn_72o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lqq_72p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lqr_72w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lr6_731.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lr7_73j.sdf 177/229 Test #178: test_ffghemical_1 ................ Passed 0.89 sec test 179 Start 179: test_ffmmff94_1 179: Test command: /<>/builddir/bin/test_runner "ffmmff94" "1" 179: Working Directory: /<>/builddir/test 179: Environment variables: 179: BABEL_DATADIR=/<>/data 179: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 179: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/5lre_ks3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lrl_73s.sdf 179: # Testing MMFF94 Force Field... 61: /<>/test/files/../pdb_ligands_sdf/5ls1_73z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ls6_74d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lsg_qzq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lu6_i22.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lu8_5kn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lu9_3y7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lv2_lhb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lv2_sao.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lv3_lhf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lvd_79f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lvo_78w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lvr_78y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lw9_5uj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lwb_79h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lwd_79e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lwe_79k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lwm_79t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lwn_79r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lwr_7b2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lwt_7b3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lx3_7a1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lx5_7a0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lx5_dpo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lx6_78p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lxc_7aa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lxd_7a7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lxp_7ag.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyd_7b0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyf_7b6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyh_7b8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyi_t4f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyj_7ba.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyl_t5f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyq_7be.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyw_7bh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyx_7bf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lyy_7bj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lz2_7bx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lz4_7bw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lz5_7k4.sdf 179: ok 1 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5lz7_7bk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lz8_7bp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lz9_7br.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lzg_7bn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lzi_7bq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lzi_7db.sdf 61: /<>/test/files/../pdb_ligands_sdf/5lzj_7bt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m05_52e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m0d_7c8.sdf 179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5m0e_7cr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m0m_7cf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m0s_7cw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m12_7d0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m16_7d2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m1e_7d9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m23_7dc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m25_7du.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m2f_uv8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m2v_7e5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m44_7ey.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m4i_7fc.sdf 179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 61: /<>/test/files/../pdb_ligands_sdf/5m51_nu6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m53_7gj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m55_7gg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m5q_7k1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m6e_7ht.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m6f_7hu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m6h_7j6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m6m_7h8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m6n_7h9.sdf 179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 61: /<>/test/files/../pdb_ligands_sdf/5m6u_7ka.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m7g_fb7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m7m_7hr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m7u_xha.sdf 179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5m8d_ugi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m8g_918.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m8r_mms.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m8t_0tr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m96_q6y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m9w_7gr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5m9x_7kp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ma7_7k0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5maf_xin.sdf 179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5mag_7kc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mah_7kd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mam_sro.sdf 61: /<>/test/files/../pdb_ligands_sdf/5man_ngr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mar_7ke.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mar_ar6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mat_7kj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mb0_f63.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mb0_f91.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mes_7lt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mev_7lw.sdf 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5mex_pap.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mf6_7m2.sdf 179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 179: ok 2 # gradients 179: ok 3 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5mfp_7m5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mfr_7mk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mfs_7ml.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mfs_mli.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mft_7mf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mfz_7m9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mg2_7m8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mge_7mx.sdf 179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) 179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) 179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) 179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) 179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 179: ok 4 # gradients 179: ok 5 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) 179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) 179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) 179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) 179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) 179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) 179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) 179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) 179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) 179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) 179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5mgg_7mu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mgk_7mw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mgm_7mz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mgn_7n2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mhb_pbg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mhp_7nb.sdf 179: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) 179: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 179: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 179: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) 179: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) 179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) 179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 6 # gradients 179: ok 7 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5mhq_8qt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mih_7nu.sdf 179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) 179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5mim_1n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mj5_7o0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mj6_7o2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mja_7o3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mk4_i5w.sdf 179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) 179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) 179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) 179: ok 8 # gradients 179: ok 9 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5mkj_4cu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mks_ti8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mku_j57.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mkx_82i.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mky_i0d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ml0_p2l.sdf 179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 179: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ml2_nh6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ml3_dl3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ml4_rrq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ml6_9gd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ml8_v98.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mlj_9st.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mma_vht.sdf 179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5mmb_ouy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mme_8q6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mmf_jmb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mmg_ut0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mmn_o54.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mmo_9jg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mmp_g3z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mmr_h83.sdf 179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 10 # gradients 179: ok 11 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5mmw_sjz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mnr_jc2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mo4_ay7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mo4_nil.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mo5_4ih.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mo7_yra.sdf 179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5mo8_c98.sdf 61: /<>/test/files/../pdb_ligands_sdf/5moe_oqc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5moh_ytx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mot_hbd.sdf 179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5mov_hc4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mow_br9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mp8_rkn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mpj_j2p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mpz_4i8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mqe_pku.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mqg_f31.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mqk_qpr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mql_g65.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mqv_d5q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mrd_s26.sdf 179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 12 # gradients 179: ok 13 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5mrh_q9z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mri_q9y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mrm_q9t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mro_q9p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mrp_6bc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mt0_qjs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mt4_m7o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mtq_xt3.sdf 179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) 179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) 179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) 179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) 179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) 179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) 179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5mtr_xt0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mts_xka.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mut_hyt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mvc_y9b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mvd_u91.sdf 179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) 179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) 179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) 179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) 179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) 179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) 179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) 179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) 179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) 179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) 179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) 61: /<>/test/files/../pdb_ligands_sdf/5mw3_5jj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mw3_5jt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mw4_5ju.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mw6_rc0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mw8_5my.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mwj_ebu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mwo_j6w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mxk_zha.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mxv_k3t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mxx_w4a.sdf 179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) 179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) 179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) 179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) 179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) 179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5my8_rxz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5myg_ls8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5myl_q2n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mym_hyv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5myn_zuf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5myr_udy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mys_yp6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5myt_zqc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5myw_wcu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mzc_8eq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mzi_fyk.sdf 179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) 179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) 179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) 179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) 179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 61: /<>/test/files/../pdb_ligands_sdf/5mzj_tep.sdf 61: /<>/test/files/../pdb_ligands_sdf/5mzk_ok1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n0d_8f2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n16_8fn.sdf 179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5n17_8fk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n18_8hz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n1v_8gq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n1x_8hh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n21_8hn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n2d_8j8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n2f_8hw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n2r_8jn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n2s_8k8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n2t_8kk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n2x_8kn.sdf 179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) 179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) 179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) 179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) 179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) 179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5n2z_8jh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n31_8lb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n34_8jq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n3v_8l5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n3w_8kw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n3y_8l2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n49_8lw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n53_8nb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n5j_8nt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n5k_8nw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n69_2ow.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n6s_8p5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n6t_8p2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n7t_jhy.sdf 179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) 179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) 179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) 179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) 179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) 179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5n7v_8pt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n84_8q5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n84_pg0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n87_n66.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n87_pgf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n8c_8q8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n93_8qe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5n9s_8qw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5na0_8qz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nab_8rk.sdf 179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) 179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 179: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) 179: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) 179: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 179: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 179: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) 179: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 179: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 179: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 179: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 179: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 179: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 179: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 179: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) 179: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 179: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 179: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 179: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 179: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 179: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 179: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) 179: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 179: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 179: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 179: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 179: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 179: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 179: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) 179: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 179: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 179: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 179: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 179: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 179: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 179: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) 179: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5nad_8rh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nae_8r8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nag_8r5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nah_8rb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5naj_8se.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nak_kyn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nar_8rw.sdf 179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 179: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) 179: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 179: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 179: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 179: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 179: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 179: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 179: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 179: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 179: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 61: /<>/test/files/../pdb_ligands_sdf/5naw_8rz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nb6_8s2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nb7_8nq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nba_8s5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nbf_8s8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ncf_8t5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ncy_8tk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ncz_8tn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ndd_8tz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ndz_8un.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nev_72l.sdf 179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5nf7_8vz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nf9_8vw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nfa_8vq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nfb_8vt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nfp_8w5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nft_8w8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ng1_8wb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ng9_8vn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ngb_8wh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ngr_8wt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ngs_8ww.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ngt_8wz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ngu_8x2.sdf 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5ngz_2bg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nhf_8x5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nhh_8xh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nhj_8xe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nhl_8xb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nho_8xn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nhp_8xk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nhv_8qb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nhy_8xt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ni6_dj3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nio_8yh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5niu_8yz.sdf 179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) 179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 179: ok 14 # gradients 179: ok 15 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5nix_8yq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5niz_8yt.sdf 179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) 179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) 179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) 179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) 179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) 179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5nj0_8yw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5njr_cto.sdf 179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) 179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) 179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) 179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) 179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) 179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) 61: /<>/test/files/../pdb_ligands_sdf/5njz_8zh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nk0_91e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nk1_90n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nk2_8zz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nk3_92q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nk4_90e.sdf 179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) 179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) 179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) 179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) 179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) 179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 61: /<>/test/files/../pdb_ligands_sdf/5nk5_90k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nk6_90w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nk8_90z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nk9_912.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nka_91h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nkb_8zt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nkc_90t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nkd_91k.sdf 179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) 179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) 179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) 179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) 179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) 179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) 179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) 179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) 179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) 179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) 179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) 179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) 179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) 179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) 179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) 179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) 179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) 179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) 179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) 179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) 179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) 179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5nke_90b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nkf_8zn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nkg_8zk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nkh_8zq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nki_8zw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nkl_91t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nky_91w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nma_9cw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nn6_mig.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nn8_acr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5no1_xz4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nob_92t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5non_93h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5noy_93k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5noz_l99.sdf 61: /<>/test/files/../pdb_ligands_sdf/5npc_94e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5npd_94b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5npe_948.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nqe_94z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nrd_lat.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nrw_96n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ntk_99n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ntn_98h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ntp_98e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ntw_98n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nu1_8yb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nu5_99e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nuo_c8e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nxc_9db.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nxd_9d8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nzo_9ez.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nzp_9ew.sdf 61: /<>/test/files/../pdb_ligands_sdf/5nzy_ce3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o0a_9fh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o0b_9fe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o0c_9f8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o0d_9f5.sdf 179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) 179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) 179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) 179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 16 # gradients 179: ok 17 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5o0f_iop.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o0h_9fn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o13_9g5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o1n_9h8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o2d_9hh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o4f_8ve.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o52_9le.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o7a_9n5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o83_9nq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5o91_c5n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5oe3_3uk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5oe6_9sn.sdf 179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 179: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 179: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) 179: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) 179: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) 179: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) 179: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 179: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 179: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 179: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 179: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) 179: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 179: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 179: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 179: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) 179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5oer_do3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ofm_9tt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ofv_9tz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ofw_9tw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ohj_9ve.sdf 61: /<>/test/files/../pdb_ligands_sdf/5omw_lss.sdf 61: /<>/test/files/../pdb_ligands_sdf/5on0_9yh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5on1_9yk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5on3_9yn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5one_9yq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5onh_vrt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5op4_a0t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5op6_a0w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5op7_a1k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5op8_a1h.sdf 179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 179: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 179: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 179: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 179: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 179: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 179: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 179: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 179: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) 179: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 179: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 179: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 179: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 179: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) 179: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 179: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 179: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 179: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) 179: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 179: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 179: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5opb_a1n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5opr_a3e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5opv_a3h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5oq4_a3w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5or8_jr4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5or9_jr5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5orb_jr6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5osk_a9q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ot8_6db.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ot9_aoz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ota_aqq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5otc_aqk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ov7_6fs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ov9_cvi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ovr_axk.sdf 179: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 179: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 179: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 179: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 179: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 179: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 179: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 179: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 179: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) 179: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 179: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 179: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 179: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 179: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 179: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) 179: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 179: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) 179: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) 179: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 179: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 179: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 179: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ovx_ay5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ow1_ay8.sdf 179: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) 179: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 179: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 179: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 179: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) 179: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 179: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) 179: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 179: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 179: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) 179: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 179: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 179: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 179: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 179: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 179: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) 179: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 179: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 179: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 179: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5owq_38o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5owr_1n1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ox5_b2e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ox6_a1z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5oxg_b4b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5oxj_nzi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5oy4_b4k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5oy6_b4e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p2p_dhg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p8w_o01.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p8x_75z.sdf 179: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 179: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 179: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) 179: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 179: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) 179: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 179: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) 179: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 179: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 179: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 179: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 179: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 179: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 179: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 179: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) 179: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 179: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) 179: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5p8y_763.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p8z_766.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p90_769.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p91_76b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p92_76g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p93_76s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p94_76t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p95_77g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p96_77h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p97_77k.sdf 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) 179: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 179: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 179: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) 179: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 179: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 179: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 179: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 179: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 179: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) 179: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) 179: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 179: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) 179: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 179: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) 179: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 179: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5p98_77l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p99_77m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9a_77n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9b_77p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9c_77q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9d_77r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9e_77s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9f_2vl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9g_7g6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9h_7g7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9i_1e8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9l_7g9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9n_7je.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9o_7jf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9p_7jg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9q_7jh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9r_7jj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9s_7jk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9t_7jd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9u_7jl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9u_sah.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9v_7jm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9w_7jn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9w_d1d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9x_7jo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9y_7jp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9y_nhe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5p9z_7jq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pa0_7jr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pa1_7js.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pa2_7ju.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pa3_7jv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pa6_7jw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pa7_7jx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pab_7xd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pah_ldp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pgu_8k4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pgv_8k7.sdf 179: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 179: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 179: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 179: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 179: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 179: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 179: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 179: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 179: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 179: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 179: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) 179: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 179: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 179: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 179: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 179: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 179: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 179: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 179: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 179: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 179: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 179: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5pgw_8ka.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pgx_8kd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pgz_8kg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pzl_8xv.sdf 179: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) 179: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 179: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 179: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) 179: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 179: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) 179: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) 179: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) 179: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) 179: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) 179: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) 179: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) 179: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) 179: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) 179: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 179: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) 179: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) 179: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) 179: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) 179: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 179: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 179: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) 179: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 179: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5pzm_8xs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pzn_8xp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pzo_8xm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5pzp_8xj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0d_9ey.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0e_9fd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0f_9fa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0g_9f7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0h_9f1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0i_0x0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0j_9kv.sdf 179: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) 179: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 179: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 179: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) 179: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 179: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) 179: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) 179: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 179: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 179: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 179: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 179: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) 179: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) 179: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 179: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 179: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) 179: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 179: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) 179: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) 179: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) 179: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) 179: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 61: /<>/test/files/../pdb_ligands_sdf/5q0l_9ky.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0m_9l1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0n_9l4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0o_9l7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0p_9la.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0q_9ld.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0r_9lg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0s_9lj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0t_9lm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0u_9lp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0v_9ls.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0w_9lv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0y_9ly.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q0z_9m1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q10_9m4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q11_9m7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q12_9ma.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q13_9md.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q14_9mm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q15_9mp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q16_9ms.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q17_9mv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q18_9my.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q19_9n1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q1a_9n4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q1b_9n7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q1c_9na.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q1d_9nd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q1e_9ng.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q1f_9nj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q1g_9nm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q1h_9np.sdf 61: /<>/test/files/../pdb_ligands_sdf/5q1i_9o1.sdf 179: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) 179: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 179: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) 179: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) 179: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) 179: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) 179: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) 179: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) 179: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) 179: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) 179: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) 179: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) 179: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) 179: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) 179: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) 179: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 179: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) 179: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) 179: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) 179: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) 179: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 179: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) 179: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) 179: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5qbu_b8j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qbw_b8s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qbx_b8v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qby_n2a.sdf 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) 179: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 179: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) 179: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) 179: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) 179: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) 179: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) 179: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) 179: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) 179: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) 179: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) 179: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) 179: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) 179: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) 179: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) 179: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) 179: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) 179: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) 179: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) 179: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 18 # gradients 179: ok 19 # energy 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5qbz_b8y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qc0_bqj.sdf 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 179: 179: 61: /<>/test/files/../pdb_ligands_sdf/5qc1_b9s.sdf 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5qc2_bqp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qc3_b9y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qc4_bc7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qc5_baj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qc6_bcj.sdf 179: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) 179: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) 179: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) 179: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) 179: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) 179: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) 179: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) 179: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 179: 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) 179: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) 179: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) 179: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) 179: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) 179: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) 179: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) 179: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 179: 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) 179: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) 179: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) 179: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) 179: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) 179: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) 179: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) 179: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 179: 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) 179: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) 179: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) 179: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) 179: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) 179: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) 179: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) 179: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 179: 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) 179: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) 179: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) 179: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) 179: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) 179: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 179: 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) 179: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) 179: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) 179: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5qc7_bqs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qc8_bfv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qc9_bg7.sdf 179: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) 179: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) 179: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) 179: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 179: 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) 179: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) 179: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) 179: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) 179: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) 179: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) 179: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) 179: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 179: 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) 179: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) 179: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) 179: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) 179: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) 179: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 179: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) 179: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) 179: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) 179: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) 179: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) 179: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) 179: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) 179: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 179: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) 179: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) 179: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) 179: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) 179: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) 179: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) 179: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 179: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) 179: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) 179: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) 179: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) 179: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) 179: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) 179: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 179: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) 61: /<>/test/files/../pdb_ligands_sdf/5qca_bgj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qcb_bhv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qcc_bgy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qcd_bhj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qcf_bjd.sdf 179: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) 179: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) 179: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) 179: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) 179: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) 179: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 179: 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) 179: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) 179: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) 179: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) 179: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) 179: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) 179: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) 179: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) 179: 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) 179: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) 179: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) 179: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) 179: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) 179: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) 179: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) 179: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) 179: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) 179: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) 179: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) 179: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) 179: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) 179: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) 179: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) 179: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) 179: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) 179: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) 179: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) 179: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) 179: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5qcg_bjj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qch_bjs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qci_bjv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qcj_bjy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qck_buv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qcl_buy.sdf 179: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) 179: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) 179: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) 179: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) 179: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) 179: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) 179: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) 179: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) 179: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) 179: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) 179: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) 179: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) 179: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) 179: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) 179: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) 179: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) 179: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) 179: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) 179: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5qcm_bvj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5qcn_bvm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5std_unn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sun_70q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5suw_70g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sux_70h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5svf_70p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5svr_71c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sw3_46l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5swp_70v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5swt_71a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sx8_71m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sxb_soa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sxd_71f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sxi_71j.sdf 179: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) 179: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) 179: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) 179: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) 179: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) 179: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 20 # gradients 179: ok 21 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5sxn_74u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sy2_74v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sy3_74z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sym_71q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5syz_71w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5sz9_74y.sdf 179: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) 179: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) 179: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) 179: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) 179: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) 179: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 179: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) 179: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) 179: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) 179: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) 179: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) 179: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) 179: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) 179: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) 179: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) 179: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) 179: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) 179: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) 179: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) 179: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) 179: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 179: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) 179: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) 179: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) 179: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) 179: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) 179: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) 179: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) 179: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 179: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) 179: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) 179: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) 179: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5szt_72j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t0l_73x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t0p_73a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t0t_72q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t18_73t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t19_73u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t1a_73r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t1a_vt5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t1h_75e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t1s_76q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t1t_76p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t1z_q97.sdf 179: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) 179: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) 179: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) 179: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 179: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) 179: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) 179: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) 179: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) 179: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) 179: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) 179: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) 179: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 179: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) 179: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) 179: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) 179: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) 179: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) 179: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) 179: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) 179: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) 179: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) 179: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) 179: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) 179: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) 179: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) 179: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) 179: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) 179: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) 179: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) 61: /<>/test/files/../pdb_ligands_sdf/5t21_74e.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t27_74f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t28_74q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t2b_74o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t2d_74l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t2g_74k.sdf 179: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) 179: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) 179: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) 179: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) 179: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) 179: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) 179: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) 179: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) 179: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) 179: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) 179: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) 179: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) 179: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) 179: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) 179: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) 179: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) 179: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) 179: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) 179: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) 179: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) 179: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) 179: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) 179: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) 179: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5t2i_74j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t2l_74h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t2m_74n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t2p_k89.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t2t_0n8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t2y_753.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t35_759.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t36_755.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t37_758.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t3q_75h.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t4b_75n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t4e_75l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t4f_75m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t4h_75j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t4k_76u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t4s_pg6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t4v_n48.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t5g_75p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t5t_75o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t5u_75t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t68_77v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t6c_75s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t6e_75r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t6h_75q.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t6n_75u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t7e_ppq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t7f_76c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t8e_77u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t8f_799.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t8g_4z0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t8i_77c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t8j_77t.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t8o_76z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t8p_774.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t8q_76y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t92_77w.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t97_782.sdf 61: /<>/test/files/../pdb_ligands_sdf/5t9c_g3p.sdf 179: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) 179: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) 179: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) 179: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) 179: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) 179: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) 179: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) 179: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) 179: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) 179: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) 179: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) 179: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) 179: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) 179: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) 179: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) 179: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) 179: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) 179: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) 179: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) 179: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) 179: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) 179: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5ta4_838.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ta6_79d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ta8_79c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tb6_77x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tb8_1rz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tb9_1ry.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tbb_ppv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tbh_78k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tbh_m2m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tbi_78v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tbj_lhd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tbm_79a.sdf 179: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) 179: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) 179: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) 179: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) 179: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) 179: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) 179: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) 179: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) 179: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) 179: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) 179: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) 179: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) 179: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) 179: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) 179: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) 179: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) 179: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) 179: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 179: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) 179: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) 179: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) 179: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) 179: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) 179: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) 179: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) 179: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) 179: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5tbo_78z.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tbp_7a4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tc0_79y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tc5_big.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tc6_7a6.sdf 179: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 179: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) 179: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) 179: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) 179: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) 179: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) 179: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) 179: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) 179: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) 179: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) 179: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) 179: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) 179: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) 179: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) 179: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) 179: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) 179: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) 179: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) 179: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) 179: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) 179: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) 179: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) 179: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) 179: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5tca_j55.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tcc_j56.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tcj_79v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5td2_7ae.sdf 61: /<>/test/files/../pdb_ligands_sdf/5td4_cey.sdf 61: /<>/test/files/../pdb_ligands_sdf/5te2_7b9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5te8_08j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tei_m39.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tel_7aj.sdf 179: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) 179: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) 179: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) 179: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) 179: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) 179: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) 179: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) 179: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) 179: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) 179: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) 179: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) 179: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) 179: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) 179: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) 179: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) 179: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) 179: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) 179: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) 179: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) 179: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) 179: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) 179: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) 179: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ten_7fn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tep_7ax.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ter_7ay.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tex_7au.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tf5_7ar.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tf9_7av.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tft_p6u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tfu_p6m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tgz_zdg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tht_b3n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ti3_7cg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ti7_7cq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tiu_7cu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tjk_bga.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tjn_bgb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tjx_gbt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tjy_pdc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tkb_7dj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tkd_7gl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tks_7dl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tkt_7ds.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tku_7dk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tld_6wv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tle_rd1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tlf_7ef.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tlh_mdn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tlh_rd2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tlm_7em.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tln_ban.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tlo_7ee.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tlw_rd3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tlz_n26.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tmd_7e0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tmg_7ek.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tmk_7ej.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tmo_7m1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tmq_7m7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tmr_7fd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tms_7fg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tmw_7fp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tmz_7fq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tn1_7fr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tn3_7fs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5to8_7fm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tob_yam.sdf 61: /<>/test/files/../pdb_ligands_sdf/5toe_7gk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tpg_7h5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tq3_7gz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tq4_7gy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tq5_7gx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tq6_7gv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tq7_7gt.sdf 179: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) 179: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) 179: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) 179: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) 179: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) 179: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) 179: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) 179: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) 179: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) 179: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) 179: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) 179: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) 179: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) 179: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) 179: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) 179: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) 179: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) 179: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) 179: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) 179: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) 179: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) 179: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5tq8_7gs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tqe_7kq.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tqf_7kr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tqg_7ks.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tqh_7j2.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tr6_7kg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5trf_7hc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5trh_7hl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tri_7hm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5trj_7ho.sdf 61: /<>/test/files/../pdb_ligands_sdf/5trk_7hh.sdf 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) 179: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) 179: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) 179: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) 179: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) 179: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) 179: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) 179: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) 179: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) 179: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) 179: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) 179: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) 179: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) 179: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) 179: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) 179: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) 179: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) 179: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) 179: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) 179: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) 179: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) 179: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) 61: /<>/test/files/../pdb_ligands_sdf/5tt7_7kf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ttg_7kz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tto_7kk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tuq_j63.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tur_7lk.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tuz_7l6.sdf 179: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) 179: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) 179: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) 179: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) 179: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) 179: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) 179: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) 179: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) 179: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) 179: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) 179: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) 179: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) 179: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) 179: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) 179: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) 179: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) 179: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) 179: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) 179: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) 179: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5tv0_eq3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tvj_7lf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tvn_7ld.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tvt_7lv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tvy_xpe.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tw3_7n1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5twl_h91.sdf 61: /<>/test/files/../pdb_ligands_sdf/5twn_7ng.sdf 61: /<>/test/files/../pdb_ligands_sdf/5two_7mv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5twx_7p7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5twy_7ly.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tx3_7my.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tx5_7mj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tyh_7o4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tz3_7om.sdf 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) 179: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) 179: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) 179: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) 179: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) 179: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) 179: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) 179: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) 179: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) 179: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) 179: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) 179: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) 179: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) 179: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) 179: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) 179: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) 179: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) 179: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) 179: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) 179: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) 179: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) 179: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) 179: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5tz9_7sd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tza_7og.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tzh_7op.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tzo_7v7.sdf 179: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) 179: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) 179: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) 179: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) 179: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) 179: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) 179: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) 179: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) 179: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) 179: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) 179: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) 179: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) 179: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) 179: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) 179: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) 179: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) 179: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) 179: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) 179: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) 179: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) 179: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) 179: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5tzw_7p4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tzx_7oy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tzy_7os.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tzy_mk6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5tzz_7oj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u00_7ov.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u09_7dy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u0l_8yp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u0v_7vj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u0w_9mg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u0y_7pj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u0z_7pm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u11_7ps.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u13_yh5.sdf 179: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) 179: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) 179: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) 179: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) 179: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) 179: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) 179: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) 179: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) 179: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) 179: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) 179: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) 179: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) 179: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) 179: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) 179: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) 179: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) 179: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) 179: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) 179: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) 179: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) 179: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) 179: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) 179: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) 179: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) 179: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5u14_7pv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u28_82v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u2e_837.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u2f_82y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u2m_7t7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u2n_7ta.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u39_c90.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3b_7td.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3f_7ts.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3i_7sj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3q_7uj.sdf 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) 179: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) 179: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) 179: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) 179: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) 179: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) 179: ok 22 # gradients 179: ok 23 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5u3r_7v1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3s_7v4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3t_7uy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3u_7tv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3v_7ty.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3w_7u1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3x_7u4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3y_7u7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u3z_7ua.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u40_7ud.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u41_7ug.sdf 179: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) 179: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) 179: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) 179: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) 179: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) 179: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) 179: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) 179: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) 179: 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14) 179: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) 179: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) 179: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) 179: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) 179: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) 179: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) 179: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 179: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) 179: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) 179: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) 179: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) 179: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) 179: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) 179: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) 179: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) 179: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) 179: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) 179: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) 179: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) 179: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) 179: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) 179: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) 179: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) 179: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) 179: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) 179: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) 179: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) 179: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) 179: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) 179: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) 179: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) 179: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) 179: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) 179: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) 179: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5u42_7sm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u43_7ss.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u44_7sv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u45_7sy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u46_7t1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u48_s4b.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u4a_7vg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u4c_xbs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u4d_xlo.sdf 179: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) 179: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) 179: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) 179: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) 179: 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01) 179: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) 179: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) 179: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) 179: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) 179: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) 179: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) 179: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) 179: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) 179: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) 179: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) 179: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) 179: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) 179: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) 179: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) 179: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) 179: 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94) 179: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) 179: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) 179: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) 179: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) 179: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) 179: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) 179: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) 179: 10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05) 179: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) 179: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) 179: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) 179: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) 179: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) 179: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) 179: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) 179: 11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61) 179: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) 179: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) 179: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) 179: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) 179: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) 179: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) 179: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 179: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) 61: /<>/test/files/../pdb_ligands_sdf/5u4e_xlb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u4x_7vm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u5h_7vv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u5k_7vy.sdf 179: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) 179: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) 179: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) 179: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) 179: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) 179: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) 179: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) 179: 13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45) 179: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) 179: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) 179: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) 179: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) 179: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) 179: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) 179: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) 179: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) 179: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) 179: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) 179: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) 179: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) 179: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) 179: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) 179: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) 179: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) 179: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) 179: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) 179: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) 179: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) 179: 16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96) 179: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) 179: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) 179: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) 179: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) 179: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) 179: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) 179: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) 179: 17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25) 179: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) 179: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) 179: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) 179: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) 179: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) 61: /<>/test/files/../pdb_ligands_sdf/5u5l_7va.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u5t_7w7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u5v_7wa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u5w_7w1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u5y_7w4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u5z_7vp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u60_7vs.sdf 179: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) 179: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 179: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) 179: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) 179: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) 179: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) 179: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) 179: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) 179: 19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42) 179: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) 179: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) 179: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) 179: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) 179: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) 179: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) 179: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) 179: 20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95) 179: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) 179: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) 179: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) 179: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) 179: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) 179: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) 179: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) 179: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) 179: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) 179: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) 179: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) 179: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) 179: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) 179: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) 179: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) 179: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) 179: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) 61: /<>/test/files/../pdb_ligands_sdf/5u62_7wd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u69_lqd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u6b_7ys.sdf 179: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) 179: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) 179: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) 179: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) 179: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) 179: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) 179: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) 179: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) 179: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) 179: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) 179: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) 179: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) 179: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) 179: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) 179: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) 179: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) 179: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) 179: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) 179: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) 179: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) 179: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) 179: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) 179: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) 179: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) 179: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) 179: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) 179: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) 179: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) 179: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5u6d_7xg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u6i_81y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u6j_82j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u6v_7wy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u6x_p6a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u72_7zv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u7i_7xs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u7j_7xv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u7k_7y1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u7l_7y4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u7r_81g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u86_81v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u8a_82d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u8f_82g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5u9d_83p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uab_84m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uad_84p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uap_82s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ubg_prt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ubr_85s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uda_cae.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ue4_5xq.sdf 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) 179: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) 179: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) 179: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) 179: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) 179: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) 179: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) 179: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) 179: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) 179: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) 179: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) 179: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) 179: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) 179: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) 179: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) 179: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) 179: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) 179: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) 179: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) 179: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) 179: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) 179: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) 179: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) 179: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) 179: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) 179: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) 179: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) 179: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5uec_85d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ueo_87g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uep_88p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ueq_87m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uer_87p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ues_87s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uet_87v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ueu_0s6.sdf 179: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) 179: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) 179: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) 179: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) 179: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) 179: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) 179: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) 179: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) 179: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) 179: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) 179: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) 179: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) 179: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) 179: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) 179: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) 179: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) 179: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) 179: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) 179: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) 179: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) 179: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) 179: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) 179: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) 179: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) 179: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) 179: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) 179: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) 179: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) 179: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) 179: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) 179: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) 179: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) 179: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5uev_88y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uew_87d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uex_89d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uey_88m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uez_89g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uf0_89j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ufj_86m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ufo_87j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ufp_86d.sdf 179: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) 179: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) 179: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) 179: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) 179: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) 179: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) 179: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) 179: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) 179: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) 179: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) 179: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) 179: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) 179: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) 179: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) 179: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) 179: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) 179: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) 179: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) 179: ok 24 # gradients 179: ok 25 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5ufr_88j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ufu_85v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ug2_86j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uga_8bm.sdf 179: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) 179: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) 179: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) 179: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) 179: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) 179: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) 179: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) 179: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 179: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) 179: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) 179: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) 179: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) 179: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) 179: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) 179: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) 179: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 179: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) 179: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) 179: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) 179: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) 179: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) 179: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) 179: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) 179: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 179: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) 179: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) 179: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) 179: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) 179: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) 179: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) 179: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) 179: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 179: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) 179: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) 179: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) 179: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) 179: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) 179: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) 179: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) 179: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 179: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) 179: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) 179: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) 179: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) 179: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) 179: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) 179: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) 179: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 179: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) 179: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) 179: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) 179: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) 179: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) 179: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 179: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) 179: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) 179: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) 179: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) 179: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) 179: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) 179: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) 179: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) 179: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) 179: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) 179: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) 179: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) 179: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) 179: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 179: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) 179: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) 179: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) 179: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) 179: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) 179: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) 179: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) 179: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 179: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ugp_8cp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ugs_xt5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ugt_xtw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ugu_xtv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uhi_8a4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uhl_8bj.sdf 179: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) 179: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) 179: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) 179: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) 179: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) 179: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) 179: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) 179: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) 179: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) 179: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) 179: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) 179: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) 179: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) 179: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) 179: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) 179: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) 179: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) 179: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) 179: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) 179: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) 179: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 179: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) 179: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) 179: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5uig_8d1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uih_8cv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uio_8dm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uio_lg3.sdf 179: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) 179: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 179: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) 179: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) 179: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) 179: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) 179: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) 179: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) 179: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) 179: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 179: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) 179: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) 179: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) 179: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) 179: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) 179: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) 179: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) 179: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 179: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) 179: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) 179: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) 179: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) 179: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) 179: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) 179: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) 179: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 179: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) 179: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) 179: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) 179: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) 179: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) 179: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) 179: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) 179: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) 179: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) 179: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) 179: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 179: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) 179: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) 61: /<>/test/files/../pdb_ligands_sdf/5uiq_8bv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uir_8by.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uis_8c1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uit_8cd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uiu_8cg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uj2_8b4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uj3_ce4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ujb_6ak.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uk8_8dv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ukf_8e1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ukj_3k6.sdf 179: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) 179: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) 179: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) 179: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) 179: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 179: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) 179: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) 179: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) 179: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) 179: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) 179: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) 179: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) 179: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 179: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) 179: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) 179: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) 179: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) 179: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) 179: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) 179: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) 179: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 179: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) 179: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) 179: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) 179: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) 179: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) 179: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) 179: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) 179: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 179: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) 179: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) 179: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) 179: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) 179: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) 179: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) 179: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 179: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) 179: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) 179: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) 179: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) 179: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) 179: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ukk_8dj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ukl_six.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ukm_t0e.sdf 179: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 179: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) 179: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) 179: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) 179: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) 179: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) 179: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) 179: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 179: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) 179: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) 179: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) 179: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) 179: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) 179: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 179: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) 179: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) 179: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) 179: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) 179: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) 179: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 179: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) 179: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) 179: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) 179: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) 179: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) 179: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) 179: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) 179: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 179: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) 179: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) 179: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) 179: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) 179: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) 179: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) 179: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) 179: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 179: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) 179: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) 179: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) 179: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5ul0_vt1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ul1_8dy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ul5_8d7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ula_5mj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ulg_8e4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uli_0wd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5um6_8ea.sdf 61: /<>/test/files/../pdb_ligands_sdf/5unf_8es.sdf 61: /<>/test/files/../pdb_ligands_sdf/5unh_8em.sdf 61: /<>/test/files/../pdb_ligands_sdf/5unt_8j1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5unv_8j7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5unw_8f7.sdf 179: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) 179: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 179: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) 179: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) 179: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) 179: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) 179: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) 179: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) 179: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) 179: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) 179: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) 179: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) 179: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) 179: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 26 # gradients 179: ok 27 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5unx_8f1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uo8_8ev.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uo9_8j4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uoa_8ey.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uob_m4r.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uoo_8fv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uop_8g4.sdf 179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5uoq_8g1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uor_8gv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uox_8gy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uoy_8hm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5up0_8hp.sdf 179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 61: /<>/test/files/../pdb_ligands_sdf/5up3_8gs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5upe_8hy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5upf_8hv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5upg_8gj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5upj_uin.sdf 61: /<>/test/files/../pdb_ligands_sdf/5upu_6q9.sdf 179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 61: /<>/test/files/../pdb_ligands_sdf/5upv_8kv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uq0_wp1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uqv_8jm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uqx_8jp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ur1_yy9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ur3_8oy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ur5_8kp.sdf 179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5ur6_8km.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ura_8ks.sdf 61: /<>/test/files/../pdb_ligands_sdf/5urj_8ls.sdf 61: /<>/test/files/../pdb_ligands_sdf/5urk_8lp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5urv_ner.sdf 61: /<>/test/files/../pdb_ligands_sdf/5usq_8ly.sdf 179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5ut2_3yt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ut3_ik1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ut4_dqx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ut5_2hb.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ut6_8my.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ute_8m4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5utn_8ma.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uu1_7dz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uv3_8n4.sdf 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5uvc_8pv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uvp_8n7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uvs_8o1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uvt_8nv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uvu_8o4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uvv_8ns.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uvw_8ng.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uvx_8nm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uvy_8nj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uvz_8np.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uwf_8q7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uwk_8om.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uwl_8oj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uwm_8oa.sdf 179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 179: ok 28 # gradients 179: ok 29 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 179: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) 179: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) 179: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) 179: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) 179: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) 179: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) 179: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) 179: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) 179: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) 179: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) 179: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) 179: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) 179: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) 179: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) 179: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) 179: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 179: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) 179: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) 179: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) 179: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) 179: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) 179: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) 179: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) 179: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) 179: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) 179: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) 179: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) 179: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 179: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) 179: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) 179: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) 179: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5uwn_8o7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uy6_8r4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5uyj_8r7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v0u_8qg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v0v_8qp.sdf 179: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) 179: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) 179: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) 179: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 179: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) 179: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) 179: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) 179: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) 179: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) 179: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) 179: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) 179: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 179: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) 179: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) 179: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) 179: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) 179: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) 179: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) 179: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) 179: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 179: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) 179: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) 179: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) 179: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) 179: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) 179: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) 179: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 179: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) 179: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) 179: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) 179: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) 179: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) 179: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) 179: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) 179: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) 179: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) 179: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) 179: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) 179: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) 179: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) 179: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) 179: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) 179: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 179: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5v0v_8qs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v18_8uy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v19_8v4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v24_8v7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v2j_7wv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v3o_8w7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v4w_8wm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v4x_8wj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v4y_8fm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v56_836.sdf 179: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) 179: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) 179: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) 179: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) 179: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) 179: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) 179: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) 179: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) 179: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) 179: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) 179: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) 179: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) 179: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) 179: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) 179: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) 179: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) 179: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) 179: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) 179: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) 179: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) 179: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) 179: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) 179: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) 179: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) 179: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) 179: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) 179: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) 179: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) 179: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) 179: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) 179: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) 179: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) 179: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) 179: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) 179: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5v5n_edh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v5y_8x7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v79_8y4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v7a_8y7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v7t_91v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v7w_91j.sdf 179: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) 179: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) 179: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) 179: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) 179: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) 179: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) 179: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) 179: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) 179: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) 179: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) 179: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) 179: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) 179: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) 179: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) 179: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) 179: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) 179: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) 179: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) 179: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) 179: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5v82_96y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v84_96v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v8h_8zj.sdf 179: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) 179: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) 179: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) 179: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) 179: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) 179: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) 179: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) 179: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) 179: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) 179: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) 179: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) 179: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) 179: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) 179: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) 179: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) 179: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) 179: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) 179: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) 179: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) 179: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) 179: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) 179: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) 179: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) 179: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) 179: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) 179: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) 179: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) 179: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) 179: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) 179: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) 179: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) 179: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) 179: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) 179: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) 179: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) 179: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5v8j_8zs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v8n_8zp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v8o_8zm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v8p_90g.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v8q_97a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v8r_90j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v8u_90m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v8v_90d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v9p_90s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5v9t_90v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5val_92d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vam_92j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vb5_92a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vb6_927.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vb7_921.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vbe_92v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vbu_3qz.sdf 179: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 179: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) 179: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) 179: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) 179: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) 179: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) 179: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) 179: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) 179: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) 179: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) 179: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) 179: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) 179: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) 179: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) 179: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) 179: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) 179: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) 179: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) 179: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) 179: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) 179: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) 179: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) 179: ok 30 # gradients 179: ok 31 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5vc5_96m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vce_rit.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vcw_93j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vcy_db8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vcz_xzn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vd1_p48.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vdq_9bg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vdr_9b7.sdf 179: 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) 179: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) 179: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) 179: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) 179: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) 179: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) 179: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) 179: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 179: 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) 179: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) 179: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) 179: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) 179: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) 179: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) 179: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 179: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) 179: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) 179: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) 179: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) 179: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) 179: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) 179: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) 179: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) 179: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) 179: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) 179: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) 179: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) 179: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) 179: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) 179: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5vds_9bj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vdt_4bw.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vdu_9bs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vdv_9bv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vdw_9by.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vee_981.sdf 179: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) 179: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) 179: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) 179: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 179: 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) 179: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) 179: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) 179: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) 179: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) 179: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) 179: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) 179: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 179: 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) 179: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) 179: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) 179: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) 179: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) 179: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) 179: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) 179: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 179: 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) 179: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) 179: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) 179: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) 179: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) 179: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) 179: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) 179: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) 179: 10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) 179: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) 179: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) 179: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) 179: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) 179: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) 179: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) 179: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 179: 11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) 179: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) 179: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) 179: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) 179: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) 179: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) 179: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) 179: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 179: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5vew_97y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vex_97v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vez_xc5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vfc_9ba.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vgi_9dj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vgo_9b1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vjg_0bp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vkc_9ea.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vkn_q6f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vkp_q5f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vkr_apr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vl0_bnf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vl0_nai.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vlo_9ej.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vlr_9em.sdf 179: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) 179: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) 179: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) 179: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) 179: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) 179: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) 179: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) 179: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) 179: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 179: 14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) 179: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) 179: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) 179: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) 179: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) 179: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) 179: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) 179: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 179: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) 179: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) 179: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) 179: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) 179: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) 179: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) 179: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) 179: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) 179: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) 179: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) 179: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) 179: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) 179: 17 ( 0.022, -0.029, -0.074) ( 0.027, -0.025, -0.069) ( 0.01, 0.01, 0.03) 179: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) 179: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) 179: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) 179: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5vmp_9fj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vn1_nwh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vo1_9fs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vo2_9fv.sdf 179: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) 179: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 179: 18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) 179: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) 179: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) 179: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) 179: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) 179: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) 179: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) 179: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) 179: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) 179: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) 179: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) 179: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) 179: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) 179: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) 179: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) 179: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) 179: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( 1.073, 0.070, -0.862) ( 0.111, -0.108, -0.067) (89.62, 1.25, 68.53) 179: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) 179: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) 179: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) 179: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) 179: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) 179: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) 179: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) 179: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) 179: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) 179: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) 179: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) 179: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) 179: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) 61: /<>/test/files/../pdb_ligands_sdf/5vo6_9j4.sdf 179: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) 179: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) 179: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) 179: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) 179: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) 179: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) 179: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) 179: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) 179: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) 179: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) 179: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) 179: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) 179: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) 179: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) 179: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) 179: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) 179: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) 179: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) 179: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) 179: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) 179: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) 179: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) 179: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) 179: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) 179: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) 179: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5vom_9gy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vp0_9gj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vpm_9g7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vqq_9jp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vqr_9kg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vqs_9kd.sdf 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) 179: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) 179: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) 179: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) 179: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) 179: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) 179: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) 179: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) 179: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) 179: 31 ( -0.560, 0.014, 0.551) ( -0.085, 0.116, 0.170) (26.59, 0.14, 20.99) 179: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) 179: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) 179: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) 179: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) 179: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) 179: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) 179: ok 32 # gradients 179: ok 33 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5vqt_9k7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vr7_a1f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vro_a7s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vrp_9jd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vs5_9j7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vsc_9hj.sdf 179: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) 179: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) 179: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) 179: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) 179: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 179: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) 179: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) 179: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) 179: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) 179: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) 179: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) 179: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) 179: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 179: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) 179: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) 179: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) 179: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) 179: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) 179: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) 179: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) 179: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 179: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) 179: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) 179: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) 179: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 179: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) 179: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) 179: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) 179: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) 179: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) 179: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) 179: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) 179: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 179: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) 179: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) 179: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) 179: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5vsf_9hg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vsj_9hv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vsq_a2v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vsr_af0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vt1_9js.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vt4_9kj.sdf 179: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) 179: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) 179: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) 179: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 179: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) 179: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) 179: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) 179: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) 179: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) 179: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) 179: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) 179: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) 179: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) 179: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) 179: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 179: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) 179: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) 179: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) 179: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) 179: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) 179: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 179: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) 179: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) 179: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) 179: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) 179: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 179: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) 179: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) 179: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) 179: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) 179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) 179: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 179: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5vt7_a1c.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vu8_9o7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vua_8gx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vub_8gu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vuc_8gr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vuk_9p1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vun_9om.sdf 179: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) 179: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) 179: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) 179: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 179: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) 179: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 179: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) 179: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) 179: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) 179: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) 179: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 179: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) 179: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) 179: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) 179: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) 179: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 179: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) 179: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) 179: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) 179: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) 179: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) 179: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) 179: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) 179: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 179: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) 179: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) 179: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) 179: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) 179: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 179: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) 179: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) 179: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) 179: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) 179: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5vuo_9os.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vup_9p4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vv6_p64.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vv7_xh8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vv8_9p7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vv9_9og.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vva_9oj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vvg_9pm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5vvn_p94.sdf 179: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) 179: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 179: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) 179: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) 179: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) 179: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) 179: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) 179: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) 179: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) 179: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 179: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) 179: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) 179: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) 179: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) 179: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) 179: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) 179: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) 179: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) 179: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) 179: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) 179: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) 179: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) 179: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) 179: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) 179: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) 179: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) 179: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) 179: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) 179: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) 179: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) 179: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) 179: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) 179: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5vyq_0fx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w0c_9w6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w2e_9vy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w49_9w1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w4b_9w4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w4w_9wg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w5j_9ws.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w5o_9xa.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w71_9ym.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w84_9yy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w85_9ys.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w86_9yv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w8v_9yp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5w9d_9xy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wa8_9za.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wa9_9zd.sdf 179: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) 179: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) 179: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) 179: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) 179: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) 179: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) 179: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) 179: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) 179: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) 179: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) 179: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) 179: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) 179: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) 179: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) 179: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) 179: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) 179: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) 179: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 34 # gradients 179: ok 35 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/5wal_9zs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wb6_9zm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wbe_63x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wbm_a4g.sdf 179: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) 179: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) 179: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) 179: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) 179: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) 179: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 179: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) 179: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) 179: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) 179: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) 179: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) 179: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) 179: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) 179: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) 179: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) 179: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) 179: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) 179: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 179: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) 179: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) 179: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) 179: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) 179: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) 179: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 179: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) 179: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) 179: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) 179: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) 179: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) 179: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 179: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) 179: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) 179: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) 179: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/5wbn_9zv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wbo_a1y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wbp_a2j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wbq_a3j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wbr_a3y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wbv_9zy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wbx_ajy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wbz_a4j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wc5_ajv.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wcg_a4m.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wdy_a6s.sdf 61: /<>/test/files/../pdb_ligands_sdf/5we8_a7y.sdf 179: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) 179: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) 179: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) 179: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) 179: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) 179: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) 179: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) 179: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) 179: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) 179: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) 179: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) 179: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) 179: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) 179: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) 179: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) 179: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) 179: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) 179: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) 179: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) 179: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) 179: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) 179: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) 179: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) 179: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) 179: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) 179: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) 179: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) 179: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) 179: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) 179: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) 179: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) 179: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) 179: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) 179: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) 179: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) 179: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) 61: /<>/test/files/../pdb_ligands_sdf/5wey_2m4.sdf 61: /<>/test/files/../pdb_ligands_sdf/5whc_ajj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wiv_aqd.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wk7_cah.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wke_p50.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wkg_cuy.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wkg_d21.sdf 179: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) 179: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) 179: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) 179: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) 179: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) 179: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) 179: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) 179: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) 179: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) 179: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) 179: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) 179: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) 179: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) 179: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) 179: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) 179: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) 179: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) 179: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) 179: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) 179: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) 179: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) 179: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) 179: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) 179: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) 179: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) 179: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) 179: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) 179: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) 179: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) 179: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) 179: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) 179: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) 179: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) 179: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) 179: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) 179: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) 179: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) 179: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) 179: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) 179: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) 179: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) 179: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) 179: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) 179: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) 61: /<>/test/files/../pdb_ligands_sdf/5wki_d3d.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wlw_8q1.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wn8_bbj.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wnx_sgt.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wny_b7p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wnz_b7j.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wo0_b7a.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wo4_b7v.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wpb_b8p.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wqa_j20.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wqg_7mi.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wqh_7wu.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wqh_7wx.sdf 179: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) 179: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) 179: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) 179: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) 179: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) 179: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) 179: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) 179: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) 179: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) 179: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) 179: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) 179: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) 179: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) 179: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) 179: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) 179: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) 179: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) 179: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) 179: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) 179: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) 179: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) 179: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) 179: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) 179: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) 179: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) 179: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) 179: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) 179: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) 179: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) 179: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) 179: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) 179: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) 179: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) 179: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) 179: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) 179: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) 179: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) 179: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 61: /<>/test/files/../pdb_ligands_sdf/5wqi_7x0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wr7_rch.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wre_7tl.sdf 179: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) 179: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) 179: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) 179: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) 179: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) 179: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) 179: 24 (-10.794, 46.348, -6.929) (-10.714, 46.344, -7.100) ( 0.74, 0.01, 2.47) 179: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) 179: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) 179: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) 179: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) 179: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) 179: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) 179: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) 179: 25 ( 3.373, -52.861, 6.703) ( 3.261, -52.831, 7.013) ( 3.32, 0.06, 4.61) 179: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) 179: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) 179: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) 179: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) 179: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) 179: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) 179: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) 179: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) 179: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) 179: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) 179: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) 179: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) 179: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) 179: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) 179: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) 179: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) 179: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) 179: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) 179: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) 179: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) 179: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) 179: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) 179: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) 179: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) 179: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) 179: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) 179: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) 179: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) 179: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) 179: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5wrq_7tx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wry_4yr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wrz_7u3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ws0_7u6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5ws1_7u9.sdf 179: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) 179: 29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) 179: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) 179: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) 179: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) 179: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) 179: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) 179: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) 179: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) 179: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) 179: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) 179: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) 179: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) 179: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) 179: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) 179: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) 179: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) 179: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) 179: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) 179: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) 179: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) 179: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) 179: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) 179: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) 179: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) 179: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) 179: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) 179: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) 179: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) 179: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) 179: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) 179: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) 179: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) 179: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) 179: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) 179: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) 179: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5wtc_7ul.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wuk_73k.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wy9_1pg.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wya_7vo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wyf_ilp.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wyx_cu8.sdf 61: /<>/test/files/../pdb_ligands_sdf/5wyz_7vf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x0r_4wh.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x1v_7xx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x1w_7y0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x21_pum.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x24_lsn.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x2x_4lm.sdf 179: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) 179: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) 179: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) 179: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) 179: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) 179: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) 179: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) 179: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) 179: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) 179: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) 179: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) 179: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) 179: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) 179: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) 179: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) 179: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) 179: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) 179: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) 179: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) 179: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) 179: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5x2z_3lm.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x30_7xf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x4m_7zf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x4n_7zl.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x4p_7zo.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x4q_7z6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x5q_d16.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x67_7z9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x69_7zc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x72_p59.sdf 179: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) 179: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) 179: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) 179: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) 179: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) 179: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) 179: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) 179: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) 179: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) 179: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) 179: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) 179: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) 179: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) 179: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) 179: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) 179: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) 179: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) 179: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) 179: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) 179: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) 179: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) 179: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) 179: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) 179: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) 179: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5x72_p69.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x74_jay.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x7d_8vs.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x7e_7zu.sdf 179: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) 179: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) 179: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) 179: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) 179: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) 179: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) 179: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) 179: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) 179: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) 179: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) 179: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) 179: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) 179: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) 179: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) 179: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) 179: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) 179: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) 179: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) 179: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) 179: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) 179: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) 179: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) 179: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) 179: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) 179: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) 179: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) 179: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) 179: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) 179: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) 179: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) 179: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) 179: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) 61: /<>/test/files/../pdb_ligands_sdf/5x7z_bha.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x8g_s0n.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x8i_sqz.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x8q_82r.sdf 179: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) 179: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) 179: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) 179: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) 179: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) 179: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) 179: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 15.230, -4.611, 1.878) ( 15.245, -4.609, 1.844) ( 0.09, 0.04, 1.78) 179: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) 179: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) 179: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) 179: torsion ( 0.654, -0.156, -1.664) ( 0.654, -0.156, -1.664) ( 0.00, 0.00, 0.01) 179: oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) 179: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) 179: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) 179: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) 179: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) 179: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) 179: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) 179: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) 179: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) 179: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) 179: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) 179: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) 179: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) 179: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/5x8s_6q5.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x8x_82o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x93_k87.sdf 61: /<>/test/files/../pdb_ligands_sdf/5x9o_80r.sdf 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) 179: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) 179: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) 179: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) 179: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) 179: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) 179: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) 179: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) 179: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) 179: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) 179: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) 179: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) 179: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) 179: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) 179: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) 179: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) 179: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) 179: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) 179: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) 179: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) 179: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) 179: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) 179: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) 61: /<>/test/files/../pdb_ligands_sdf/5x9p_80l.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xaf_84f.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xdt_zi7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xdu_zi6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xe1_iuu.sdf 179: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) 179: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) 179: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) 179: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) 179: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) 179: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 36 # gradients 61: /<>/test/files/../pdb_ligands_sdf/5xgn_85x.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xhc_87u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xhk_ldr.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xi7_po7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xkm_87r.sdf 178/229 Test #179: test_ffmmff94_1 .................. Passed 1.48 sec test 180 Start 180: test_ffmmff94_2 180: Test command: /<>/builddir/bin/test_runner "ffmmff94" "2" 180: Working Directory: /<>/builddir/test 180: Environment variables: 180: BABEL_DATADIR=/<>/data 180: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 180: Test timeout computed to be: 1500 61: /<>/test/files/../pdb_ligands_sdf/5xlt_89o.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xlz_89u.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xp7_8c6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xpr_k86.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xqx_8cc.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xr8_8d0.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xra_8d3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xs2_8d6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xt6_pda.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xy1_8h0.sdf 180: # Testing MMFF94 Force Field... 61: /<>/test/files/../pdb_ligands_sdf/5xzb_a9y.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xze_ae7.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xzg_aev.sdf 61: /<>/test/files/../pdb_ligands_sdf/5xzr_8j6.sdf 61: /<>/test/files/../pdb_ligands_sdf/5y2t_8lx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5y3n_8mf.sdf 61: /<>/test/files/../pdb_ligands_sdf/5y3o_8m9.sdf 61: /<>/test/files/../pdb_ligands_sdf/5y5n_8no.sdf 61: /<>/test/files/../pdb_ligands_sdf/5y9l_8r3.sdf 61: /<>/test/files/../pdb_ligands_sdf/5yar_rib.sdf 61: /<>/test/files/../pdb_ligands_sdf/5yas_fac.sdf 61: /<>/test/files/../pdb_ligands_sdf/5yjk_8vx.sdf 61: /<>/test/files/../pdb_ligands_sdf/5yl4_8wr.sdf 61: /<>/test/files/../pdb_ligands_sdf/6aol_vc1.sdf 61: /<>/test/files/../pdb_ligands_sdf/6aom_p33.sdf 61: /<>/test/files/../pdb_ligands_sdf/6aom_vc5.sdf 61: /<>/test/files/../pdb_ligands_sdf/6au3_bwm.sdf 61: /<>/test/files/../pdb_ligands_sdf/6aud_bwy.sdf 61: /<>/test/files/../pdb_ligands_sdf/6axn_btm.sdf 61: /<>/test/files/../pdb_ligands_sdf/6ayw_c2v.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b0z_c81.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b16_c7y.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b4l_cjy.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b4u_cn7.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b4w_cq7.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b8b_czj.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b8j_65c.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b8u_8en.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b96_czv.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b97_czy.sdf 61: /<>/test/files/../pdb_ligands_sdf/6b98_d07.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bab_d0s.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bcz_d7y.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bd5_d7m.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bd6_80k.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bd7_d7j.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bd8_d81.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bdh_dev.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bdi_dej.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bdk_dj1.sdf 180: ok 1 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : cudpas.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 61: /<>/test/files/../pdb_ligands_sdf/6bdm_y83.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bk3_b2s.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bku_dxv.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bn5_dzj.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bnj_wpg.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bns_xgh.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bp0_e1d.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bql_bi9.sdf 61: /<>/test/files/../pdb_ligands_sdf/6brc_e5j.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bru_e5m.sdf 61: /<>/test/files/../pdb_ligands_sdf/6btw_e8d.sdf 61: /<>/test/files/../pdb_ligands_sdf/6bu6_e8v.sdf 61: /<>/test/files/../pdb_ligands_sdf/6cha_pba.sdf 61: /<>/test/files/../pdb_ligands_sdf/6cpa_zaf.sdf 61: /<>/test/files/../pdb_ligands_sdf/6egu_43y.sdf 61: /<>/test/files/../pdb_ligands_sdf/6eim_b6e.sdf 61: /<>/test/files/../pdb_ligands_sdf/6eks_g39.sdf 61: /<>/test/files/../pdb_ligands_sdf/6en5_bj2.sdf 61: /<>/test/files/../pdb_ligands_sdf/6enc_bgw.sdf 61: /<>/test/files/../pdb_ligands_sdf/6end_bgk.sdf 61: /<>/test/files/../pdb_ligands_sdf/6enx_bjw.sdf 61: /<>/test/files/../pdb_ligands_sdf/6eo0_bvt.sdf 180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) 180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) 180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) 180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) 180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) 180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) 180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) 180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) 180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) 180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) 180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) 180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) 180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) 180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) 180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) 180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) 180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) 180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) 180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) 180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) 180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) 180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) 180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) 180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) 180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) 180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) 180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) 180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) 180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) 180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) 180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) 180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) 180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) 180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) 180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) 180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) 180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) 180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) 180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) 180: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 180: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) 180: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) 180: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) 180: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) 180: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) 180: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) 180: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) 180: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) 180: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) 180: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) 180: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) 180: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) 180: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) 180: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) 180: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) 180: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) 180: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) 180: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) 180: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) 180: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) 180: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) 180: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) 180: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) 180: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) 180: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) 180: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) 180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) 180: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) 180: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) 180: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) 180: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) 180: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) 180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 61: /<>/test/files/../pdb_ligands_sdf/6eo9_2oj.sdf 61: /<>/test/files/../pdb_ligands_sdf/6eqp_buw.sdf 61: /<>/test/files/../pdb_ligands_sdf/6eqq_h19.sdf 61: /<>/test/files/../pdb_ligands_sdf/6equ_bve.sdf 61: /<>/test/files/../pdb_ligands_sdf/6esy_tfx.sdf 61: /<>/test/files/../pdb_ligands_sdf/6euv_21g.sdf 180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) 180: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) 180: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) 180: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) 180: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) 180: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) 180: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) 180: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) 180: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) 180: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) 180: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) 180: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) 180: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) 180: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) 180: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) 180: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) 180: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) 180: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) 180: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) 180: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) 180: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) 180: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) 180: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) 180: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) 180: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) 180: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) 180: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) 180: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) 180: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) 180: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) 180: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) 180: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) 180: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) 180: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) 180: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) 180: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) 180: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) 180: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) 180: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 180: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /<>/test/files/../pdb_ligands_sdf/6eux_byb.sdf 61: /<>/test/files/../pdb_ligands_sdf/6eva_4mj.sdf 180: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 180: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 180: ok 2 # gradients 180: ok 3 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fadvub.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 180: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 180: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 180: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) 180: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) 180: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) 180: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 180: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) 180: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) 180: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) 180: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) 180: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) 180: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 180: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) 180: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) 180: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) 180: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) 180: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) 180: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 180: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) 180: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) 180: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) 180: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) 180: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) 180: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 180: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) 180: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) 180: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) 180: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) 180: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) 180: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) 180: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) 180: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 180: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 180: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) 61: /<>/test/files/../pdb_ligands_sdf/6evd_byn.sdf 61: /<>/test/files/../pdb_ligands_sdf/6evf_4lu.sdf 61: /<>/test/files/../pdb_ligands_sdf/6ezq_c7k.sdf 61: /<>/test/files/../pdb_ligands_sdf/6std_ms2.sdf 61: /<>/test/files/../pdb_ligands_sdf/6upj_niu.sdf 61: /<>/test/files/../pdb_ligands_sdf/7cpa_fvf.sdf 61: /<>/test/files/../pdb_ligands_sdf/7enl_2pg.sdf 61: /<>/test/files/../pdb_ligands_sdf/7gch_lpf.sdf 61: /<>/test/files/../pdb_ligands_sdf/7std_crp.sdf 61: /<>/test/files/../pdb_ligands_sdf/7upj_inu.sdf 61: /<>/test/files/../pdb_ligands_sdf/830c_rs1.sdf 61: /<>/test/files/../pdb_ligands_sdf/8a3h_idc.sdf 61: /<>/test/files/../pdb_ligands_sdf/8acn_nic.sdf 61: /<>/test/files/../pdb_ligands_sdf/8cho_p4c.sdf 61: /<>/test/files/../pdb_ligands_sdf/8cpa_agf.sdf 61: /<>/test/files/../pdb_ligands_sdf/8cpp_tcm.sdf 61: /<>/test/files/../pdb_ligands_sdf/8ico_azt.sdf 61: /<>/test/files/../pdb_ligands_sdf/8mht_du.sdf 61: /<>/test/files/../pdb_ligands_sdf/966c_rs2.sdf 61: /<>/test/files/../pdb_ligands_sdf/9rsa_adu.sdf 61: /<>/test/files/../pdb_ligands_sdf/9xim_xls.sdf 179/229 Test #61: test_addh_1 ...................... Passed 18.28 sec test 181 Start 181: test_ffmmff94_3 181: Test command: /<>/builddir/bin/test_runner "ffmmff94" "3" 181: Working Directory: /<>/builddir/test 181: Environment variables: 181: BABEL_DATADIR=/<>/data 181: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 181: Test timeout computed to be: 1500 180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) 180: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) 180: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) 180: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) 180: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) 180: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 180: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) 180: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) 180: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) 180: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) 180: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) 180: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) 180: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) 180: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) 180: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) 180: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) 180: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) 180: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) 180: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) 180: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) 180: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) 180: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) 180: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) 180: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) 180: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) 180: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) 180: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) 180: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) 180: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) 180: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) 180: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) 180: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) 180: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) 180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) 180: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) 180: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) 180: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) 180: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) 180: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) 180: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) 180: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 180: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) 180: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) 180: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 180: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 180: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) 180: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) 180: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 180: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) 180: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) 180: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 180: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 180: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: # Testing MMFF94 Force Field... 180: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 180: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) 180: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) 180: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 180: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 180: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) 180: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) 180: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 180: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 180: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) 180: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) 180: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 180: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 180: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) 180: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) 180: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) 180: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) 180: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) 180: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) 180: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) 180: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) 180: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) 180: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 180: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 180: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) 180: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) 180: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) 180: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) 180: ok 4 # gradients 180: ok 5 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fiybiy.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) 180: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) 180: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) 180: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) 180: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) 180: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) 180: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) 180: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) 180: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 180: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 180: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 180: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 180: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) 180: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) 180: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) 180: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) 180: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) 180: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) 180: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) 180: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) 180: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) 180: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) 180: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) 180: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) 180: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) 180: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) 180: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) 180: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) 180: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) 180: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) 180: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) 180: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) 180: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) 180: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) 180: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) 180: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 180: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) 180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) 180: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) 180: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) 180: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) 180: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) 180: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) 180: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) 180: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) 180: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) 180: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 180: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) 180: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) 180: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) 180: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) 180: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) 180: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) 180: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) 180: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) 180: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) 180: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) 180: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) 180: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) 180: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) 180: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) 180: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) 180: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) 180: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) 180: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) 180: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) 180: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) 180: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) 180: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) 180: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) 180: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) 180: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) 180: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) 180: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) 180: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) 180: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) 180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 180: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 180: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 180: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) 180: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) 180: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) 180: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) 180: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) 180: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) 180: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) 180: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 180: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 180: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 180: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 180: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) 180: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) 180: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 180: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 180: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 180: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 180: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) 180: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) 180: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 180: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 180: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) 180: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) 180: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) 180: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) 180: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) 180: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) 180: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) 180: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) 180: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) 180: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) 180: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 180: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 180: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 180: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 180: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) 180: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) 180: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) 180: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) 180: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) 180: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) 180: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) 180: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) 180: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) 180: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) 180: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) 180: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) 180: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) 180: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) 180: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) 180: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) 180: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) 180: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) 180: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) 180: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) 180: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) 180: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) 180: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) 180: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) 180: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) 180: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) 180: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 180: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 180: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 180: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 180: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) 180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 180: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 180: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 180: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 6 # gradients 180: ok 7 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fizgok.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 180: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 180: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 180: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) 180: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) 180: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) 180: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) 180: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) 180: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 180: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) 180: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) 180: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) 180: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) 180: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) 180: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) 180: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) 180: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 180: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) 180: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) 180: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) 180: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) 180: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) 180: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) 180: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) 180: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 180: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) 180: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) 180: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) 180: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) 180: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) 180: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) 180: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 180: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) 180: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) 180: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) 180: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) 180: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) 180: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) 180: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) 180: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 180: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 180: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 180: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) 180: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 180: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) 180: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 180: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) 180: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) 180: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) 180: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) 180: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) 180: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) 180: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) 180: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 180: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) 180: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) 180: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) 180: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) 180: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) 180: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) 180: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 180: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) 180: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) 180: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) 180: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) 180: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) 180: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) 180: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 180: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) 180: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) 180: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) 180: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) 180: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) 180: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 180: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) 180: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) 180: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) 180: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) 180: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) 180: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) 180: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 180: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 180: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 180: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 180: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) 180: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) 180: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 180: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) 180: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) 180: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) 180: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) 180: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) 180: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 180: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) 180: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) 180: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) 180: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) 180: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) 180: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 180: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) 180: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) 180: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) 180: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) 180: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 180: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 180: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) 180: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) 180: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 180: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) 180: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) 180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) 180: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) 180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) 180: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) 180: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) 180: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) 180: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) 180: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) 180: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) 180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 8 # gradients 180: ok 9 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : semdix.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) 180: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) 180: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) 180: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 180: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) 180: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) 180: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) 180: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) 180: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 180: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) 180: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) 180: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) 180: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) 180: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) 180: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 180: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) 180: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) 180: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) 180: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) 180: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) 180: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 180: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) 180: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) 180: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) 180: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) 180: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) 180: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 180: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) 180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 180: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 180: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) 180: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) 180: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) 180: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 180: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) 180: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) 180: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) 180: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) 180: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) 180: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) 180: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) 180: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) 180: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) 180: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 180: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) 180: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) 180: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) 180: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) 180: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 180: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 180: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) 180: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) 180: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 180: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 180: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 180: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 180: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 180: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) 180: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 180: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) 180: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) 180: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 180: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 180: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) 180: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) 180: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 180: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) 180: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) 180: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 180: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) 180: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) 180: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 180: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 180: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 180: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 180: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) 180: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 180: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) 180: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) 180: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) 180: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) 180: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) 180: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 180: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 180: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) 180: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) 180: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 180: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 180: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) 180: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 181: ok 1 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) 180: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) 180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) 180: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) 180: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 180: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 180: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) 180: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) 180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) 180: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) 180: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 180: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 180: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) 180: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) 180: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 10 # gradients 180: ok 11 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : surdox02.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 180: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 180: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 180: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) 180: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) 180: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) 180: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) 180: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) 180: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 180: 2 ( -0.031, -0.005, -0.000) ( -0.036, 0.000, 0.210) ( 0.02, 0.00, 0.01) 180: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) 180: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) 180: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 180: torsion ( 0.950, 0.026, -1.404) ( 0.950, 0.026, -1.404) ( 0.01, 0.00, 0.03) 180: oop ( 0.109, 0.015, -1.009) ( 0.099, 0.012, -0.800) ( 0.10, 0.00, 20.76) 180: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 3 ( 0.030, -0.079, -0.004) ( -0.460, -0.155, 0.812) ( 1.47, 0.60, 0.36) 180: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 180: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) 180: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) 180: torsion ( -4.285, 0.335, 9.829) ( -4.285, 0.335, 9.829) ( 0.00, 0.00, 0.00) 180: oop ( 3.601, 1.017, -6.100) ( 3.104, 0.933, -5.286) (13.80, 8.25, 13.34) 180: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) 180: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 180: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) 180: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) 180: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 180: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 180: 5 ( 0.011, 0.000, 0.007) ( 0.314, 0.017, -0.395) ( 0.34, 0.00, 0.28) 180: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) 180: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) 180: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) 180: torsion ( 2.685, -0.730, -3.574) ( 2.685, -0.730, -3.574) ( 0.00, 0.00, 0.00) 180: oop ( -2.057, -0.336, 2.792) ( -1.758, -0.320, 2.387) (14.55, 0.54, 14.48) 180: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) 180: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 180: 6 ( -0.032, 0.038, -0.003) ( 0.117, 0.131, -0.383) ( 0.49, 0.35, 0.12) 180: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 180: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 180: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) 181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 181: ok 2 # gradients 181: ok 3 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) 181: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 181: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 181: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 181: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 181: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 181: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 181: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 181: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 181: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 181: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 181: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) 181: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 181: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 181: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 181: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 181: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) 181: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 181: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 181: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 181: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) 181: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 181: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 181: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 181: ok 4 # gradients 181: ok 5 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) 181: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 181: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 181: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 181: torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 181: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 181: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 181: 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) 181: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 181: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 181: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 181: torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) 181: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 181: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 181: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 181: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 181: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 181: 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) 181: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 181: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 181: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 181: torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) 181: oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) 181: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) 181: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 181: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 181: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) 181: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 181: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 181: 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) 181: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 181: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 181: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) 181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 181: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 181: 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) 181: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 181: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 181: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 181: torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) 181: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 181: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) 181: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 181: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 181: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 6 # gradients 181: ok 7 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) 181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) 181: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 181: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 181: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 181: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 181: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 181: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 181: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 181: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) 181: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 181: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 181: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 181: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 181: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 181: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) 181: ok 8 # gradients 181: ok 9 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: torsion ( 0.960, 0.517, -5.145) ( 0.960, 0.517, -5.145) ( 0.00, 0.00, 0.00) 180: oop ( -1.271, -0.767, 3.004) ( -1.123, -0.679, 2.624) (11.64, 6.80, 12.66) 180: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) 180: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 180: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) 180: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 180: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 180: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 180: 8 ( -0.030, 0.041, -0.031) ( -0.521, 0.105, 0.787) ( 1.48, 0.26, 2.57) 180: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) 180: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) 180: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) 180: torsion ( -4.280, -0.668, 9.814) ( -4.280, -0.668, 9.814) ( 0.00, 0.00, 0.00) 180: oop ( 3.611, -0.800, -6.126) ( 3.114, -0.745, -5.311) (13.78, 4.38, 13.32) 180: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) 180: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 180: 9 ( 0.044, -0.007, 0.032) ( 0.346, -0.007, -0.371) ( 1.32, 0.00, 1.28) 180: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) 180: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) 180: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) 180: torsion ( 2.677, 0.863, -3.551) ( 2.677, 0.863, -3.551) ( 0.00, 0.00, 0.00) 180: oop ( -2.060, 0.232, 2.800) ( -1.761, 0.231, 2.396) (14.53, 0.03, 14.45) 180: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) 180: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 180: 10 ( -0.012, -0.017, -0.002) ( 0.139, -0.089, -0.384) ( 0.17, 0.12, 0.07) 180: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) 180: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) 180: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) 180: torsion ( 0.965, -0.356, -5.158) ( 0.965, -0.356, -5.158) ( 0.00, 0.00, 0.00) 180: oop ( -1.278, 0.666, 3.025) ( -1.130, 0.590, 2.642) (11.64, 5.06, 12.65) 180: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) 180: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) 180: ok 12 # gradients 180: ok 13 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : valwou.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 180: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 180: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 180: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) 180: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) 180: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) 180: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) 180: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) 180: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) 180: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) 180: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) 180: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) 180: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 180: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) 180: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) 180: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) 180: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) 180: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) 180: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) 180: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) 180: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) 180: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) 180: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) 180: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) 180: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) 180: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) 180: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) 180: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) 180: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) 180: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) 180: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 180: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) 180: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 180: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 180: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) 180: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) 180: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 180: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) 180: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) 180: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) 180: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) 180: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 180: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) 180: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) 180: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) 180: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) 180: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) 180: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 180: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) 180: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) 180: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) 180: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) 180: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) 180: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) 180: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) 180: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) 180: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) 180: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) 180: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) 180: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) 180: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) 180: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) 180: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) 180: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 180: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 180: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 181: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 181: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 181: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 181: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 181: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 181: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 181: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 181: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 181: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 181: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 181: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 181: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 181: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 181: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 181: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 181: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 181: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 181: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 181: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 181: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 181: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 181: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 10 # gradients 181: ok 11 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) 180: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) 180: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) 180: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) 180: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) 180: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) 180: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) 180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) 180: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) 180: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) 180: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) 180: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) 180: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) 180: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) 180: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) 180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) 180: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) 180: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) 180: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) 180: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) 180: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) 180: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) 180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 181: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 181: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 181: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 181: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 181: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 181: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 181: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 181: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 181: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 181: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 181: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) 180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) 180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) 180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) 180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) 180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) 180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) 180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) 180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) 180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) 180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) 180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) 180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) 180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) 180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) 180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) 180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) 180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) 180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) 181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 181: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 181: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 181: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) 180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) 180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) 180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) 180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) 180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) 180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) 180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) 180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) 180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) 180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) 180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) 180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) 180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) 180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 12 # gradients 181: ok 13 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) 180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) 180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) 180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) 180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) 180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) 180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) 180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) 180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 14 # gradients 180: ok 15 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : vuwxug.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) 180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) 180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) 180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) 180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) 180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) 180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) 180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) 180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) 180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) 180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) 180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) 180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) 180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) 180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) 180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) 180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) 180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) 180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) 180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) 180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) 180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) 180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) 180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) 180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) 180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) 180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) 180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) 180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) 180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) 180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) 180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) 180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) 180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) 180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) 180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) 180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) 180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) 180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) 180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) 180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) 180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) 180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) 180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) 180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) 180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) 180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) 180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) 180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) 180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) 180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) 180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) 180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) 180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) 180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) 180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) 180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) 180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) 180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) 180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) 180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) 180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) 180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) 180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) 180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) 180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) 180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) 180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) 180: ok 16 # gradients 181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 181: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 181: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 181: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 181: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 181: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 181: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) 181: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 181: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 181: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 181: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 181: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 181: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 181: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 181: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) 181: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 181: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 181: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 181: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 181: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 181: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 181: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 181: 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) 181: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 181: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 181: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 181: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 181: oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) 181: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 181: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 181: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) 181: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 181: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 181: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 181: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 181: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 181: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 181: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 181: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) 181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 180/229 Test #180: test_ffmmff94_2 .................. Passed 0.64 sec test 182 Start 182: test_ffmmff94_4 182: Test command: /<>/builddir/bin/test_runner "ffmmff94" "4" 182: Working Directory: /<>/builddir/test 182: Environment variables: 182: BABEL_DATADIR=/<>/data 182: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 182: Test timeout computed to be: 1500 182: # Testing MMFF94 Force Field... 181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 181: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 181: 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) 181: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 181: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 181: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 181: torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) 181: oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) 181: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 181: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 181: 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) 181: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 181: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 181: torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) 181: oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) 181: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 181: 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) 181: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 181: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 181: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 181: torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) 181: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 181: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 181: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 181: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) 181: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 181: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 181: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 181: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 181: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 181: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 181: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) 181: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 181: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 181: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 181: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 181: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) 181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 181: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 181: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 181: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 181: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 181: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) 181: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 181: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 181: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 181: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 181: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 181: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 181: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 181: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) 181: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 181: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 181: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 181: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 181: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 181: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 181: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 181: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) 181: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 181: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 181: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 181: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 181: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 181: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 181: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 181: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) 181: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 181: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 181: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 181: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 181: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 181: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 181: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 181: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) 181: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 181: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) 181: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 181: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 181: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 181: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 181: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 181: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 181: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 181: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) 181: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 181: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 181: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 181: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 181: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 181: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 181: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 181: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) 181: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 181: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 181: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 181: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 181: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 181: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 181: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 181: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) 181: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 181: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 181: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 181: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 181: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 181: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 181: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 181: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) 181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) 181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) 181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) 181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) 181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 181: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 181: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) 181: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 181: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 181: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 181: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 181: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 181: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 181: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 181: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) 181: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 181: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 181: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 181: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 181: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 181: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) 181: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 181: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 181: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 181: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 181: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 181: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 181: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 181: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) 181: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 181: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 181: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 181: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 181: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 181: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 181: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 181: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) 181: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 181: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 181: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 181: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 181: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) 181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) 181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) 181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) 181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) 181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) 181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) 181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) 181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 182: ok 1 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : cudpas.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 181: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) 181: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 181: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 181: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 181: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 181: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 181: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 181: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 181: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 181: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 181: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) 181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 181: ok 14 # gradients 181: ok 15 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) 181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) 181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) 181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) 181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) 181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) 181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) 181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) 181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) 181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) 181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) 181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) 181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) 181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) 181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) 181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) 181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 181: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) 181: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 181: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) 181: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) 181: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) 181: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) 181: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) 181: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) 181: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) 181: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) 181: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) 181: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) 181: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) 181: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) 181: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) 181: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) 181: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) 181: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) 181: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) 181: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) 181: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) 181: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) 181: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) 182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) 182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) 182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) 182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) 182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) 182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) 182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) 182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) 182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) 182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) 182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) 182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) 182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) 182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) 182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) 182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) 182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) 182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) 182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) 182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) 182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) 182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) 182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) 182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) 182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) 182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) 182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) 182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) 182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) 182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) 182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) 182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) 182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) 182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) 182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) 182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) 182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) 182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) 182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) 182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) 182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) 182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) 182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) 182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) 182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) 182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) 182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) 182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) 182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) 182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) 182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) 182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) 182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) 182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) 182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) 182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) 182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) 182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) 182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) 182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) 182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) 182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) 182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) 182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) 182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) 182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) 182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) 182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) 182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) 182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) 182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) 182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) 182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) 182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) 182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) 182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) 182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) 182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) 182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) 182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) 182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) 182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) 182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) 182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) 182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) 182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) 182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) 182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) 182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) 182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) 182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) 182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) 182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) 182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) 182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) 182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) 182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) 182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) 182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) 182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) 182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) 182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) 182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) 182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) 182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) 182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) 182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) 182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) 182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) 182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 182: ok 2 # gradients 182: ok 3 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fadvub.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) 182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) 182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) 182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) 182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) 182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) 182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) 182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) 182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) 182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) 182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) 182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) 182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) 182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) 182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) 182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) 182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) 182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) 182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) 182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) 182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) 182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) 182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) 182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) 182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) 182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) 182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) 182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) 182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) 182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) 182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) 182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) 182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) 182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) 182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) 182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) 182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) 182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) 182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) 182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) 182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) 182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) 182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) 182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) 182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) 182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) 182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) 182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) 182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) 182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) 182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) 182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) 182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) 182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) 182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) 182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) 182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) 182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) 182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) 182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) 182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) 182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) 182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) 182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) 182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) 182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) 182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) 182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) 182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) 182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) 182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) 182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) 182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) 182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) 182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) 182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) 182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) 182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) 182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) 182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) 182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) 182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) 182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) 182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) 182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) 182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) 182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 181: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) 181: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) 181: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) 181: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 16 # gradients 181: ok 17 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) 182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) 182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) 182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) 182: ok 4 # gradients 182: ok 5 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fiybiy.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) 182: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) 182: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) 182: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) 182: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) 182: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) 182: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) 182: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) 182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) 182: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) 182: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) 182: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) 182: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) 182: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) 182: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) 182: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) 182: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) 182: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) 182: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) 182: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) 182: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) 182: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) 182: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) 182: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) 182: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) 182: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) 182: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) 182: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) 182: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) 182: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) 182: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) 182: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 182: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) 182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 181: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 181: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 181: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 181: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) 181: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) 181: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) 181: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) 181: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 181: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 181: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 181: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) 181: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 181: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) 181: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) 182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) 182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) 182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) 182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) 182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) 182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) 182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) 182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) 182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) 182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) 182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) 182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) 182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) 182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) 182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) 182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) 182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) 182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) 182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) 182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) 182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) 182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) 182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) 182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) 182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) 182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) 182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) 182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) 182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) 182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) 182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) 182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) 182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) 182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) 182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) 182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) 182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) 182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) 182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) 182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) 182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) 182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) 182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) 182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) 182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) 182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) 182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) 182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) 182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) 182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) 182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) 182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) 182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) 182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) 182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) 182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) 182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) 182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) 182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 181: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 181: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 181: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 181: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 181: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 181: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) 181: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 181: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 181: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) 181: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 181: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 181: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) 181: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 181: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 181: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) 182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) 182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) 182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) 182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) 182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) 182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) 182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) 182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) 182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) 182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) 182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) 182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) 182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) 182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) 182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) 182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) 182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) 182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) 182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) 182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) 182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) 182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) 182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) 182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) 182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) 182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) 181: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 181: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 181: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 181: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 181: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 181: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 181: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) 181: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 181: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 181: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 181: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 181: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 181: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) 181: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 181: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) 181: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) 181: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 181: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 6 # gradients 182: ok 7 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fizgok.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) 182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) 182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) 182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) 182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) 182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) 182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) 182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) 182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) 182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) 182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) 182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) 182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) 182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) 182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) 182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) 182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) 182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) 182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) 182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) 182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) 182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) 182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) 182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) 182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) 182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) 182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) 182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) 182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) 182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) 182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) 182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) 182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) 182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) 182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) 182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) 182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) 182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) 182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) 182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) 182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) 182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) 182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) 182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) 182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) 182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) 182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) 182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) 182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) 182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) 182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) 182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) 182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) 182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) 182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) 182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) 182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) 182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) 182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) 182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) 182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) 182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) 182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) 182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) 182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) 182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) 182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 181: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) 181: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 181: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) 181: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 181: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) 181: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 181: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 181: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) 181: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 181: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 181: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 181: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) 181: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 181: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 181: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 181: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) 182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) 182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) 182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) 182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) 182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) 182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) 182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) 182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) 182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) 182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) 182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) 182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) 182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) 182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) 182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) 182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) 182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) 182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) 182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) 182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 181: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 181: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) 181: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 181: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) 181: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 181: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) 181: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 181: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 181: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 181: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 181: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 181: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) 181: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 181: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) 181: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) 182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) 182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) 182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) 182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) 182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) 182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) 182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) 182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) 182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 8 # gradients 182: ok 9 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : semdix.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) 182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) 182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) 182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) 182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) 182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) 182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) 182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) 182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) 182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) 182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) 182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) 182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) 182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) 182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) 182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) 182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) 182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) 182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) 182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) 182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) 182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) 182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) 182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) 182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) 182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) 182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) 182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) 182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) 182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) 182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) 182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) 182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) 182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) 182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) 182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) 182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) 182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) 182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) 182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) 182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) 182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) 182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) 182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) 182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) 182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) 182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) 182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) 182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) 182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) 182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) 182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) 181: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 181: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 181: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) 181: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 181: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 181: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 181: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 181: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 181: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) 181: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) 181: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 181: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) 181: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 181: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) 181: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 181: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) 182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) 182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) 182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) 182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) 182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) 182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) 182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) 182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) 182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) 182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) 182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) 182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) 182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) 182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) 182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) 182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) 182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) 182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) 182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) 182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 10 # gradients 182: ok 11 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : surdox02.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) 182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) 182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) 182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) 182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) 182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) 182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) 182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) 182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) 182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) 182: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) 182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) 182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) 182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) 182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) 182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) 182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) 182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) 182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) 182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) 182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) 182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) 182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) 182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) 182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) 182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) 182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) 182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) 182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) 182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) 182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) 182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) 182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) 182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) 182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) 182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) 182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) 182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) 182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) 182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) 182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) 182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) 182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) 182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) 182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) 182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) 182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) 182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) 182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) 182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) 182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) 182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) 182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) 182: ok 12 # gradients 182: ok 13 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : valwou.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) 182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) 182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) 182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) 182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) 182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) 182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) 182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) 182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) 182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) 182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) 182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) 182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) 182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) 182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) 182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) 182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) 182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) 182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) 182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) 182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) 182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) 182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) 182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) 182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) 182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) 182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) 182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) 182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) 182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) 182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) 182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) 182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) 182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) 182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) 182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) 182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) 182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) 182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) 182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) 182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) 182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) 182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) 182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) 182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) 182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) 182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) 182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) 182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) 182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) 182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) 182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) 182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) 182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) 182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) 182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) 182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) 182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) 182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) 182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) 182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) 182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) 182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) 182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) 182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) 182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) 182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) 182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) 182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) 182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) 182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) 182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) 182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) 182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) 182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) 182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) 182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) 182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) 182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) 182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) 182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) 182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) 182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) 182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) 182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) 182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) 182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) 182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) 182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) 182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) 182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) 182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) 182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) 182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) 182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) 182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) 182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) 182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) 182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) 182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) 182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) 182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) 182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) 182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) 182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) 182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) 182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) 182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) 182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) 182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) 182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) 182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) 182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) 182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) 182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) 182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) 182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 14 # gradients 182: ok 15 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : vuwxug.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) 182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) 182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) 182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) 182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) 182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) 182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) 182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) 182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) 182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) 182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) 182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) 182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) 182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) 182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) 182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) 182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) 182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) 182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) 182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) 182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) 182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) 182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) 182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) 182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) 182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) 182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) 182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) 182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) 182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) 182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) 182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) 182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) 182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) 182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) 182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) 182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) 182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) 182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) 182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) 182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) 182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) 182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) 182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) 182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) 182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) 182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) 182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) 182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) 182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) 182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) 182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) 182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) 182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) 182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) 182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) 182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) 182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) 182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) 182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) 182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) 182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) 182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) 182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) 182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) 182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) 182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) 182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) 182: ok 16 # gradients 181/229 Test #182: test_ffmmff94_4 .................. Passed 0.58 sec test 183 Start 183: test_ffmmff94_5 183: Test command: /<>/builddir/bin/test_runner "ffmmff94" "5" 183: Working Directory: /<>/builddir/test 183: Environment variables: 183: BABEL_DATADIR=/<>/data 183: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 183: Test timeout computed to be: 1500 183: # Testing MMFF94 Force Field... 183: ok 1 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) 183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) 183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) 183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) 183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) 183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) 183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) 183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) 183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) 183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) 183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) 183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) 183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) 183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) 183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) 183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) 183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) 183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) 183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) 183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) 183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) 183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) 183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) 183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) 183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) 183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) 183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) 183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) 183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) 183: ok 2 # gradients 183: ok 3 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) 183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) 183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) 183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) 183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) 183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) 183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) 183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) 183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) 183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) 183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) 183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) 183: ok 4 # gradients 183: ok 5 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) 183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) 183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) 183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) 183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) 183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) 183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) 183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) 183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) 183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) 183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) 183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) 183: 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) 183: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 183: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 183: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) 183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) 183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) 183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) 183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) 183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 6 # gradients 183: ok 7 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) 183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 183: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 183: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 183: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 183: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 183: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 183: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 183: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 181: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 181: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 181: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 181: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 181: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 181: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 181: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 181: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 181: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 181: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 181: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) 181: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 181: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 181: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 181: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 181: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 181: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 181: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 181: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 181: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 181: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 181: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) 183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) 183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) 183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) 183: ok 8 # gradients 183: ok 9 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 183: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 183: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 183: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 183: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 183: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 183: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 183: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 183: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 183: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 183: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 183: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 10 # gradients 183: ok 11 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 181: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) 181: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 181: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 181: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) 181: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 181: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) 181: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) 181: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) 181: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) 181: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) 181: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) 181: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) 181: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) 181: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) 181: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) 181: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) 181: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) 181: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 181: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) 181: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 181: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) 181: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 181: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) 181: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) 181: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 181: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 181: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 181: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 181: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) 181: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) 181: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 181: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 181: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) 181: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 181: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) 181: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) 181: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) 181: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) 181: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 181: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) 181: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 181: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) 181: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) 181: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) 181: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) 181: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) 181: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) 181: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) 181: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) 181: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) 181: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) 181: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) 181: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) 181: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) 181: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 181: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) 181: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) 181: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) 181: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) 181: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) 181: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) 181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) 181: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) 181: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) 181: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) 181: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) 181: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) 181: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) 181: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) 181: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) 181: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) 181: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) 181: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) 181: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) 181: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) 181: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) 181: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) 181: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 18 # gradients 181: ok 19 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) 181: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) 181: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) 181: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) 181: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) 181: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) 181: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) 181: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 181: 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) 181: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) 181: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) 181: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) 181: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) 181: oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) 181: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) 181: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 181: 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) 181: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) 181: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) 181: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) 181: torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) 181: oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) 181: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) 181: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 181: 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) 181: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) 181: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) 181: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) 181: torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) 181: oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) 181: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) 181: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 181: 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) 181: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) 181: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) 181: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) 181: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) 181: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 181: 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) 181: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) 181: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) 181: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) 181: torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) 181: oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) 181: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) 181: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 181: 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) 181: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) 181: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) 181: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) 181: torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) 181: oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) 181: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) 181: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 181: 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) 181: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) 181: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) 181: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) 181: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) 181: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 181: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) 181: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) 181: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) 181: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) 181: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) 181: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) 181: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) 181: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 181: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) 181: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) 181: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) 181: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) 181: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) 181: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) 181: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 181: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) 181: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) 181: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) 181: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) 181: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) 181: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) 181: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 181: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) 181: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) 181: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) 181: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) 181: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) 181: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) 181: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) 181: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 181: 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) 181: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) 181: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) 181: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) 181: torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) 181: oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) 181: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) 181: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) 181: 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) 181: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) 181: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) 181: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) 181: torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) 181: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) 181: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) 181: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) 181: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) 181: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) 181: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) 181: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) 181: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) 181: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) 181: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) 181: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) 181: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) 181: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) 181: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) 181: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) 181: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) 181: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) 181: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) 181: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) 181: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) 181: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) 181: torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) 181: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) 181: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) 181: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) 181: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) 181: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) 181: torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) 181: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) 181: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) 181: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) 181: torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) 181: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) 181: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) 181: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) 181: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) 181: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) 181: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) 181: torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 20 # gradients 181: ok 21 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) 181: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) 181: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) 181: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) 181: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) 181: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 181: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) 181: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) 181: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) 181: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) 181: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) 181: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) 181: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) 181: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) 181: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) 181: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) 181: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) 181: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) 181: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) 181: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) 181: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 181: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) 181: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) 181: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) 181: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) 181: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) 181: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) 181: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) 181: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 181: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) 181: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) 181: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) 181: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) 183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 181: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) 181: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) 181: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) 181: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 181: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) 181: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) 181: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) 181: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) 181: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) 181: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) 181: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) 181: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 181: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) 181: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) 181: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) 181: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) 181: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) 181: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) 181: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) 181: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) 181: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) 181: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) 181: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) 181: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) 181: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) 181: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) 181: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) 181: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) 181: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) 181: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) 181: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) 181: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) 181: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) 181: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) 181: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) 181: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) 181: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) 181: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) 181: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) 181: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) 181: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) 181: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) 181: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) 181: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) 181: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) 181: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) 181: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) 181: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) 181: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) 181: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) 181: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) 181: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) 181: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 12 # gradients 183: ok 13 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) 183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) 183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) 183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) 183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) 183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) 183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) 183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) 183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) 183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) 183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) 183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) 183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) 183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) 183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) 183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) 183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) 183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) 183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) 183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) 183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) 183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) 183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) 183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) 183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) 183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) 183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) 183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) 183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) 183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) 183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) 183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) 183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) 183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) 183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) 183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) 183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) 183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) 183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) 183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) 183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) 183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) 183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) 183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) 183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) 183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) 183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) 183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) 183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) 183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) 183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) 183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 181: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) 181: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) 181: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) 181: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) 181: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) 181: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) 181: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) 181: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) 181: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) 181: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) 181: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) 181: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) 181: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) 181: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) 181: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) 181: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) 181: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) 181: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) 181: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) 181: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) 181: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) 181: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) 183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) 183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) 183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) 183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) 183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) 183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) 183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) 183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) 183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) 183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) 183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) 183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) 183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) 183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) 183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) 183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) 183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) 183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) 183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) 183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) 183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 181: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) 181: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) 181: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) 181: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) 181: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) 181: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) 181: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) 181: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) 181: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) 181: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) 181: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) 181: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) 181: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) 181: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) 181: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) 181: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) 181: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) 181: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 181: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) 181: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) 181: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) 181: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) 181: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) 181: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) 181: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) 181: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) 181: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) 183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) 183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) 183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) 183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) 183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) 183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) 183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) 183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) 183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) 183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) 183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) 183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) 183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) 183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 181: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 181: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) 181: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) 181: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) 181: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) 181: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) 181: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) 181: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) 181: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) 181: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) 181: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) 181: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) 181: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) 181: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) 181: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) 181: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) 181: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) 181: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) 181: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) 181: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) 181: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) 181: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) 181: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) 181: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) 181: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) 181: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) 181: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) 181: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) 181: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) 181: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) 181: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) 181: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) 181: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) 181: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) 181: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) 181: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) 181: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) 181: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) 181: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) 181: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) 181: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) 181: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) 181: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) 181: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) 181: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) 181: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) 181: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 181: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) 181: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) 181: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) 181: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) 181: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) 181: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) 181: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) 181: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) 181: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) 181: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) 181: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) 181: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) 181: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) 181: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) 181: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) 181: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) 181: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) 181: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) 181: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) 181: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) 181: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) 181: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) 181: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) 181: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) 181: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) 181: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) 181: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) 181: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) 181: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) 181: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) 181: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) 181: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) 181: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) 181: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) 181: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) 181: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) 181: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) 181: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) 181: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) 181: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) 181: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) 181: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) 181: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) 181: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) 181: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) 181: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) 181: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) 181: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) 181: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) 181: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) 181: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) 181: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) 181: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) 181: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) 181: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) 181: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) 181: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) 181: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) 181: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) 181: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) 181: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) 181: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) 181: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) 181: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) 181: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) 181: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) 181: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) 181: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) 181: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) 181: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) 181: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) 181: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) 181: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) 181: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) 181: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) 181: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) 181: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) 181: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) 181: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) 181: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) 181: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) 181: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) 181: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) 181: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) 181: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) 181: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) 181: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) 181: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) 181: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) 181: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) 181: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) 181: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) 181: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) 181: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) 181: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) 181: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) 181: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) 181: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) 181: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) 181: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) 181: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) 181: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) 181: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) 181: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) 181: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) 181: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) 181: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) 181: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) 181: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) 181: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) 181: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) 181: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) 181: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) 181: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) 181: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) 181: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) 181: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) 181: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) 181: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) 181: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) 181: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) 181: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) 181: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) 181: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) 181: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) 181: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) 181: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) 181: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) 181: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) 181: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) 181: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) 183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) 183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) 183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) 181: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) 181: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) 181: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) 181: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) 181: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) 181: ok 22 # gradients 181: ok 23 # energy 181: ---------------------------------------------------------------------------------------- 183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) 181: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) 181: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) 181: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) 181: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) 181: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) 181: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) 181: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) 181: 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) 181: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) 181: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) 181: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) 181: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) 181: oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) 181: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) 181: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 181: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) 181: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) 181: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) 181: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) 181: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) 181: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) 181: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) 181: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) 181: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) 181: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) 181: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) 181: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) 181: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) 181: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) 181: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) 181: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) 181: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) 181: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) 181: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) 181: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) 181: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) 181: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) 181: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) 181: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) 181: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) 181: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) 181: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) 181: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) 181: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) 181: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) 181: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) 181: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) 181: 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89) 181: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) 181: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) 181: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) 181: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) 181: oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45) 181: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) 181: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) 181: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) 181: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) 181: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) 181: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) 181: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) 181: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) 181: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) 181: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) 181: 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19) 181: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) 181: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) 181: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) 181: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) 181: oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) 181: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) 181: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) 181: 10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44) 181: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) 181: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) 181: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) 181: torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04) 181: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) 181: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) 181: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) 181: 11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17) 181: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) 181: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) 181: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) 181: torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) 181: oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) 181: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) 181: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 181: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) 181: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) 181: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) 181: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) 181: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) 181: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) 181: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) 181: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) 181: 13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33) 181: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) 181: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) 181: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) 181: torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06) 181: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) 181: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) 181: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) 181: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) 181: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) 181: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) 181: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) 181: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) 181: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) 181: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) 181: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) 181: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) 181: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) 181: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) 181: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) 181: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) 181: 16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40) 181: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) 181: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) 181: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) 181: torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) 181: oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) 181: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) 181: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) 181: 17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53) 181: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) 181: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) 181: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) 181: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) 181: oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) 181: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) 181: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 181: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) 181: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) 181: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) 181: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) 181: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) 181: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) 181: 19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38) 181: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) 181: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) 181: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) 181: torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) 181: oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) 181: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) 181: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) 181: 20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28) 181: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) 181: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) 181: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) 181: torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) 181: oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) 181: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) 181: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) 181: 21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01) 181: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) 181: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) 181: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) 181: torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) 181: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) 181: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) 181: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) 181: torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) 181: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) 181: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) 181: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) 181: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) 181: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) 181: 24 ( 0.041, 0.038, -0.066) ( 0.041, 0.040, -0.065) ( 0.00, 0.01, 0.01) 181: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) 181: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) 181: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) 181: torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) 181: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) 181: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) 181: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) 181: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) 181: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) 181: 26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) 181: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) 181: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) 181: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) 181: torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) 181: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) 181: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) 181: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) 181: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) 181: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) 181: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) 181: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) 181: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) 181: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) 181: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) 181: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) 181: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) 181: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) 181: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) 181: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) 181: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) 181: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) 181: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) 181: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) 181: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) 181: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) 181: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) 181: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) 181: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) 181: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) 181: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) 181: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) 181: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) 181: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) 181: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) 181: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) 181: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) 181: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) 181: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) 181: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) 181: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) 181: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) 181: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) 181: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) 181: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) 181: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) 181: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) 181: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) 181: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) 181: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) 181: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) 181: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) 181: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) 181: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) 181: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) 181: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) 181: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) 181: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) 181: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) 181: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) 181: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) 181: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) 181: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) 181: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) 181: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) 181: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) 181: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) 181: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) 181: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) 181: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) 181: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) 181: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 181: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) 181: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) 181: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) 181: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) 181: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) 181: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) 181: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) 181: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) 181: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) 181: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) 181: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) 181: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) 181: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) 181: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) 181: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) 181: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) 181: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) 181: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) 181: ok 24 # gradients 181: ok 25 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) 181: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) 181: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) 181: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) 181: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) 181: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) 181: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) 181: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 181: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) 181: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) 181: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) 181: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) 181: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) 181: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) 181: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) 181: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 181: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) 181: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) 181: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) 181: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) 181: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) 181: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) 181: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) 181: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 181: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) 181: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) 181: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) 181: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) 181: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) 181: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) 181: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) 181: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 181: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) 181: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) 181: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) 181: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) 181: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) 181: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) 181: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) 181: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 181: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) 181: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) 181: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) 181: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) 181: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) 181: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) 181: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) 181: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 181: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) 181: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) 181: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) 181: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) 181: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) 181: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 181: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) 181: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) 181: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) 181: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) 181: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) 181: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) 181: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) 181: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) 181: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) 181: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) 181: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) 181: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) 181: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) 181: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 181: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) 181: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) 181: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) 181: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) 181: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) 181: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) 181: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) 181: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 181: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) 181: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) 181: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) 181: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) 181: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) 181: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) 181: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) 181: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) 181: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) 181: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) 181: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) 181: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) 181: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) 181: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) 181: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) 181: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) 181: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) 181: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) 181: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) 181: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) 181: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) 181: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 181: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) 181: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) 181: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) 181: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) 181: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) 181: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 181: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) 181: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) 181: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) 181: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) 181: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) 181: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) 181: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) 181: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 181: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) 181: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) 181: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) 181: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) 181: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) 181: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) 181: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) 181: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 181: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) 181: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) 181: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) 181: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) 181: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) 181: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) 181: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) 181: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 181: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) 181: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) 181: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) 181: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) 181: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) 181: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) 181: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) 181: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) 181: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) 181: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) 181: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 181: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) 181: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) 181: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) 181: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) 181: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) 181: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) 181: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 181: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) 181: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) 181: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) 181: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) 181: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) 181: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) 181: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) 181: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 181: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) 181: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) 181: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) 181: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) 181: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) 181: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) 181: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) 181: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 181: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) 181: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) 181: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) 181: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) 181: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) 181: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) 181: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) 181: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 181: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) 181: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) 181: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) 181: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) 181: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) 181: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) 181: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 181: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) 181: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) 181: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) 181: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) 181: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) 181: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 181: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 181: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) 181: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) 181: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) 181: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) 181: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) 181: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) 181: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 181: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) 181: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) 181: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) 181: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) 181: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) 181: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 181: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) 181: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) 181: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) 181: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) 181: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) 181: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 181: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) 181: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) 181: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) 181: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) 181: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) 181: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) 181: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) 181: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 181: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) 181: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) 181: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) 181: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) 181: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) 181: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) 181: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) 181: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 181: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) 181: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) 181: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) 181: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 181: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) 181: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 181: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) 181: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) 181: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) 181: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) 181: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) 181: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) 181: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) 181: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) 181: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) 181: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) 181: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) 181: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 26 # gradients 181: ok 27 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) 183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) 183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) 183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) 183: ok 14 # gradients 183: ok 15 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) 183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) 183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) 183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) 183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) 183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) 183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) 183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) 183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) 183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) 183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) 183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) 183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) 183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) 183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) 183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) 183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) 183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) 183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) 183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) 183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) 183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) 183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) 183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) 183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) 183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) 183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) 183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) 183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) 183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) 183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) 183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) 183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) 183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) 183: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) 183: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) 183: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) 183: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) 183: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) 183: electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) 183: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) 183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) 183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) 183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) 183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) 183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) 183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) 183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) 183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) 183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) 183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) 183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) 183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) 183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) 183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) 183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) 183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) 183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 16 # gradients 183: ok 17 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 183: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 183: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) 183: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) 183: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) 183: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) 183: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 183: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 183: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 183: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 183: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) 183: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 183: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 183: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 183: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) 183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 183: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 183: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 183: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 183: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 183: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 183: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 183: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 183: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) 183: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 183: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 183: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 183: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 183: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) 183: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 183: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 183: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 183: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) 183: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 183: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 183: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 183: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 183: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 183: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 183: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 183: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 183: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 183: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 183: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 183: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) 183: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 183: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 183: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 183: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 183: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 183: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) 183: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 183: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) 183: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) 183: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 183: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 183: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 183: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) 183: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 183: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 183: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 183: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) 183: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 183: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) 183: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 183: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 183: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) 183: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 183: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 183: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 183: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 183: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 183: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) 183: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 183: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 183: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 183: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 183: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 183: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 183: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) 183: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 183: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 183: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) 183: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 183: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) 183: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 183: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 183: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 183: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 183: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 183: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 183: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 183: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) 183: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 183: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) 183: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) 183: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 183: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 183: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) 183: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 183: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 183: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 183: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 183: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 183: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) 183: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) 183: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 183: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 183: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) 183: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 183: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) 183: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 183: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 183: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 183: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 183: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 183: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 183: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 183: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 183: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 183: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 183: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 183: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) 183: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 183: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 183: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 183: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 183: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 183: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 183: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 183: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 183: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 183: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 183: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) 183: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 183: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 183: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) 183: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 183: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) 183: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) 183: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) 183: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) 183: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) 183: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) 183: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) 183: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) 183: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) 183: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 183: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) 183: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) 183: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) 183: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) 183: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 183: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 183: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 183: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) 183: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 183: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 183: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) 183: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 183: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 183: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 183: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) 183: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 183: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) 183: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) 183: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 183: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 183: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 183: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 183: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) 183: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) 183: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 183: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 183: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) 183: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 183: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) 183: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) 183: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) 183: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) 183: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 181: ok 28 # gradients 181: ok 29 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) 181: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) 181: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) 181: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) 181: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) 181: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) 181: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) 181: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) 181: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) 181: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) 181: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) 181: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) 181: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) 181: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) 181: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) 181: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 181: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) 181: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) 181: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) 181: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) 181: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) 181: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) 181: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) 181: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) 181: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) 181: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) 181: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) 181: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 181: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) 181: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) 181: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) 181: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) 183: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 183: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) 183: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 183: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) 183: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) 183: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) 183: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) 183: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) 183: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) 183: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) 183: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) 183: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) 183: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) 183: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) 183: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) 183: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) 183: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 183: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) 183: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) 183: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) 183: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) 183: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 183: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) 183: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) 183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 181: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) 181: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) 181: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) 181: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 181: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) 181: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) 181: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) 181: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) 181: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) 181: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) 181: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) 181: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 181: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) 181: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) 181: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) 181: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) 181: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) 181: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) 181: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) 181: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 181: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) 181: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) 181: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) 181: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) 181: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) 181: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) 181: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 181: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) 181: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) 181: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) 181: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) 181: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) 181: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) 181: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) 181: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) 181: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) 181: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) 181: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) 181: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) 181: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) 181: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) 181: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) 181: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 181: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) 183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) 183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) 183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) 183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) 183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) 183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) 183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) 183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) 183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) 183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) 183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) 183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) 183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) 183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) 183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) 183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) 183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) 183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 18 # gradients 183: ok 19 # energy 183: ---------------------------------------------------------------------------------------- 181: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) 181: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) 181: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) 181: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) 181: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) 181: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) 181: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) 181: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) 181: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) 181: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) 181: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) 181: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) 181: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) 181: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) 181: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) 181: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) 181: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) 181: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) 181: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) 181: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) 181: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) 181: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) 181: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) 181: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) 181: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) 181: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) 181: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) 181: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) 181: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) 181: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) 181: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) 181: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) 181: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) 181: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) 181: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) 181: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) 181: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) 181: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) 181: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) 181: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) 181: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) 181: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) 181: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) 181: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) 181: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) 181: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) 181: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) 181: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) 181: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) 181: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) 181: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) 181: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) 181: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) 181: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) 181: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) 181: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) 181: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) 181: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) 181: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) 181: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) 181: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) 181: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) 181: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) 181: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) 181: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) 181: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) 181: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) 181: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) 181: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) 181: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) 181: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) 181: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) 181: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) 181: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) 181: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) 181: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) 181: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) 181: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) 181: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) 181: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) 181: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) 181: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) 181: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) 181: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) 181: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) 181: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) 181: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) 181: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) 181: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) 181: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) 183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) 183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) 183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) 183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) 183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) 183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) 183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) 183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) 183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) 183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) 183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) 183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) 183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) 183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) 183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) 183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) 183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) 183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) 183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) 183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) 183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) 183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) 183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) 183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) 183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) 183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) 183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) 183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) 183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) 183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) 183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) 183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) 183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) 183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) 183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) 183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) 183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) 183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) 183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) 183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) 183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) 183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) 183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) 183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) 183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) 183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) 183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) 183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) 183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) 183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) 183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) 183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) 183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) 183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) 183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) 183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) 183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) 183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) 183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) 183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) 183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) 183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) 183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) 183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) 183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) 183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) 183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) 183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) 183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) 183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) 183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) 183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) 183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) 183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) 183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) 183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) 183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) 183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) 183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) 183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) 183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) 183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) 183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) 183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) 183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) 183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) 183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) 183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) 183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) 183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) 183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) 183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) 183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) 183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) 183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) 183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) 183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) 183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) 183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) 183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) 183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) 183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) 183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) 183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) 183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) 183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) 183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) 183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) 183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) 183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) 183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) 183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) 183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) 183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) 183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) 183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) 183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) 183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) 183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) 183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) 183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) 183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) 183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) 183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) 183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) 183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) 183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) 183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) 183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) 183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) 183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) 183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) 183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) 183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) 183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) 183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) 183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) 183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) 183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) 183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) 183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 20 # gradients 183: ok 21 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 181: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) 181: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) 181: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) 181: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) 181: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) 181: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) 181: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) 181: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) 181: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) 181: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) 181: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) 181: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) 181: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) 181: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) 181: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) 181: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) 181: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) 181: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) 181: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) 181: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) 181: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) 181: ok 30 # gradients 181: ok 31 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) 181: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) 181: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) 181: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) 181: torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) 181: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) 181: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) 181: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 181: 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) 181: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) 181: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) 181: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) 181: torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) 181: oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) 181: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) 181: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 181: 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) 181: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) 181: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) 181: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) 181: torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) 181: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) 181: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) 181: torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) 181: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) 181: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) 181: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) 181: torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) 181: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) 181: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) 181: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) 183: 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) 183: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) 183: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) 183: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) 183: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) 183: electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) 183: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) 183: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) 183: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) 183: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) 183: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) 183: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) 183: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) 183: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) 183: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) 183: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) 183: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) 183: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) 183: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) 183: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) 183: electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) 183: 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) 183: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) 183: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) 183: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) 183: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) 183: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) 183: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) 183: electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) 183: 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) 183: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) 183: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) 183: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) 181: torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) 181: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) 181: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) 181: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 181: 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) 181: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) 181: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) 181: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) 181: torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) 181: oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) 181: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) 181: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 181: 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) 181: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) 181: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) 181: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) 181: torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) 181: oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) 181: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) 181: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 181: 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) 181: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) 181: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) 181: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) 181: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) 181: oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) 181: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) 181: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) 181: 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) 181: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) 181: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) 181: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) 181: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) 181: oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) 181: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) 181: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 181: 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) 181: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) 181: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) 181: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) 181: torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) 181: oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) 181: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) 181: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 181: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) 181: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) 181: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) 181: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) 181: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) 181: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) 181: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) 181: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) 181: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) 181: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 181: 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) 181: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) 181: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) 181: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) 181: torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) 181: oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) 181: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) 181: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 181: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) 181: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) 181: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) 181: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) 181: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) 181: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) 181: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) 181: torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) 181: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) 181: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) 181: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) 181: 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) 181: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) 181: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) 181: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) 181: torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) 181: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 181: 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) 181: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) 181: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) 181: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) 181: torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) 181: oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) 181: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) 181: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) 181: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) 181: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) 181: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) 181: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) 181: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) 181: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) 181: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) 181: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) 181: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) 181: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) 181: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) 181: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) 181: torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) 181: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) 181: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) 181: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) 181: 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) 181: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) 181: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) 181: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) 181: torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) 181: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) 181: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) 181: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) 181: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) 181: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) 181: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) 181: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) 181: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) 181: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) 181: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) 181: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) 181: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) 181: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) 181: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) 181: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) 181: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) 181: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) 181: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) 181: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) 181: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) 181: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) 181: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) 181: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) 181: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) 181: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) 181: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) 181: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) 181: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) 181: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) 181: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) 181: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) 181: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) 181: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) 181: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) 181: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) 181: 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) 181: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) 181: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) 181: torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) 181: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) 181: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) 181: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) 181: ok 32 # gradients 181: ok 33 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) 181: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) 181: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) 181: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) 181: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 181: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) 181: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) 181: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) 181: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) 181: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) 181: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) 181: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) 181: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 181: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) 181: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) 181: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) 181: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) 181: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) 181: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) 181: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) 181: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 181: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) 181: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) 181: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) 181: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 181: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) 181: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) 181: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) 181: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) 181: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) 181: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) 181: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) 181: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 181: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) 181: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) 181: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) 181: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) 181: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) 181: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) 181: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) 181: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 181: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) 181: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) 181: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) 181: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) 181: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) 181: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) 181: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) 181: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) 181: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) 181: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) 181: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 181: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) 181: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) 181: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) 181: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) 181: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) 181: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 181: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) 181: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) 181: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) 181: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) 181: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 181: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) 181: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) 181: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) 181: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) 181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) 181: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 181: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) 181: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) 181: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) 181: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) 181: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 181: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) 181: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 181: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) 181: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) 181: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) 181: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) 181: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 181: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) 181: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) 181: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) 181: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) 181: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 181: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) 181: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) 181: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) 181: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) 181: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) 181: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) 181: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) 181: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 181: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) 181: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) 181: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) 181: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) 181: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 181: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) 181: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) 181: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) 181: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) 181: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) 181: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) 181: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 181: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) 181: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) 181: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) 181: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) 181: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) 181: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) 181: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) 181: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 181: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) 181: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) 181: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) 181: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) 181: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) 181: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) 181: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) 181: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) 181: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) 181: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) 181: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) 181: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) 181: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) 181: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) 181: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) 181: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) 181: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) 181: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) 181: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) 181: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) 181: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) 181: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) 181: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) 181: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) 181: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) 181: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) 181: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) 181: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) 181: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) 181: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) 181: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) 181: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) 181: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) 181: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) 181: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) 181: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) 181: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) 181: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) 181: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) 181: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) 181: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) 181: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 34 # gradients 181: ok 35 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 181: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) 181: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) 181: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) 181: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) 181: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) 181: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 181: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) 181: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) 181: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) 181: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) 181: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) 181: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) 181: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) 181: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) 181: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) 181: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) 181: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) 181: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 181: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) 181: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) 181: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) 181: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) 181: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) 181: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 181: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) 181: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) 181: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) 181: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) 181: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) 181: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 181: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) 181: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) 181: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) 181: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) 181: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) 181: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) 181: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) 181: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) 181: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) 181: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) 181: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) 181: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) 181: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) 181: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) 181: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) 181: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) 181: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) 181: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) 181: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) 181: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) 181: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) 181: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) 181: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) 181: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) 181: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) 181: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) 181: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) 181: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) 181: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) 181: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) 181: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) 181: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) 181: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) 181: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) 181: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) 181: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) 181: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) 181: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) 181: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) 181: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) 181: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) 181: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) 181: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) 181: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) 181: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) 181: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) 181: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) 181: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) 181: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) 181: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) 181: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) 181: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) 181: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) 181: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) 181: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) 181: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) 181: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) 181: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) 181: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) 181: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) 181: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) 181: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) 181: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) 181: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) 181: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) 181: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) 181: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) 181: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) 181: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) 181: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) 181: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) 181: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) 181: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) 181: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) 181: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) 181: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) 181: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) 181: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) 181: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) 181: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) 181: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) 181: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) 181: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) 181: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) 181: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) 181: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) 181: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) 181: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) 181: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) 181: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) 181: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) 181: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) 181: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) 181: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) 181: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) 181: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) 181: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) 181: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) 181: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) 181: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) 181: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) 181: torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) 181: oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) 181: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) 181: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) 181: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) 181: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) 181: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) 181: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) 181: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) 181: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) 181: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) 181: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) 181: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) 181: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) 181: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) 181: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) 181: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) 181: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) 181: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) 181: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) 181: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) 181: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 183: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) 183: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) 183: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) 183: electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) 183: 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) 183: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) 183: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) 183: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) 183: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) 183: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) 183: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) 183: electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) 183: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) 183: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) 183: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) 183: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) 183: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) 183: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) 183: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) 183: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) 183: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) 183: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) 183: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) 183: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) 183: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) 183: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) 183: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) 183: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) 183: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) 183: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) 183: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) 183: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) 183: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) 183: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) 183: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) 183: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) 183: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) 183: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) 183: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) 183: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) 183: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) 183: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) 183: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) 183: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) 183: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) 183: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) 183: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) 183: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) 183: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) 183: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) 183: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) 183: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) 183: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) 183: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) 183: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) 183: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) 183: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) 183: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) 183: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) 183: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) 183: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) 183: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) 183: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) 183: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) 183: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) 183: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) 183: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) 183: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) 183: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) 183: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) 183: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) 183: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) 183: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) 183: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) 183: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) 183: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) 183: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) 183: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) 183: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) 183: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) 183: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) 183: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) 183: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) 183: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) 183: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) 183: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) 183: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) 183: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) 183: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) 183: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) 183: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) 183: electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) 183: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) 183: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) 183: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) 183: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) 183: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) 183: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) 183: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) 183: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) 183: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) 183: electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) 183: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) 183: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) 183: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) 183: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) 183: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) 183: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) 183: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) 183: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) 183: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) 183: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) 183: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) 183: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) 183: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) 183: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) 183: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) 183: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) 183: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) 183: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) 183: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) 183: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) 183: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) 183: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) 183: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) 183: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) 183: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) 183: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) 183: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) 183: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) 183: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) 183: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) 183: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) 183: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) 183: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) 183: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) 183: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) 183: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) 183: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) 183: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) 183: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) 183: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) 183: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) 183: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) 183: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) 183: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) 183: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) 183: electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) 183: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) 183: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) 183: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) 183: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) 183: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) 183: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) 183: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) 183: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) 183: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) 183: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) 183: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) 183: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) 183: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) 183: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) 183: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) 183: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) 183: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) 183: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) 183: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) 183: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) 183: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) 183: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) 183: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) 183: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) 183: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) 183: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) 183: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) 183: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) 183: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) 183: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) 183: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) 183: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) 183: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) 183: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) 183: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) 183: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) 183: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) 183: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) 183: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) 183: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) 183: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) 183: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) 183: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) 183: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) 183: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) 183: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) 183: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) 183: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) 183: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) 183: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) 183: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) 183: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) 183: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) 183: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) 183: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) 183: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) 183: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) 183: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) 183: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) 183: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) 183: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) 183: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) 183: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) 183: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) 183: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) 183: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) 183: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) 183: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) 183: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) 183: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) 183: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) 183: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) 183: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) 183: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) 183: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) 183: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) 183: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) 183: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) 183: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) 183: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) 183: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) 183: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) 183: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) 183: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) 183: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) 183: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) 183: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) 183: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) 183: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) 183: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) 183: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) 183: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) 183: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) 183: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) 183: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) 183: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) 183: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) 183: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) 183: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) 183: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) 183: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) 183: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) 183: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) 183: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) 183: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) 183: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) 183: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) 183: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) 183: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) 183: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) 183: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) 183: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) 183: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) 183: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) 183: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) 183: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) 183: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) 183: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) 183: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) 183: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) 183: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) 183: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) 183: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) 183: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) 183: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) 183: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) 183: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) 183: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) 183: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) 183: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) 183: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25) 183: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) 183: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) 183: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) 183: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) 183: electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00) 183: ok 22 # gradients 183: ok 23 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) 183: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) 183: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) 183: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) 183: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) 183: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) 183: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) 183: electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) 183: 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) 183: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) 183: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) 183: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) 183: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) 183: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) 183: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) 183: electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) 183: 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) 183: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) 183: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) 183: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) 183: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) 183: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) 183: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) 183: electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) 183: 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) 183: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) 183: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) 183: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) 183: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) 183: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) 183: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) 183: electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) 183: 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) 183: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) 183: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) 183: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) 183: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) 183: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) 183: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) 183: electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) 183: 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) 183: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) 183: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) 183: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) 183: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) 183: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) 183: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) 183: electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) 183: 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) 183: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) 183: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) 183: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) 183: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) 183: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) 183: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) 183: electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) 183: 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) 183: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) 183: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) 183: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) 183: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) 183: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) 183: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) 183: electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) 183: 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) 183: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) 183: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) 183: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) 183: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) 183: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) 183: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) 183: electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) 183: 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) 183: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) 183: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) 183: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) 183: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) 183: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) 183: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) 183: electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) 183: 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) 183: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) 183: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) 183: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) 183: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) 183: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) 183: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) 183: electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) 183: 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) 183: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) 183: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) 183: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) 183: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) 183: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) 183: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) 183: electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) 183: 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) 183: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) 183: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) 183: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) 183: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) 183: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) 183: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) 183: electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) 183: 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) 183: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) 183: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) 183: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) 183: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) 183: electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) 183: 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) 183: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) 183: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) 183: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) 183: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) 183: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) 183: electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) 183: 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) 183: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) 183: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) 183: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) 183: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) 183: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) 183: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) 183: electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) 183: 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) 183: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) 183: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) 183: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) 183: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) 183: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) 183: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) 183: electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) 183: 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) 183: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) 183: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) 183: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) 183: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) 183: electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) 183: 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) 183: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) 183: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) 183: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) 183: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) 183: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) 183: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) 183: electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) 183: 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) 183: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) 183: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) 183: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) 183: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) 183: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) 183: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) 183: electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) 183: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) 183: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) 183: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) 183: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) 183: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) 183: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) 183: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) 183: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) 183: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) 183: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) 183: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) 183: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) 183: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) 183: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) 183: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) 183: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) 183: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) 183: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) 183: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) 183: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) 183: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) 183: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) 183: electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) 183: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) 183: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) 183: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) 183: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) 183: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) 183: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) 183: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) 183: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) 183: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) 183: electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) 183: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) 183: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) 183: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) 183: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) 183: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) 183: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) 183: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) 183: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) 183: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) 183: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) 183: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) 183: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) 183: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) 183: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) 183: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) 183: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) 183: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) 183: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) 183: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) 183: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) 183: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) 183: electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) 183: 33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) 183: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) 183: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) 183: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) 183: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) 183: electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) 183: 34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) 183: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) 183: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) 183: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) 183: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) 183: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) 183: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) 183: electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) 183: 35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) 183: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) 183: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) 183: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) 183: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) 183: electro ( 2.552, -2.816, 0.559) ( 2.552, -2.816, 0.559) ( 0.00, 0.00, 0.00) 183: 36 ( -0.111, 1.138, 0.003) ( -0.104, 1.142, 0.008) ( 0.07, 0.35, 0.00) 183: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) 183: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) 183: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) 183: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) 183: electro ( 0.045, -0.389, -0.005) ( 0.045, -0.389, -0.005) ( 0.00, 0.00, 0.00) 183: 37 ( -0.129, 0.971, 0.072) ( -0.124, 0.976, 0.078) ( 0.06, 0.47, 0.05) 183: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) 183: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) 183: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) 183: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) 183: electro ( 0.053, -0.310, -0.040) ( 0.053, -0.310, -0.040) ( 0.00, 0.00, 0.00) 183: 38 ( 0.456, -0.099, 0.104) ( 0.457, -0.097, 0.106) ( 0.05, 0.01, 0.02) 183: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) 183: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) 183: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) 183: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) 183: electro ( -0.156, 0.039, -0.036) ( -0.156, 0.039, -0.036) ( 0.00, 0.00, 0.00) 183: 39 ( 0.251, 0.090, -0.113) ( 0.254, 0.090, -0.111) ( 0.05, 0.01, 0.02) 183: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) 183: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) 183: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) 183: electro ( -0.085, -0.032, 0.042) ( -0.085, -0.032, 0.042) ( 0.00, 0.00, 0.00) 183: 40 ( -0.318, -0.258, -0.145) ( -0.317, -0.256, -0.144) ( 0.04, 0.05, 0.02) 183: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) 183: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) 183: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) 183: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) 183: electro ( 0.096, 0.073, 0.060) ( 0.096, 0.073, 0.060) ( 0.00, 0.00, 0.00) 183: 41 ( -0.173, 0.248, -0.228) ( -0.172, 0.248, -0.225) ( 0.01, 0.01, 0.08) 183: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) 183: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) 183: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) 183: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) 183: electro ( 0.059, -0.086, 0.083) ( 0.059, -0.086, 0.083) ( 0.00, 0.00, 0.00) 183: 42 ( -0.367, 0.133, 0.950) ( -0.366, 0.134, 0.953) ( 0.02, 0.01, 0.31) 183: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) 183: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) 183: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) 183: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) 183: electro ( 0.127, -0.042, -0.330) ( 0.127, -0.042, -0.330) ( 0.00, 0.00, 0.00) 183: ok 24 # gradients 183: ok 25 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) 183: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) 183: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) 183: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) 183: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) 183: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) 183: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) 183: electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) 183: 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) 183: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) 183: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) 183: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) 183: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) 183: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) 183: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) 183: electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) 183: 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) 183: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) 183: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) 183: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) 183: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) 183: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) 183: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) 183: electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) 183: 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) 183: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) 183: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) 183: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) 183: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) 183: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) 183: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) 183: electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) 183: 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) 183: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) 183: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) 183: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) 183: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) 183: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) 183: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) 183: electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) 183: 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) 183: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) 183: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) 183: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) 183: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) 183: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) 183: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) 183: electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) 183: 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) 183: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) 183: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) 183: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) 183: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) 183: electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) 183: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) 183: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) 183: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) 183: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) 183: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) 183: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) 183: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) 183: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) 183: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) 183: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) 183: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) 183: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) 183: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) 183: electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) 183: 11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) 183: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) 183: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) 183: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) 183: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) 183: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) 183: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) 183: electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) 183: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) 183: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) 183: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) 183: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) 183: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) 183: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) 183: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) 183: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) 183: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) 183: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) 183: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) 183: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) 183: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) 183: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) 183: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) 183: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) 183: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) 183: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) 183: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) 183: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) 183: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) 183: electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) 183: 17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) 183: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) 183: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) 183: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) 183: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) 183: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) 183: electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) 183: 18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) 183: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) 183: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) 183: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) 183: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) 183: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) 183: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) 183: electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) 183: 19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) 183: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) 183: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) 183: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) 183: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) 183: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) 183: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) 183: electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) 183: 20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) 183: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) 183: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) 183: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) 183: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) 183: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) 183: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) 183: electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) 183: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) 183: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) 183: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) 183: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) 183: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) 183: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) 183: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) 183: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) 183: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) 183: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) 183: electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) 183: 23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) 183: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) 183: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) 183: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) 183: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) 183: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) 183: electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) 183: 24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) 183: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) 183: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) 183: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) 183: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) 183: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) 183: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) 183: electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) 183: 25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) 183: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) 183: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) 183: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) 183: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) 183: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) 183: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) 183: electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) 183: 26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) 183: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) 183: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) 183: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) 183: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) 183: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) 183: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) 183: electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) 183: 27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) 183: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) 183: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) 183: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) 183: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) 183: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) 183: electro ( -0.532, 0.139, -0.121) ( -0.532, 0.139, -0.121) ( 0.00, 0.00, 0.00) 183: 28 ( 0.659, 0.029, -0.865) ( 0.660, 0.029, -0.863) ( 0.05, 0.00, 0.16) 183: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) 183: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) 183: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) 183: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) 183: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 183: electro ( -0.166, 0.148, 0.264) ( -0.166, 0.148, 0.264) ( 0.00, 0.00, 0.00) 183: 29 ( 0.611, 0.630, 0.735) ( 0.594, 0.607, 0.737) ( 1.08, 1.46, 0.11) 183: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) 183: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) 183: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) 183: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) 183: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) 183: electro ( -0.075, -0.024, -0.223) ( -0.075, -0.024, -0.223) ( 0.00, 0.00, 0.00) 183: 30 ( -0.397, -0.419, 0.691) ( -0.398, -0.421, 0.695) ( 0.06, 0.10, 0.25) 183: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) 183: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) 183: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) 183: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) 183: electro ( 0.003, -0.015, -0.276) ( 0.003, -0.015, -0.276) ( 0.00, 0.00, 0.00) 183: 31 ( -0.704, 0.375, 0.383) ( -0.707, 0.370, 0.384) ( 0.17, 0.17, 0.04) 183: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) 183: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) 183: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) 183: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) 183: electro ( 0.170, -0.118, -0.094) ( 0.170, -0.118, -0.094) ( 0.00, 0.00, 0.00) 183: 32 ( 1.630, -4.947, 2.895) ( 1.690, -4.961, 2.864) ( 3.68, 0.29, 1.07) 183: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) 183: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) 183: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) 183: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) 183: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) 183: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) 183: electro ( -0.685, 1.480, -0.981) ( -0.685, 1.480, -0.981) ( 0.00, 0.00, 0.00) 183: 33 ( 0.265, -3.628, 2.174) ( 0.299, -3.635, 2.159) ( 0.90, 0.18, 0.67) 183: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) 183: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) 183: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) 183: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) 183: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) 183: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) 183: electro ( -0.069, 1.237, -0.752) ( -0.069, 1.237, -0.752) ( 0.00, 0.00, 0.00) 183: 34 ( -1.330, 1.205, -3.164) ( -1.324, 1.210, -3.159) ( 0.46, 0.42, 0.18) 183: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) 183: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) 183: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) 183: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) 183: electro ( 0.573, -0.371, 1.082) ( 0.573, -0.371, 1.082) ( 0.00, 0.00, 0.00) 183: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) 183: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) 183: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) 183: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) 183: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) 183: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) 183: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) 183: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) 183: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) 183: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) 183: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) 183: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 26 # gradients 183: ok 27 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) 183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) 183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) 183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) 183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) 183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) 183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) 183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) 183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) 183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) 183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) 183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) 183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) 183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) 183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) 183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) 183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) 183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) 183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) 183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) 183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) 183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) 183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) 183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) 183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) 183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) 183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) 183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) 183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) 183: ok 28 # gradients 183: ok 29 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) 183: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) 183: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) 183: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) 183: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) 183: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) 183: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) 183: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) 183: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) 183: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) 183: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) 183: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) 183: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) 183: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) 183: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) 183: electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) 183: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) 183: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) 183: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) 183: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) 183: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) 183: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) 183: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) 183: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) 183: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) 183: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) 183: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) 183: electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) 183: 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) 183: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) 183: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) 183: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) 183: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) 183: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) 183: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) 183: electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) 183: 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) 183: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) 183: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) 183: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) 183: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) 183: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) 183: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) 183: electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) 183: 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) 183: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) 183: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) 183: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) 183: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) 183: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) 183: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) 183: electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) 183: 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) 183: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) 183: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) 183: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) 183: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) 183: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) 183: electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) 183: 10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) 183: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) 183: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) 183: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) 183: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) 183: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) 183: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) 183: electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) 183: 11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) 183: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) 183: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) 183: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) 183: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) 183: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) 183: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) 183: electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) 183: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) 183: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) 183: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) 183: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) 183: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) 183: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) 183: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) 183: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) 183: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) 183: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) 183: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) 183: electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) 183: 14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) 183: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) 183: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) 183: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) 183: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) 183: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) 183: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) 183: electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) 183: 15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) 183: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) 183: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) 183: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) 183: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) 183: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) 183: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) 183: electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) 183: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) 183: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) 183: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) 183: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) 183: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) 183: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) 183: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) 183: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) 183: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) 183: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) 183: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) 183: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) 183: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) 183: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) 183: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) 183: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) 183: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) 183: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) 183: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) 183: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) 183: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) 183: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) 183: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) 183: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) 183: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) 183: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) 183: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) 183: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) 183: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) 183: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) 183: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) 183: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) 183: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) 183: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) 183: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) 183: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) 183: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) 183: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) 183: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) 183: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) 183: electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) 183: 26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) 183: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) 183: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) 183: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) 183: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) 183: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) 183: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) 183: electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) 183: 27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) 183: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) 183: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) 183: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) 183: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) 183: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) 183: electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) 183: 28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) 183: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) 183: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) 183: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) 183: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) 183: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) 183: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) 183: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) 183: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) 183: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) 183: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) 183: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) 183: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) 183: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) 183: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) 183: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) 183: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) 183: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) 183: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) 183: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) 183: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) 183: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) 183: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) 183: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) 183: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) 183: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) 183: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) 183: electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) 183: ok 30 # gradients 183: ok 31 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) 183: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) 183: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) 183: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) 183: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) 183: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) 183: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) 183: electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) 183: 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) 183: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) 183: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) 183: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) 183: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) 183: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) 183: electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) 183: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) 183: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) 183: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) 183: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) 183: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) 183: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) 183: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) 183: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) 183: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) 183: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) 183: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) 183: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) 183: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) 183: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) 183: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) 183: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) 183: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) 183: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) 183: electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) 183: 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) 183: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) 183: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) 183: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) 183: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) 183: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) 183: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) 183: electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) 183: 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) 183: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) 183: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) 183: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) 183: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) 183: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) 183: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) 183: electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) 183: 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) 183: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) 183: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) 183: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) 183: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) 183: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) 183: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) 183: electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) 183: 10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) 183: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) 183: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) 183: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) 183: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) 183: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) 183: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) 183: electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) 183: 11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) 183: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) 183: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) 183: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) 183: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) 183: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) 183: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) 183: electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) 183: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) 183: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) 183: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) 183: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) 183: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) 183: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) 183: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) 183: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) 183: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) 183: electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) 183: 14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) 183: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) 183: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) 183: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) 183: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) 183: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) 183: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) 183: electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) 183: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) 183: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) 183: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) 183: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) 183: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) 183: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) 183: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) 183: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) 183: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) 183: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) 183: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) 183: electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) 183: 17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) 183: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) 183: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) 183: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) 183: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) 183: electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) 183: 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) 183: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) 183: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) 183: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) 183: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) 183: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) 183: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) 183: electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) 183: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) 183: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) 183: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) 183: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) 183: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) 183: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) 183: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) 183: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) 183: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) 183: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) 183: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) 183: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) 183: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) 183: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) 183: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) 183: electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) 183: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) 183: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) 183: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) 183: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) 183: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) 183: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) 181: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) 181: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) 181: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) 181: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) 181: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) 181: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) 181: 24 (-10.644, 46.320, -7.304) (-10.601, 46.321, -7.383) ( 0.41, 0.00, 1.07) 181: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) 181: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) 181: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) 181: torsion ( -0.033, -0.002, 0.110) ( -0.033, -0.002, 0.110) ( 0.00, 0.00, 0.01) 181: oop ( -0.164, 0.025, 0.425) ( -0.132, 0.020, 0.344) ( 0.53, 0.01, 3.44) 181: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) 181: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) 181: 25 ( 2.890, -52.759, 7.938) ( 2.866, -52.746, 8.021) ( 0.81, 0.03, 1.05) 181: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) 181: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) 181: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) 181: torsion ( 0.692, -0.055, -1.836) ( 0.692, -0.055, -1.835) ( 0.01, 0.00, 0.06) 181: oop ( 0.204, -0.021, -0.530) ( 0.173, -0.017, -0.449) ( 0.63, 0.01, 4.31) 181: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) 181: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) 181: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) 181: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) 181: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) 181: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) 181: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) 181: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) 181: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) 181: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) 181: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) 181: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) 181: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) 181: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) 181: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) 181: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) 181: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) 181: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) 181: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) 181: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) 181: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) 181: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) 181: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) 181: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) 181: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) 181: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) 181: 29 ( 12.410, 3.420, 4.766) ( 12.399, 3.425, 4.814) ( 0.09, 0.14, 1.01) 181: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) 181: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) 181: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) 181: torsion ( -0.049, 0.009, 0.126) ( -0.049, 0.009, 0.127) ( 0.00, 0.00, 0.00) 181: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) 181: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) 181: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) 181: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) 181: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) 181: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) 181: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) 181: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) 181: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) 181: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) 181: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) 181: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) 181: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) 181: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) 181: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) 181: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) 181: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) 181: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) 181: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) 181: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) 181: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) 181: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) 181: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) 181: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) 181: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) 181: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) 181: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) 181: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) 181: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) 181: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) 181: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) 181: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) 181: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) 181: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) 181: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) 181: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) 181: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) 181: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) 181: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) 181: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) 181: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) 181: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) 181: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) 181: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) 181: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) 181: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) 181: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) 181: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) 181: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) 181: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) 181: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) 181: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) 181: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) 181: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) 181: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) 181: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) 181: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) 181: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) 181: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) 181: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) 181: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) 181: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) 181: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) 181: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) 181: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) 181: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) 181: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) 181: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) 181: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) 181: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) 181: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) 181: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) 181: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) 181: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) 181: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) 181: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) 181: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) 181: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) 181: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) 181: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) 181: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) 181: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) 181: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) 181: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) 181: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) 181: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) 181: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) 181: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) 181: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) 181: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) 181: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) 181: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) 181: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) 181: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) 181: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) 181: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) 181: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) 181: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) 181: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) 181: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) 181: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) 181: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) 181: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) 181: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) 181: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) 181: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) 181: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) 181: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) 181: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) 181: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) 181: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) 181: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) 181: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 15.405, -4.653, 1.433) ( 15.399, -4.646, 1.450) ( 0.04, 0.14, 1.21) 181: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) 181: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) 181: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) 181: torsion ( 0.646, -0.155, -1.646) ( 0.647, -0.155, -1.645) ( 0.00, 0.00, 0.01) 181: oop ( 0.061, -0.014, -0.154) ( 0.054, -0.013, -0.138) ( 0.04, 0.00, 0.26) 181: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) 181: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) 181: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) 181: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) 181: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) 181: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) 181: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) 181: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) 181: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) 181: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) 181: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) 181: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) 181: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) 181: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) 181: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) 181: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) 181: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) 181: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) 181: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) 181: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) 181: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) 181: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) 181: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) 181: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) 181: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) 181: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) 181: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) 181: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) 181: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) 181: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) 181: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) 181: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) 181: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) 181: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) 181: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) 181: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) 181: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) 181: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) 181: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) 181: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) 181: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 36 # gradients 182/229 Test #181: test_ffmmff94_3 .................. Passed 3.98 sec test 184 Start 184: test_ffmmff94_6 184: Test command: /<>/builddir/bin/test_runner "ffmmff94" "6" 184: Working Directory: /<>/builddir/test 184: Environment variables: 184: BABEL_DATADIR=/<>/data 184: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 184: Test timeout computed to be: 1500 183: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) 183: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) 183: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) 183: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) 183: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) 183: electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) 183: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) 183: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) 183: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) 183: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) 183: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) 183: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) 183: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) 183: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) 183: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) 183: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) 183: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) 183: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) 183: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) 183: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) 183: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) 183: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) 183: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) 183: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) 183: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) 183: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) 183: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) 183: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) 183: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) 183: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) 183: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) 183: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) 183: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) 183: electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) 183: 31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) 183: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) 183: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) 183: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) 183: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) 183: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) 183: electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) 183: ok 32 # gradients 183: ok 33 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) 183: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) 183: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) 183: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) 183: electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) 183: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) 183: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) 183: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) 183: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) 183: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) 183: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) 183: electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) 183: 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) 183: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) 183: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) 183: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) 183: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) 183: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) 183: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) 183: electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) 183: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) 183: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) 183: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) 183: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 183: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) 183: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) 183: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) 183: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) 183: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) 183: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) 183: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) 183: electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) 183: 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) 183: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) 183: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) 183: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) 184: # Testing MMFF94 Force Field... 184: ============================== 184: *** Open Babel Error in SafeOpen 184: Unable to open file '/<>/test/files/more-mmff94e4sresults.txt' in read mode 184: Bail out! Cannot read file /<>/test/files/more-mmff94e4sresults.txt 183/229 Test #184: test_ffmmff94_6 .................. Passed 0.01 sec test 185 Start 185: test_ffuff_1 185: Test command: /<>/builddir/bin/test_runner "ffuff" "1" 185: Working Directory: /<>/builddir/test 185: Environment variables: 185: BABEL_DATADIR=/<>/data 185: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 185: Test timeout computed to be: 1500 183: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) 183: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) 183: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) 183: electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) 183: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) 183: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) 183: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) 183: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) 183: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) 183: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) 183: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) 183: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) 183: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) 183: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) 183: electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) 183: 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) 183: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) 183: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) 183: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) 183: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) 183: electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) 183: 10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) 183: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) 183: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) 183: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) 183: electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) 183: 11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) 183: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) 183: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) 183: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) 183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) 183: electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) 183: 12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) 183: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) 183: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) 183: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) 183: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 183: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) 183: electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) 183: 13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) 183: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) 183: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) 183: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) 183: electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) 183: 14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) 183: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) 183: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) 183: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) 183: electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) 183: 15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) 183: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) 183: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) 183: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) 183: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) 183: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) 183: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) 183: electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) 183: 16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) 183: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) 183: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) 183: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) 183: electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) 183: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) 183: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) 183: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) 183: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) 185: # Testing UFF Force Field... 183: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) 183: electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) 183: 18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) 183: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) 183: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) 183: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) 183: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) 183: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) 183: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) 183: electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) 183: 19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) 183: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) 183: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) 183: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) 183: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) 183: electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) 183: 20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) 183: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) 183: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) 183: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) 183: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) 183: electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) 183: 21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) 183: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) 183: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) 183: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) 183: electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) 183: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) 183: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) 183: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) 183: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) 183: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) 183: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) 183: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) 183: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) 183: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) 183: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) 183: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) 183: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) 183: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) 183: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) 183: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) 183: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) 183: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) 183: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) 183: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) 183: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) 183: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) 183: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) 183: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) 183: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 34 # gradients 183: ok 35 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 183: 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) 183: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) 183: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) 183: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) 183: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) 183: electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) 183: 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) 183: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) 183: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) 183: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) 183: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) 183: electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) 183: 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) 183: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) 183: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) 183: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) 183: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) 183: electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) 183: 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) 183: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) 183: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) 183: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) 183: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) 183: electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) 183: 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) 183: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) 183: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) 183: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) 183: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) 183: electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) 183: 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) 183: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) 183: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) 183: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) 185: ok 1 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) 185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) 185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) 185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) 185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) 185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) 185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) 185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) 185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) 185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) 185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) 185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) 185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) 185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) 185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) 185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) 185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) 185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) 185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) 185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) 185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) 185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) 185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) 185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) 185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) 185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) 185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) 185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) 185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) 185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) 185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) 183: electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) 183: 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) 183: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) 183: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) 183: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) 183: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) 183: electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) 183: 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) 183: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) 183: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) 183: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) 183: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) 183: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) 183: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) 183: electro ( -2.852, 1.333, -0.654) ( -2.852, 1.333, -0.654) ( 0.00, 0.00, 0.00) 183: 9 ( 8.282, -17.496, -4.338) ( 8.284, -17.494, -4.331) ( 0.02, 0.01, 0.14) 183: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) 183: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) 183: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) 183: electro ( -0.854, -0.519, -2.230) ( -0.854, -0.519, -2.230) ( 0.00, 0.00, 0.00) 183: 10 ( 12.548, 0.140, -14.985) ( 12.549, 0.147, -14.984) ( 0.01, 0.10, 0.01) 183: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) 183: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) 183: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) 183: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) 183: electro ( -0.689, -2.068, -1.261) ( -0.689, -2.068, -1.261) ( 0.00, 0.00, 0.00) 183: 11 (-10.575, -8.846, -5.661) (-10.571, -8.813, -5.772) ( 0.03, 0.38, 1.96) 183: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) 183: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) 183: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) 183: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) 183: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) 183: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) 183: electro ( -0.021, -0.018, -0.016) ( -0.021, -0.018, -0.016) ( 0.00, 0.00, 0.00) 183: 12 (-24.157, 0.640, -1.425) (-24.149, 0.633, -1.363) ( 0.03, 0.45, 4.37) 185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) 185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) 185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) 185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) 185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) 185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) 185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) 185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) 185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) 185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) 185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) 185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) 185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) 185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) 185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) 185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) 185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) 185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) 185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) 185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) 185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) 185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) 185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) 185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) 185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) 185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) 185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) 185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) 185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) 185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) 185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) 185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) 185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) 185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) 185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) 185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) 185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) 185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) 185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) 185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) 185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) 185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) 185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) 185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) 185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) 185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) 185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) 185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) 185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) 185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) 185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) 185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) 185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) 185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) 185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) 185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) 185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) 185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) 185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) 185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) 185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) 185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) 185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) 183: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) 183: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) 183: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) 183: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) 183: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) 183: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) 183: electro ( 0.966, -0.478, -0.270) ( 0.966, -0.478, -0.270) ( 0.00, 0.00, 0.00) 183: 13 ( 9.671, -18.090, -9.125) ( 9.679, -18.096, -9.073) ( 0.08, 0.03, 0.57) 183: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) 183: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) 183: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) 183: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) 183: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) 183: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) 183: electro ( 0.455, -0.149, -0.044) ( 0.455, -0.149, -0.044) ( 0.00, 0.00, 0.00) 183: 14 (-13.663, -2.396, 4.950) (-13.657, -2.371, 4.880) ( 0.04, 1.04, 1.41) 183: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) 183: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) 183: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) 183: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) 183: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) 183: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) 183: electro ( 0.030, 0.111, -0.061) ( 0.030, 0.111, -0.061) ( 0.00, 0.00, 0.00) 183: 15 ( 13.797, -14.175, -4.609) ( 13.759, -14.176, -4.431) ( 0.28, 0.01, 3.87) 183: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) 183: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) 183: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) 183: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) 183: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) 183: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) 183: electro ( -0.432, 0.129, -0.052) ( -0.432, 0.129, -0.052) ( 0.00, 0.00, 0.00) 183: 16 (-18.628, 20.328, 6.654) (-18.621, 20.351, 6.601) ( 0.04, 0.11, 0.80) 183: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) 183: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) 183: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) 183: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) 183: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) 183: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) 183: electro ( 0.588, -0.473, -0.110) ( 0.588, -0.473, -0.110) ( 0.00, 0.00, 0.00) 183: 17 ( -6.589, 20.521, 5.019) ( -6.584, 20.520, 5.042) ( 0.08, 0.00, 0.45) 183: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) 183: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) 183: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) 183: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) 183: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) 185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) 185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) 185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) 185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) 185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) 185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) 185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) 185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) 185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) 185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) 185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) 185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) 185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) 185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) 185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) 185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) 185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) 185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) 185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) 185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) 185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) 185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) 185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) 185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) 185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) 185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) 185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) 185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) 185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) 185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) 185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) 185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) 185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) 185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) 185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) 185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) 185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) 185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) 185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) 185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) 185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) 185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) 185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) 185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) 185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) 185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) 185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) 185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) 185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) 185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) 185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) 185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) 185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) 185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) 185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) 185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) 185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) 185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) 185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) 185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) 185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) 185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) 185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) 185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) 185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) 185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) 185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) 185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) 185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) 185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) 185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) 185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) 185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) 185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) 185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 2 # gradients 185: ok 3 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 1.733, 15.535, -2.708) ( 1.768, 15.569, -2.688) ( 2.02, 0.22, 0.73) 185: bond ( 36.601, -0.298, 9.660) ( 36.629, -0.276, 9.662) ( 0.08, 0.65, 0.02) 185: angle (-34.951, 16.312, -8.707) (-34.945, 16.324, -8.707) ( 0.02, 0.07, 0.00) 185: torsion ( 0.899, 0.109, -3.428) ( 0.900, 0.109, -3.411) ( 0.10, 0.00, 0.49) 185: oop ( -0.001, -0.000, 0.001) ( -0.000, -0.000, 0.002) ( 0.00, 0.00, 0.00) 185: vdw ( -0.816, -0.587, -0.234) ( -0.816, -0.587, -0.234) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (151.770, -56.591, -673.348) (153.483, -56.550, -652.718) ( 1.13, 0.07, 3.06) 185: bond (-73.273, -40.784, -20.641) (-73.245, -40.761, -20.639) ( 0.04, 0.06, 0.01) 185: angle ( 49.771, -31.536, 12.075) ( 49.779, -31.523, 12.077) ( 0.02, 0.04, 0.02) 185: torsion (175.271, 15.729, -664.778) (176.947, 15.734, -644.154) ( 0.96, 0.03, 3.10) 185: oop ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 11.806, -5.798, 2.973) ( 11.813, -5.787, 2.977) ( 0.06, 0.19, 0.14) 185: bond ( 2.228, 3.391, 0.698) ( 2.233, 3.401, 0.698) ( 0.20, 0.30, 0.03) 185: angle ( 13.563, -9.579, 3.275) ( 13.565, -9.578, 3.275) ( 0.02, 0.01, 0.00) 185: torsion ( -0.011, -0.001, 0.038) ( -0.011, -0.001, 0.041) ( 0.00, 0.00, 0.01) 185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.974, 0.392, -1.037) ( -3.974, 0.392, -1.037) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 14.242, 5.943, 3.893) ( 14.248, 5.955, 3.897) ( 0.04, 0.21, 0.10) 185: bond ( 3.136, -6.002, 0.637) ( 3.139, -5.991, 0.637) ( 0.10, 0.19, 0.01) 185: angle ( 22.453, 12.440, 6.327) ( 22.455, 12.441, 6.327) ( 0.01, 0.01, 0.00) 185: torsion ( 0.013, 0.002, -0.055) ( 0.014, 0.002, -0.052) ( 0.00, 0.00, 0.02) 185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.361, -0.496, -3.015) (-11.361, -0.496, -3.015) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-17.209, -11.517, -0.591) (-17.203, -11.504, -0.586) ( 0.04, 0.11, 0.32) 185: bond ( 0.266, -0.558, 0.053) ( 0.269, -0.546, 0.054) ( 0.08, 0.66, 0.00) 185: angle (-20.390, -10.603, -5.721) (-20.387, -10.602, -5.720) ( 0.01, 0.01, 0.00) 185: torsion ( -1.066, -0.129, 4.031) ( -1.065, -0.129, 4.036) ( 0.03, 0.00, 0.13) 185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 3.981, -0.227, 1.044) ( 3.981, -0.227, 1.044) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-372.179, 47.701, 1341.442) (-363.825, 47.767, 1443.549) ( 2.24, 0.14, 7.61) 185: bond ( 44.275, 62.791, 13.700) ( 44.295, 62.831, 13.702) ( 0.04, 0.06, 0.01) 185: angle (-26.067, 19.537, -6.133) (-26.059, 19.542, -6.123) ( 0.03, 0.02, 0.15) 185: torsion (-401.951, -35.014, 1330.809) (-393.626, -34.991, 1432.904) ( 2.07, 0.07, 7.67) 185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 11.565, 0.386, 3.065) ( 11.565, 0.386, 3.065) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (197.185, 4.513, -825.382) (199.717, 4.550, -794.431) ( 1.28, 0.80, 3.75) 185: bond (-13.334, -18.685, -4.116) (-13.320, -18.657, -4.115) ( 0.11, 0.15, 0.04) 185: angle ( -4.410, 3.395, -1.131) ( -4.408, 3.396, -1.128) ( 0.04, 0.03, 0.25) 185: torsion (214.325, 19.270, -820.312) (216.841, 19.277, -789.365) ( 1.17, 0.04, 3.77) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.604, 0.534, 0.177) ( 0.604, 0.534, 0.177) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 4 # gradients 185: ok 5 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 40.034, 81.741, -137.730) ( 40.064, 81.759, -137.705) ( 0.07, 0.02, 0.02) 185: bond ( 80.618, 6.003, -10.147) ( 80.638, 6.021, -10.129) ( 0.02, 0.30, 0.18) 185: angle (-26.047, 65.441, -112.824) (-26.038, 65.449, -112.813) ( 0.04, 0.01, 0.01) 185: torsion ( -0.314, 2.650, -1.502) ( -0.314, 2.652, -1.500) ( 0.00, 0.10, 0.13) 185: oop ( -0.000, 0.071, 0.042) ( -0.000, 0.060, 0.035) ( 0.00, 0.08, 0.03) 185: vdw (-14.222, 7.576, -13.299) (-14.222, 7.576, -13.299) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-77.104, -139.691, 232.139) (-77.049, -139.571, 232.243) ( 0.07, 0.09, 0.04) 185: bond ( 24.274, -26.329, 45.326) ( 24.304, -26.317, 45.362) ( 0.12, 0.05, 0.08) 185: angle (-101.417, -109.290, 188.550) (-101.392, -109.285, 188.561) ( 0.02, 0.00, 0.01) 185: torsion ( 0.039, -3.547, -1.434) ( 0.039, -3.539, -1.431) ( 0.00, 0.23, 0.20) 185: oop ( -0.000, -0.525, -0.303) ( -0.000, -0.430, -0.249) ( 0.00, 5.00, 1.64) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-31.877, -2.025, 1.109) (-31.862, -2.034, 1.121) ( 0.05, 0.45, 1.05) 185: bond (-14.354, -14.094, 24.209) (-14.347, -14.088, 24.229) ( 0.05, 0.05, 0.08) 185: angle (-20.650, 5.239, -9.179) (-20.642, 5.239, -9.177) ( 0.04, 0.01, 0.02) 185: torsion ( 0.001, -1.001, -0.581) ( 0.001, -0.999, -0.580) ( 0.00, 0.22, 0.04) 185: oop ( -0.000, 0.093, 0.054) ( -0.000, 0.075, 0.043) ( 0.00, 0.17, 0.06) 185: vdw ( 3.126, 7.739, -13.395) ( 3.126, 7.739, -13.395) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 95.636, 128.805, -196.780) ( 95.687, 128.644, -196.844) ( 0.05, 0.13, 0.03) 185: bond (-89.693, 75.277, -132.994) (-89.659, 75.286, -132.965) ( 0.04, 0.01, 0.02) 185: angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01) 185: torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05) 185: oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55) 185: vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08) 185: bond (-38.907, -40.200, 71.261) (-38.903, -40.195, 71.275) ( 0.01, 0.01, 0.02) 185: angle (-37.911, 9.172, -15.518) (-37.907, 9.172, -15.518) ( 0.01, 0.00, 0.00) 185: torsion ( -0.075, -6.078, -3.468) ( -0.075, -6.075, -3.467) ( 0.00, 0.04, 0.02) 185: oop ( -0.001, -0.383, -0.216) ( -0.000, -0.313, -0.177) ( 0.00, 2.70, 0.86) 185: vdw ( 15.846, -8.100, 14.165) ( 15.846, -8.100, 14.166) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 90.579, -16.110, 22.603) ( 90.602, -16.055, 22.637) ( 0.03, 0.34, 0.15) 185: bond ( 82.156, 3.085, -4.208) ( 82.179, 3.085, -4.208) ( 0.03, 0.01, 0.01) 185: angle ( 1.185, -9.564, 16.125) ( 1.185, -9.562, 16.129) ( 0.00, 0.01, 0.02) 185: torsion ( 0.017, -2.241, -1.310) ( 0.017, -2.239, -1.309) ( 0.00, 0.08, 0.05) 185: oop ( 0.003, -0.360, -0.206) ( 0.003, -0.308, -0.176) ( 0.00, 1.90, 0.62) 185: vdw ( 7.218, -7.031, 12.201) ( 7.218, -7.031, 12.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-15.415, -45.825, 3.849) (-15.412, -45.812, 3.852) ( 0.02, 0.03, 0.06) 185: bond (-12.697, -43.343, 0.901) (-12.696, -43.331, 0.901) ( 0.01, 0.03, 0.02) 185: angle ( 3.867, -1.050, 4.033) ( 3.869, -1.050, 4.035) ( 0.07, 0.02, 0.05) 185: torsion ( 0.147, -0.013, 1.444) ( 0.147, -0.013, 1.445) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.732, -1.418, -2.528) ( -6.732, -1.418, -2.528) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-15.654, 19.646, 41.522) (-15.650, 19.651, 41.533) ( 0.02, 0.02, 0.03) 185: bond (-12.853, 20.568, 38.148) (-12.852, 20.570, 38.158) ( 0.01, 0.01, 0.03) 185: angle ( 3.943, -2.997, 2.943) ( 3.946, -2.995, 2.944) ( 0.06, 0.05, 0.02) 185: torsion ( 0.102, -0.850, 0.492) ( 0.102, -0.850, 0.492) ( 0.00, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.846, 2.925, -0.061) ( -6.846, 2.925, -0.061) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-25.346, 18.925, -33.125) (-25.341, 18.930, -33.115) ( 0.02, 0.03, 0.03) 185: bond (-18.667, 18.966, -32.631) (-18.664, 18.968, -32.623) ( 0.01, 0.01, 0.03) 185: angle ( 3.528, 0.851, -1.525) ( 3.530, 0.852, -1.524) ( 0.06, 0.14, 0.06) 185: torsion ( 0.000, -0.208, -0.121) ( 0.000, -0.208, -0.121) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.207, -0.683, 1.153) (-10.207, -0.683, 1.153) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 6 # gradients 185: ok 7 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-124.901, 251.533, -128.003) (-124.865, 251.566, -127.974) ( 0.03, 0.01, 0.02) 185: bond (-241.892, 155.872, -136.876) (-241.868, 155.893, -136.855) ( 0.01, 0.01, 0.02) 185: angle ( 70.553, 74.197, -4.267) ( 70.564, 74.208, -4.258) ( 0.02, 0.02, 0.22) 185: torsion ( -4.351, 0.235, 7.936) ( -4.351, 0.234, 7.936) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 50.789, 21.230, 5.204) ( 50.790, 21.230, 5.204) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (103.796, -158.227, 60.957) (103.798, -158.154, 61.078) ( 0.00, 0.05, 0.20) 185: bond (177.662, -154.078, 115.966) (177.695, -154.065, 115.971) ( 0.02, 0.01, 0.00) 185: angle (-79.371, 2.427, -37.672) (-79.369, 2.439, -37.667) ( 0.00, 0.49, 0.01) 185: torsion ( 5.287, -6.260, -16.624) ( 5.287, -6.260, -16.625) ( 0.00, 0.00, 0.00) 185: oop ( 0.219, -0.317, -0.712) ( 0.185, -0.268, -0.601) ( 0.74, 1.57, 7.93) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 21.862, -52.031, -15.008) ( 21.866, -52.018, -15.006) ( 0.02, 0.03, 0.02) 185: bond ( -1.880, -40.652, -7.746) ( -1.881, -40.638, -7.745) ( 0.01, 0.03, 0.00) 185: angle (-29.923, 3.090, -8.952) (-29.920, 3.090, -8.950) ( 0.01, 0.00, 0.03) 185: torsion ( 2.863, 0.677, -4.249) ( 2.863, 0.677, -4.249) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 50.802, -15.147, 5.939) ( 50.803, -15.147, 5.938) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 43.159, 11.809, -5.068) ( 43.170, 11.813, -5.064) ( 0.03, 0.03, 0.08) 185: bond ( 36.898, 15.124, -16.150) ( 36.908, 15.126, -16.149) ( 0.03, 0.01, 0.01) 185: angle ( 6.027, -6.123, 8.042) ( 6.028, -6.120, 8.044) ( 0.02, 0.04, 0.03) 185: torsion ( 0.162, 2.832, 3.024) ( 0.162, 2.831, 3.023) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.072, -0.024, 0.017) ( 0.072, -0.024, 0.017) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 0.303, -0.949, 47.273) ( 0.306, -0.946, 47.286) ( 0.08, 0.24, 0.03) 185: bond ( -0.494, 7.245, 42.986) ( -0.494, 7.245, 42.999) ( 0.01, 0.00, 0.03) 185: angle ( -1.773, -6.965, 1.153) ( -1.770, -6.962, 1.153) ( 0.17, 0.04, 0.01) 185: torsion ( -1.143, -1.515, 0.242) ( -1.143, -1.515, 0.242) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.713, 0.287, 2.892) ( 3.714, 0.287, 2.892) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 88.097, -104.739, 97.655) ( 88.280, -104.887, 97.246) ( 0.21, 0.14, 0.42) 185: bond ( 21.237, -20.013, 15.611) ( 21.279, -19.990, 15.619) ( 0.20, 0.12, 0.06) 185: angle (101.256, -103.551, 78.175) (101.266, -103.532, 78.178) ( 0.01, 0.02, 0.00) 185: torsion ( -2.958, 4.240, 10.109) ( -2.958, 4.240, 10.110) ( 0.00, 0.00, 0.01) 185: oop ( -0.747, 1.091, 2.439) ( -0.616, 0.902, 2.017) ( 9.75, 17.37, 17.30) 185: vdw (-30.691, 13.494, -8.679) (-30.690, 13.494, -8.679) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 39.508, 46.688, -7.338) ( 39.476, 46.782, -7.144) ( 0.08, 0.20, 2.64) 185: bond ( 9.695, -4.494, 4.946) ( 9.718, -4.489, 4.951) ( 0.24, 0.11, 0.12) 185: angle ( 30.142, 50.853, -13.053) ( 30.144, 50.859, -13.052) ( 0.01, 0.01, 0.00) 185: torsion ( -0.506, 0.733, 1.657) ( -0.506, 0.733, 1.657) ( 0.00, 0.00, 0.02) 185: oop ( 0.263, -0.386, -0.867) ( 0.206, -0.303, -0.679) ( 1.49, 3.22, 16.24) 185: vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26) 185: bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01) 185: angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00) 185: torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01) 185: oop ( 0.265, -0.389, -0.867) ( 0.225, -0.331, -0.737) ( 1.04, 2.27, 11.28) 185: vdw (-74.605, -19.821, -5.352) (-74.603, -19.821, -5.352) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 8 # gradients 185: ok 9 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 79.151, -113.281, 196.799) ( 74.305, -106.332, 184.856) ( 6.12, 6.13, 6.07) 185: bond (101.517, -143.650, 249.265) (101.546, -143.623, 249.282) ( 0.03, 0.02, 0.01) 185: angle (-32.943, 45.373, -78.416) (-32.934, 45.383, -78.405) ( 0.03, 0.02, 0.01) 185: torsion ( -0.022, -0.007, -0.017) ( -0.021, -0.007, -0.016) ( 0.00, 0.00, 0.00) 185: oop ( 10.599, -14.997, 25.967) ( 5.714, -8.085, 13.995) (46.09, 46.09, 46.10) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-197.774, -4.633, 7.852) (-197.736, -7.194, 12.372) ( 0.02, 55.28, 57.56) 185: bond (-220.390, -0.005, 0.000) (-220.363, 0.015, 0.020) ( 0.01, 0.01, 0.00) 185: angle ( -0.050, -17.052, 29.460) ( -0.039, -17.041, 29.469) ( 0.05, 0.06, 0.03) 185: torsion ( 0.000, 0.010, -0.003) ( 0.000, 0.009, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( 0.000, 5.624, -9.738) ( 0.000, 3.032, -5.248) ( 0.00, 46.09, 46.11) 185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 35.790, 182.731, 7.817) ( 38.267, 181.903, 12.337) ( 6.92, 0.45, 57.83) 185: bond ( 73.413, 207.701, -0.104) ( 73.434, 207.728, -0.084) ( 0.03, 0.01, 0.21) 185: angle ( 16.533, -6.005, 29.483) ( 16.544, -5.994, 29.492) ( 0.07, 0.18, 0.03) 185: torsion ( 0.009, -0.004, 0.023) ( 0.010, -0.003, 0.023) ( 0.00, 0.00, 0.00) 185: oop ( -5.302, 1.878, -9.738) ( -2.858, 1.012, -5.248) (46.09, 46.09, 46.11) 185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 34.911, -98.106, -154.854) ( 37.386, -101.529, -151.827) ( 7.09, 3.49, 1.95) 185: bond ( 73.430, -103.943, -180.098) ( 73.451, -103.921, -180.073) ( 0.03, 0.02, 0.01) 185: angle ( 16.165, -22.410, 19.547) ( 16.176, -22.400, 19.557) ( 0.07, 0.05, 0.05) 185: torsion ( -0.002, 0.009, -0.006) ( -0.001, 0.009, -0.006) ( 0.00, 0.00, 0.00) 185: oop ( -5.297, 7.495, -6.490) ( -2.855, 4.040, -3.498) (46.10, 46.10, 46.10) 185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 31.635, 91.501, 0.054) ( 31.641, 91.514, 0.056) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.323, -0.114, -0.029) ( -0.320, -0.113, -0.027) ( 0.10, 0.00, 0.01) 185: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-28.211, -39.950, 69.376) (-28.206, -39.946, 69.386) ( 0.02, 0.01, 0.01) 185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.129, 0.063, 0.091) ( 0.132, 0.065, 0.091) ( 0.04, 0.01, 0.01) 185: torsion ( -0.000, 0.004, 0.002) ( 0.000, 0.004, 0.002) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 32.891, -45.899, -79.600) ( 32.897, -45.895, -79.590) ( 0.02, 0.01, 0.01) 185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) 185: angle ( 0.224, 0.070, -0.135) ( 0.227, 0.072, -0.134) ( 0.07, 0.01, 0.01) 185: torsion ( -0.000, -0.006, 0.004) ( 0.000, -0.006, 0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 81.326, -9.585, -5.836) ( 81.340, -9.581, -5.834) ( 0.02, 0.04, 0.04) 185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, 0.398, -0.043) ( 0.000, 0.401, -0.041) ( 0.00, 0.13, 0.01) 185: torsion ( -0.000, -0.000, -0.002) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-38.408, 31.439, 64.243) (-38.403, 31.445, 64.253) ( 0.01, 0.02, 0.02) 185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.071, -0.115, 0.094) ( 0.073, -0.112, 0.095) ( 0.01, 0.03, 0.01) 185: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-37.054, 19.007, -66.658) (-37.049, 19.013, -66.648) ( 0.01, 0.03, 0.02) 185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) 185: angle ( 0.061, -0.204, -0.143) ( 0.063, -0.202, -0.142) ( 0.01, 0.05, 0.01) 185: torsion ( 0.007, -0.002, -0.004) ( 0.007, -0.002, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 81.329, 9.798, 5.419) ( 81.343, 9.801, 5.423) ( 0.02, 0.03, 0.06) 185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, -0.204, -0.290) ( -0.000, -0.202, -0.287) ( 0.00, 0.04, 0.09) 185: torsion ( -0.000, 0.008, -0.005) ( -0.000, 0.008, -0.005) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) 185: angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01) 185: torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-38.542, -71.364, 5.090) (-38.538, -71.351, 5.094) ( 0.01, 0.02, 0.07) 185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) 185: angle ( 0.029, -0.011, 0.258) ( 0.031, -0.011, 0.261) ( 0.01, 0.00, 0.08) 185: torsion ( 0.014, -0.005, 0.009) ( 0.014, -0.005, 0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 10 # gradients 185: ok 11 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-459.477, 649.250, -1124.640) (-425.030, 600.544, -1040.261) ( 7.50, 7.50, 7.50) 185: bond (-267.083, 377.923, -654.760) (-267.073, 377.932, -654.759) ( 0.00, 0.00, 0.00) 185: angle (-117.641, 165.638, -286.837) (-117.636, 165.643, -286.831) ( 0.00, 0.00, 0.00) 185: torsion ( -0.050, -0.016, -0.038) ( -0.049, -0.016, -0.038) ( 0.00, 0.00, 0.00) 185: oop (-74.704, 105.704, -183.005) (-40.272, 56.984, -98.633) (46.09, 46.09, 46.10) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (909.379, -95.010, 164.381) (909.405, -76.714, 132.762) ( 0.00, 19.26, 19.24) 185: bond (886.759, -0.001, 0.004) (886.777, 0.015, 0.020) ( 0.00, 0.00, 0.01) 185: angle ( -0.046, -62.174, 107.620) ( -0.038, -62.166, 107.627) ( 0.04, 0.01, 0.01) 185: torsion ( 0.000, 0.022, -0.008) ( 0.000, 0.022, -0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -39.647, 68.632) ( 0.000, -21.376, 36.989) ( 0.00, 46.09, 46.11) 185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-248.852, -890.906, 164.380) (-266.049, -884.780, 132.762) ( 6.91, 0.69, 19.24) 185: bond (-296.159, -835.902, -0.100) (-296.142, -835.885, -0.084) ( 0.01, 0.00, 0.16) 185: angle ( 58.775, -20.921, 107.642) ( 58.783, -20.913, 107.649) ( 0.01, 0.04, 0.01) 185: torsion ( 0.022, -0.008, 0.053) ( 0.023, -0.008, 0.053) ( 0.00, 0.00, 0.00) 185: oop ( 37.373, -13.235, 68.633) ( 20.150, -7.136, 36.989) (46.09, 46.09, 46.11) 185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-249.014, 303.413, 853.488) (-266.195, 327.787, 832.430) ( 6.90, 8.03, 2.47) 185: bond (-295.509, 418.119, 723.951) (-295.493, 418.136, 723.968) ( 0.01, 0.00, 0.00) 185: angle ( 58.556, -82.647, 71.621) ( 58.564, -82.640, 71.629) ( 0.01, 0.01, 0.01) 185: torsion ( -0.004, 0.020, -0.014) ( -0.003, 0.021, -0.013) ( 0.00, 0.00, 0.00) 185: oop ( 37.330, -52.822, 45.737) ( 20.122, -28.473, 24.654) (46.10, 46.10, 46.10) 185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) 185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-28.241, -39.940, 69.370) (-28.237, -39.935, 69.380) ( 0.01, 0.01, 0.01) 185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.099, 0.069, 0.081) ( 0.101, 0.070, 0.082) ( 0.02, 0.01, 0.01) 185: torsion ( -0.000, 0.009, 0.005) ( 0.000, 0.009, 0.005) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 32.824, -45.896, -79.574) ( 32.829, -45.891, -79.564) ( 0.02, 0.01, 0.01) 185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) 185: angle ( 0.157, 0.082, -0.114) ( 0.159, 0.084, -0.113) ( 0.03, 0.01, 0.01) 185: torsion ( -0.000, -0.015, 0.009) ( 0.000, -0.015, 0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 81.326, -9.696, -5.838) ( 81.340, -9.693, -5.836) ( 0.02, 0.03, 0.05) 185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, 0.286, -0.043) ( 0.000, 0.289, -0.041) ( 0.00, 0.07, 0.01) 185: torsion ( -0.000, -0.000, -0.004) ( 0.000, 0.000, -0.003) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-38.399, 31.454, 64.238) (-38.395, 31.459, 64.249) ( 0.01, 0.02, 0.02) 185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.079, -0.100, 0.089) ( 0.081, -0.098, 0.090) ( 0.01, 0.02, 0.01) 185: torsion ( 0.000, -0.000, 0.000) ( 0.001, -0.000, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-37.018, 19.050, -66.648) (-37.014, 19.056, -66.638) ( 0.01, 0.03, 0.02) 185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) 185: angle ( 0.088, -0.157, -0.127) ( 0.090, -0.155, -0.126) ( 0.02, 0.03, 0.01) 185: torsion ( 0.016, -0.006, -0.010) ( 0.016, -0.006, -0.010) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 81.329, 9.860, 5.501) ( 81.343, 9.863, 5.504) ( 0.02, 0.03, 0.05) 185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, -0.153, -0.202) ( -0.000, -0.151, -0.199) ( 0.00, 0.03, 0.05) 185: torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) 185: angle ( 0.058, 0.135, 0.054) ( 0.059, 0.137, 0.055) ( 0.01, 0.02, 0.00) 185: torsion ( -0.020, -0.014, 0.000) ( -0.020, -0.014, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-38.494, -71.381, 5.049) (-38.490, -71.368, 5.051) ( 0.01, 0.02, 0.05) 185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) 185: angle ( 0.058, -0.021, 0.205) ( 0.060, -0.021, 0.207) ( 0.01, 0.00, 0.05) 185: torsion ( 0.033, -0.012, 0.020) ( 0.033, -0.012, 0.020) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 12 # gradients 185: ok 13 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-23.613, -2.210, 2.937) (-23.569, -2.180, 2.984) ( 0.18, 1.36, 1.58) 185: bond ( 37.054, -12.937, -8.013) ( 37.079, -12.911, -8.009) ( 0.07, 0.20, 0.05) 185: angle ( 8.962, 10.378, 2.516) ( 8.976, 10.387, 2.517) ( 0.16, 0.08, 0.05) 185: torsion ( 0.413, -0.973, 2.161) ( 0.413, -0.970, 2.180) ( 0.01, 0.23, 0.87) 185: oop ( -0.012, 0.041, -0.132) ( -0.010, 0.035, -0.109) ( 0.00, 0.03, 0.30) 185: vdw (-70.030, 1.280, 6.405) (-70.028, 1.279, 6.405) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( 5.393, 18.793, 11.158) ( 5.423, 18.875, 11.055) ( 0.56, 0.44, 0.92) 185: bond ( 33.675, -25.493, -10.735) ( 33.703, -25.470, -10.732) ( 0.08, 0.09, 0.03) 185: angle ( 5.674, -17.005, -6.268) ( 5.685, -16.993, -6.267) ( 0.19, 0.07, 0.03) 185: torsion ( -0.145, -0.448, 2.063) ( -0.145, -0.446, 2.082) ( 0.00, 0.09, 0.93) 185: oop ( 0.056, -0.262, 0.769) ( 0.047, -0.218, 0.643) ( 0.05, 1.13, 9.71) 185: vdw (-33.868, 62.001, 25.328) (-33.867, 62.002, 25.328) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 1.940, 56.571, 23.255) ( 1.997, 56.545, 23.470) ( 2.94, 0.05, 0.92) 185: bond (-19.349, -52.993, -17.882) (-19.321, -52.969, -17.878) ( 0.14, 0.04, 0.02) 185: angle ( 19.610, 45.310, 15.043) ( 19.622, 45.322, 15.044) ( 0.06, 0.03, 0.01) 185: torsion ( 0.402, -8.286, 20.372) ( 0.402, -8.283, 20.392) ( 0.01, 0.03, 0.10) 185: oop ( -0.091, 0.393, -1.144) ( -0.076, 0.328, -0.954) ( 0.14, 2.57, 16.66) 185: vdw ( 1.369, 72.147, 6.866) ( 1.370, 72.148, 6.866) ( 0.11, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-27.138, -3.592, -19.127) (-27.058, -4.344, -18.348) ( 0.30, 20.92, 4.08) 185: bond (-50.594, 14.579, 8.252) (-50.560, 14.605, 8.256) ( 0.07, 0.18, 0.05) 185: angle (-30.588, -25.587, 20.635) (-30.571, -25.572, 20.639) ( 0.06, 0.06, 0.02) 185: torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08) 185: oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52) 185: vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48) 185: bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02) 185: angle (-15.456, -7.499, -1.323) (-15.444, -7.487, -1.321) ( 0.08, 0.16, 0.14) 185: torsion ( 4.465, -13.505, 34.153) ( 4.466, -13.502, 34.172) ( 0.00, 0.02, 0.06) 185: oop ( 0.262, -1.152, 3.243) ( 0.219, -0.958, 2.700) ( 1.13, 16.82, 16.74) 185: vdw ( 19.269, -64.822, -22.834) ( 19.270, -64.821, -22.833) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-12.291, -27.965, -12.989) (-12.245, -27.951, -12.903) ( 0.37, 0.05, 0.66) 185: bond ( 44.261, 36.517, 8.020) ( 44.289, 36.540, 8.023) ( 0.06, 0.06, 0.04) 185: angle (-13.442, -1.258, 0.913) (-13.431, -1.246, 0.915) ( 0.08, 0.94, 0.13) 185: torsion ( -0.065, 2.436, -2.077) ( -0.065, 2.438, -2.058) ( 0.00, 0.09, 0.91) 185: oop ( -0.038, 0.156, -0.397) ( -0.032, 0.132, -0.334) ( 0.02, 0.39, 2.46) 185: vdw (-43.007, -65.816, -19.449) (-43.007, -65.815, -19.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-25.860, -1.136, 338.779) (-25.614, 0.247, 337.431) ( 0.95, 121.78, 0.40) 185: bond ( 65.767, 140.323, 186.598) ( 65.806, 140.339, 186.620) ( 0.06, 0.01, 0.01) 185: angle (-41.279, 19.132, 42.502) (-41.263, 19.142, 42.512) ( 0.04, 0.05, 0.02) 185: torsion (-46.293, -174.861, 111.475) (-46.292, -174.854, 111.480) ( 0.00, 0.00, 0.00) 185: oop ( -1.261, -6.768, 7.409) ( -1.070, -5.418, 6.024) (15.15, 19.95, 18.69) 185: vdw ( -2.796, 21.037, -9.205) ( -2.795, 21.038, -9.205) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 2.007, -141.218, -337.027) ( 1.906, -139.418, -337.650) ( 5.02, 1.27, 0.18) 185: bond (-148.647, -41.584, -55.210) (-148.617, -41.572, -55.173) ( 0.02, 0.03, 0.07) 185: angle (150.718, -65.909, -63.785) (150.744, -65.902, -63.775) ( 0.02, 0.01, 0.02) 185: torsion (-23.473, 13.213, -231.721) (-23.472, 13.218, -231.720) ( 0.00, 0.04, 0.00) 185: oop ( 1.005, -10.683, 4.518) ( 0.847, -8.909, 3.846) (15.73, 16.60, 14.87) 185: vdw ( 22.404, -36.254, 9.172) ( 22.405, -36.253, 9.172) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-40.105, 25.157, -120.469) (-40.036, 24.105, -119.861) ( 0.17, 4.18, 0.50) 185: bond ( 30.421, -42.975, -81.162) ( 30.425, -42.968, -81.138) ( 0.01, 0.02, 0.03) 185: angle (-97.973, -21.203, -25.506) (-97.964, -21.203, -25.506) ( 0.01, 0.00, 0.00) 185: torsion ( -6.259, 116.531, -64.058) ( -6.259, 116.532, -64.058) ( 0.00, 0.00, 0.00) 185: oop ( -0.265, 5.425, -2.973) ( -0.209, 4.364, -2.389) ( 1.47, 19.56, 19.62) 185: vdw ( 33.971, -32.620, 53.230) ( 33.972, -32.619, 53.231) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 91.167, 5.416, 71.329) ( 91.166, 4.769, 71.373) ( 0.00, 11.95, 0.06) 185: bond (226.913, -56.230, -30.230) (226.943, -56.204, -30.227) ( 0.01, 0.05, 0.01) 185: angle (-194.316, 65.945, -70.440) (-194.300, 65.958, -70.436) ( 0.01, 0.02, 0.01) 185: torsion ( 32.606, -18.848, 156.550) ( 32.607, -18.846, 156.563) ( 0.00, 0.01, 0.01) 185: oop ( 0.229, 4.708, -0.230) ( 0.181, 4.020, -0.205) ( 1.09, 14.62, 0.56) 185: vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97) 185: bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10) 185: angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00) 185: torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02) 185: oop ( -0.069, -0.913, -3.501) ( -0.065, -0.731, -2.856) ( 0.03, 16.60, 18.45) 185: vdw ( -0.146, -12.555, -5.360) ( -0.146, -12.555, -5.360) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-93.468, -119.866, 38.940) (-93.411, -119.855, 38.827) ( 0.06, 0.01, 0.29) 185: bond (-186.226, -17.199, -4.867) (-186.184, -17.162, -4.865) ( 0.02, 0.21, 0.05) 185: angle (100.853, -104.886, -7.299) (100.869, -104.868, -7.296) ( 0.02, 0.02, 0.04) 185: torsion ( -3.809, 9.448, 48.069) ( -3.809, 9.448, 48.091) ( 0.00, 0.01, 0.04) 185: oop ( -0.012, 0.289, 1.060) ( -0.013, 0.245, 0.920) ( 0.00, 1.28, 13.28) 185: vdw ( -4.274, -7.518, 1.976) ( -4.274, -7.518, 1.977) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 3.335, 288.444, -76.170) ( 3.362, 288.525, -75.893) ( 0.82, 0.03, 0.36) 185: bond ( 4.828, 149.615, -23.114) ( 4.856, 149.648, -23.113) ( 0.59, 0.02, 0.01) 185: angle ( 58.584, 79.414, -45.322) ( 58.600, 79.429, -45.321) ( 0.03, 0.02, 0.00) 185: torsion ( -0.800, 11.926, -13.399) ( -0.800, 11.927, -13.378) ( 0.02, 0.01, 0.16) 185: oop ( 0.110, -0.159, -1.678) ( 0.091, -0.129, -1.424) ( 0.21, 0.48, 15.12) 185: vdw (-59.388, 47.647, 7.343) (-59.386, 47.650, 7.343) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 97.961, 147.551, 113.911) ( 98.001, 147.592, 113.202) ( 0.04, 0.03, 0.62) 185: bond (-154.829, 111.469, -0.872) (-154.804, 111.501, -0.871) ( 0.02, 0.03, 0.09) 185: angle (248.150, 36.634, 82.756) (248.166, 36.648, 82.756) ( 0.01, 0.04, 0.00) 185: torsion ( -1.838, -9.032, 27.518) ( -1.838, -9.032, 27.541) ( 0.02, 0.00, 0.08) 185: oop ( -0.039, 0.000, 3.201) ( -0.040, -0.006, 2.469) ( 0.00, 0.00, 22.88) 185: vdw ( 6.518, 8.480, 1.307) ( 6.518, 8.480, 1.307) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (-105.638, -92.389, 26.667) (-105.524, -92.343, 27.540) ( 0.11, 0.05, 3.28) 185: bond ( 53.724, -43.269, -13.811) ( 53.752, -43.241, -13.809) ( 0.05, 0.06, 0.01) 185: angle (-150.033, -101.179, -4.308) (-150.019, -101.165, -4.309) ( 0.01, 0.01, 0.01) 185: torsion (-12.547, -1.115, 45.037) (-12.546, -1.115, 45.061) ( 0.00, 0.01, 0.05) 185: oop ( -0.413, 0.024, -4.236) ( -0.342, 0.027, -3.386) ( 2.93, 0.01, 20.05) 185: vdw ( 3.631, 53.150, 3.984) ( 3.631, 53.151, 3.984) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-73.437, 0.837, 32.603) (-73.425, 0.887, 32.365) ( 0.02, 4.21, 0.73) 185: bond ( 50.547, -70.937, -15.049) ( 50.574, -70.910, -15.048) ( 0.05, 0.04, 0.01) 185: angle (-70.177, 42.637, 8.768) (-70.165, 42.649, 8.768) ( 0.02, 0.03, 0.00) 185: torsion ( 3.371, -2.144, 22.650) ( 3.371, -2.143, 22.671) ( 0.02, 0.02, 0.09) 185: oop ( 0.179, -0.069, 1.564) ( 0.150, -0.060, 1.303) ( 0.52, 0.07, 16.70) 185: vdw (-57.357, 31.349, 14.670) (-57.356, 31.350, 14.670) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-38.012, 1.098, 26.556) (-37.969, 1.136, 26.591) ( 0.11, 3.43, 0.13) 185: bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04) 185: angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00) 185: torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09) 185: oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11) 185: vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -6.612, -14.388, 4.623) ( -6.583, -14.337, 4.539) ( 0.44, 0.35, 1.82) 185: bond (-23.301, 24.678, 5.043) (-23.273, 24.703, 5.044) ( 0.12, 0.10, 0.02) 185: angle ( 23.724, 18.525, -0.135) ( 23.734, 18.539, -0.135) ( 0.04, 0.08, 0.00) 185: torsion ( 0.087, -0.016, 3.427) ( 0.087, -0.016, 3.448) ( 0.00, 0.00, 0.62) 185: oop ( 0.058, -0.061, 0.636) ( 0.049, -0.051, 0.530) ( 0.06, 0.06, 6.75) 185: vdw ( -7.180, -57.513, -4.349) ( -7.180, -57.512, -4.349) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 11.714, 20.273, 5.442) ( 11.764, 20.303, 5.582) ( 0.43, 0.14, 2.59) 185: bond ( 3.716, 51.056, 3.270) ( 3.743, 51.083, 3.271) ( 0.71, 0.05, 0.02) 185: angle (-53.611, 15.132, 7.002) (-53.599, 15.144, 7.002) ( 0.02, 0.08, 0.00) 185: torsion ( 1.337, -0.581, 6.526) ( 1.337, -0.581, 6.547) ( 0.01, 0.01, 0.32) 185: oop ( -0.057, 0.060, -0.698) ( -0.047, 0.050, -0.579) ( 0.06, 0.06, 8.29) 185: vdw ( 60.329, -45.394, -10.659) ( 60.330, -45.393, -10.659) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 85.817, 0.348, 2.069) ( 85.847, 0.385, 2.035) ( 0.04, 1.29, 1.64) 185: bond (-102.276, 22.499, 12.095) (-102.251, 22.527, 12.096) ( 0.02, 0.13, 0.01) 185: angle (114.983, 0.338, -13.795) (114.997, 0.349, -13.795) ( 0.01, 0.36, 0.00) 185: torsion ( 3.315, 2.200, 13.926) ( 3.315, 2.200, 13.947) ( 0.01, 0.01, 0.15) 185: oop ( 0.081, 0.015, 0.475) ( 0.070, 0.011, 0.419) ( 0.09, 0.01, 2.68) 185: vdw ( 69.714, -24.704, -10.632) ( 69.716, -24.702, -10.632) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-66.238, 22.367, 95.317) (-66.197, 22.317, 95.067) ( 0.06, 0.22, 0.26) 185: bond ( 55.099, -110.431, 101.265) ( 55.118, -110.408, 101.284) ( 0.03, 0.02, 0.02) 185: angle (-100.710, 88.879, -129.473) (-100.696, 88.891, -129.464) ( 0.01, 0.01, 0.01) 185: torsion (-18.856, 33.146, 127.144) (-18.854, 33.148, 127.149) ( 0.01, 0.01, 0.00) 185: oop ( -0.022, 0.319, 1.038) ( -0.016, 0.233, 0.756) ( 0.01, 2.77, 27.17) 185: vdw ( -1.750, 10.454, -4.658) ( -1.749, 10.454, -4.658) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 10.945, -26.557, 21.043) ( 10.974, -26.528, 21.072) ( 0.26, 0.11, 0.14) 185: bond ( 78.061, -32.255, -59.087) ( 78.080, -32.237, -59.068) ( 0.02, 0.05, 0.03) 185: angle (-71.166, -17.158, 58.672) (-71.158, -17.148, 58.681) ( 0.01, 0.05, 0.02) 185: torsion ( 16.636, 5.460, 15.588) ( 16.636, 5.461, 15.588) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-12.585, 17.395, 5.870) (-12.584, 17.396, 5.870) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 33.427, -21.864, 6.423) ( 33.457, -21.835, 6.452) ( 0.09, 0.13, 0.45) 185: bond (-69.515, -53.766, 16.940) (-69.496, -53.748, 16.959) ( 0.03, 0.03, 0.11) 185: angle (104.511, 2.138, -2.504) (104.521, 2.147, -2.495) ( 0.01, 0.41, 0.34) 185: torsion ( 7.290, -4.506, 14.180) ( 7.291, -4.505, 14.182) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) 185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) 185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) 185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) 185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) 185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) 185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) 185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) 185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) 185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) 185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) 185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) 185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) 185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) 185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) 185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) 185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) 185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) 185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) 185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) 185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) 185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) 185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) 185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) 185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) 185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) 185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) 185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) 185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) 185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) 185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) 185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) 185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) 185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) 185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) 185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) 185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) 185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) 185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) 185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) 185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) 185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01) 185: angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08) 185: torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23) 185: bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01) 185: angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03) 185: torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07) 185: oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16) 185: vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) 185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) 185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) 185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) 185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) 185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) 185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) 185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) 185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) 185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) 185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) 185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) 185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) 185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) 185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) 185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) 185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) 185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) 185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) 185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) 185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) 185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) 185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) 185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) 185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) 185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) 185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) 185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) 185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) 185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) 185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) 185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) 185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) 185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) 185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) 185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) 185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) 185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) 185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) 185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) 185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) 185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) 185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) 185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) 185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) 185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) 185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) 185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) 185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) 185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) 185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) 185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) 185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) 185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) 185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) 185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) 185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) 185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) 185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) 185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) 185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) 185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) 185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) 185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) 185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) 185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) 185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) 185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) 185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) 185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) 185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) 185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) 185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) 185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) 185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) 185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) 185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) 185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) 185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) 185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) 185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) 185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) 185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) 185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) 185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) 185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) 185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) 185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) 185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) 185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) 185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) 185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) 185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) 185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) 185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) 185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) 185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) 185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) 185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) 185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) 185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) 185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) 185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) 185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) 185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) 185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) 185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) 185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) 185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) 185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) 185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) 185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) 185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 14 # gradients 185: ok 15 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) 185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) 185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) 185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) 185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) 185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) 185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) 185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) 185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) 185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) 185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) 185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) 185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) 185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) 185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) 185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) 185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) 185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) 185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) 185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) 185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) 185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) 185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) 185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) 185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) 185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) 185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) 185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) 185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) 185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) 185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) 185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) 185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) 185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) 185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) 185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) 185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) 185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) 185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) 185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) 185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) 185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) 185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) 185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) 185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) 185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) 185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) 185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) 185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) 185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) 185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) 185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) 185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) 185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) 185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) 185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) 185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) 185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) 185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) 185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) 185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) 185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) 185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) 185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) 185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) 185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) 185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) 185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) 185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) 185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) 185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) 185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) 185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) 185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) 185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) 185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) 185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) 185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) 185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) 185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) 185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) 185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) 185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) 185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) 185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) 185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) 185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) 185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) 185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) 185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) 185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) 185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) 185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) 185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) 185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) 185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) 185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) 185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) 185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) 185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) 185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) 185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) 185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) 185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) 185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) 185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) 185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) 185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) 185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 16 # gradients 185: ok 17 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) 185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) 185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) 185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) 185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) 185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) 185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) 185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) 185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) 185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) 185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) 185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) 185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) 185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) 185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) 185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) 185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) 185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) 185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) 185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) 185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) 185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) 185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) 185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) 185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) 185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) 185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) 185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) 185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) 185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) 185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) 185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) 185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) 185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) 185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) 185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) 185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) 185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) 185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) 185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) 185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) 185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) 185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) 185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) 185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) 185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) 185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) 185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) 185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) 185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) 185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) 185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) 185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) 185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) 185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) 185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) 185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) 185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) 185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) 185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) 185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) 185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) 185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) 185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) 185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) 185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) 185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) 185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) 185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) 185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) 185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) 185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) 185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) 185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) 185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) 185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) 185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) 185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) 185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) 185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) 185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) 185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) 185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) 185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) 185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) 185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) 185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) 185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) 185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) 185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) 185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) 185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) 185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) 185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) 185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) 185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) 185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) 185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) 185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) 185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) 185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) 185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) 185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) 185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) 185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) 185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) 185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) 185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) 185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) 185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) 185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) 185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) 185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) 185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) 185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) 185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) 185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) 185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) 185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) 185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) 185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) 185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) 185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) 185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) 185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) 185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) 185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) 185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) 185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) 185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) 185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) 185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) 185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) 185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) 185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) 185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) 185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) 185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) 185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) 185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) 185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) 185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) 185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) 185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) 185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) 185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) 185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) 185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) 185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) 185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) 185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) 185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) 185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) 185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) 185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) 185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) 185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) 185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) 185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) 185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) 185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) 185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) 185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) 185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) 185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) 185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) 185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) 185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) 185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) 185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) 185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) 185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) 185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) 185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) 185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) 185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) 185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) 185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) 185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) 185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) 185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) 185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) 185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) 185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) 185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) 185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) 185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) 185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) 185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) 185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) 185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) 185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) 185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) 185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 18 # gradients 185: ok 19 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) 185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) 185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) 185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) 185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) 185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) 185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) 185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) 185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) 185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) 185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) 185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) 185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) 185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) 185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) 185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) 185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) 185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) 185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) 185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) 185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) 185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) 185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) 185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) 185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) 185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) 185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) 185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) 185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) 185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) 185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) 185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) 185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) 185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) 185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) 185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) 185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) 185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) 185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) 185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) 185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) 185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) 185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) 185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) 185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) 185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) 185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) 185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) 185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) 185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) 185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) 185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) 185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) 185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) 185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) 185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) 185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) 185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) 185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) 185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) 185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) 185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) 185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) 185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) 185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) 185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) 185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) 185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) 185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) 185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) 185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) 185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) 185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) 185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) 185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) 185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) 185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) 185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) 185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) 185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) 185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) 185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) 185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) 185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) 185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) 185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) 185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) 185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) 185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) 185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) 185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) 185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) 185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) 185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) 185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) 185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) 185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) 185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) 185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) 185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) 185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) 185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) 185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 20 # gradients 185: ok 21 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) 185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) 185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) 185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) 185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) 185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) 185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) 185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) 185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) 185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) 185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) 185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) 185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) 185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) 185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) 185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) 185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) 185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) 185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) 185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) 185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) 185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) 185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) 185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) 185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) 185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) 185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) 185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) 185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) 185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) 185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) 185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) 185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) 185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) 185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) 185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) 185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) 185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) 185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) 185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) 185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) 185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) 185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) 185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) 185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) 185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) 185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) 185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) 185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) 185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) 185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) 185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) 185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) 185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) 185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) 185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) 185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) 185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) 185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) 185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) 185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) 185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) 185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) 185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) 185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) 185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) 185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) 185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) 185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) 185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) 185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) 185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) 185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) 185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) 185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) 185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) 185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) 185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) 185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) 185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) 185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) 185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) 185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) 185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) 185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) 185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) 185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) 185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) 185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) 185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) 185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) 185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) 185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) 185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) 185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) 185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) 185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) 185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) 185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) 185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) 185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) 185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) 185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) 185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) 185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) 185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) 185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) 185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) 185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) 185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) 185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) 185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) 185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) 185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) 185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) 185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) 185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) 185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) 185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) 185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) 185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) 185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) 185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) 185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) 185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) 185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) 185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) 185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) 185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) 185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) 185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) 185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) 185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) 185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) 185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) 185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) 185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) 185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) 185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) 185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) 185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) 185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) 185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) 185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) 185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) 185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) 185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) 185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) 185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) 185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) 185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) 185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) 185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) 185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) 185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) 185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) 185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) 185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) 185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) 185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) 185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) 185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) 185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) 185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) 185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) 185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) 185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) 185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) 185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) 185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) 185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) 185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) 185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) 185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) 185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) 185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) 185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) 185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) 185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) 185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) 185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) 185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) 185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) 185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) 185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) 185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) 185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) 185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) 185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) 185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) 185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) 185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) 185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) 185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) 185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) 185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) 185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) 185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) 185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) 185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) 185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) 185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) 185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) 185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) 185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) 185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) 185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) 185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) 185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) 185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) 185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) 185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) 185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) 185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) 185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) 185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) 185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) 185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) 185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) 185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) 185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) 185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) 185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) 185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) 185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) 185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) 185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) 185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) 185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) 185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) 185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) 185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) 185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) 185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) 185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 22 # gradients 185: ok 23 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) 185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) 185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) 185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) 185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) 185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) 185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) 185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) 185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) 185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) 185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) 185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) 185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) 185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) 185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) 185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) 185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) 185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) 185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) 185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) 185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) 185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) 185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) 185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) 185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) 185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) 185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) 185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) 185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) 185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) 185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) 185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) 185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) 185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) 185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) 185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) 185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) 185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) 185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) 185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) 185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) 185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) 185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) 185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) 185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) 185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) 185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) 185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) 185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) 185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) 185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) 185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) 185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) 185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) 185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) 185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) 185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) 185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) 185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) 185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) 185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) 185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) 185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) 185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) 185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) 185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) 185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) 185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) 185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) 185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) 185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) 185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) 185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) 185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) 185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) 185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) 185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) 185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) 185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) 185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) 185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) 185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) 185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) 185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) 185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) 185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) 185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) 185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) 185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) 185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) 185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) 185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) 185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) 185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) 185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) 185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) 185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) 185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) 185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) 185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) 185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) 185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) 185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) 185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) 185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) 185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) 185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) 185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) 185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) 185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) 185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) 185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) 185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) 185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) 185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) 185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) 185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) 185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) 185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) 185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) 185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) 185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) 185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) 185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) 185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) 185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) 185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) 185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) 185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) 185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) 185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) 185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) 185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) 185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) 185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) 185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) 185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) 185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) 185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) 185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) 185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) 185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) 185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) 185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) 185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) 185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) 185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) 185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) 185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) 185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) 185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) 185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) 185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) 185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) 185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) 185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) 185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) 185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) 185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) 185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) 185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) 185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) 185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) 185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) 185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) 185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) 185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) 185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) 185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) 185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) 185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) 185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) 185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) 185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) 185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) 185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) 185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) 185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) 185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 24 # gradients 185: ok 25 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) 185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) 185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) 185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) 185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) 185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) 185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) 185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) 185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) 185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) 185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) 185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) 185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) 185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) 185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) 185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) 185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) 185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) 185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) 185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) 185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) 185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) 185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) 185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) 185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) 185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) 185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) 185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) 185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) 185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) 185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) 185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) 185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) 185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) 185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) 185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) 185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) 185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) 185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) 185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) 185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) 185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) 185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) 185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) 185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) 185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) 185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) 185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) 185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) 185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) 185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) 185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) 185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) 185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) 185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) 185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) 185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) 185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) 185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) 185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) 185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) 185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) 185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) 185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) 185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) 185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) 185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) 185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) 185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) 185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) 185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) 185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) 185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) 185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) 185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) 185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) 185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) 185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) 185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) 185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) 185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) 185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) 185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) 185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) 185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) 185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) 185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) 185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) 185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) 185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) 185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) 185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) 185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) 185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) 185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) 185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) 185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) 185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) 185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) 185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) 185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) 185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) 185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) 185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) 185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) 185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) 185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) 185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) 185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) 185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) 185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) 185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) 185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) 185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) 185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) 185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) 185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) 185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) 185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) 185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) 185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) 185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) 185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) 185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) 185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) 185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) 185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) 185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) 185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) 185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) 185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) 185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) 185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) 185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) 185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) 185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) 185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) 185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) 185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) 185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) 185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) 185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) 185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) 185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) 185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) 185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) 185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) 185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) 185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) 185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) 185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) 185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) 185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) 185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) 185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) 185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) 185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) 185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) 185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) 185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) 185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) 185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) 185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 26 # gradients 185: ok 27 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) 185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) 185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) 185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) 185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) 185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) 185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) 185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) 185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) 185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) 185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) 185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) 185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) 185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) 185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) 185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) 185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) 185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) 185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) 185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) 185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) 185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) 185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) 185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) 185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) 185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) 185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) 185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) 185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) 185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) 185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) 185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) 185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) 185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) 185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) 185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) 185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) 185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) 185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) 185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) 185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) 185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) 185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) 185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) 185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) 185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) 185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) 185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) 185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) 185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) 185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) 185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) 185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) 185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) 185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) 185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) 185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) 185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) 185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) 185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) 185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) 185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) 185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) 185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) 185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) 185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) 185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) 185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) 185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) 185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) 185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) 185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) 185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) 185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) 185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) 185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) 185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) 185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) 185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) 185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) 185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) 185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) 185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) 185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) 185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) 185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) 185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) 185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) 185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) 185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) 185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) 185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) 185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) 185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) 185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) 185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) 185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) 185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) 185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) 185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) 185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) 185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) 185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) 185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) 185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) 185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) 185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) 185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) 185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) 185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) 185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) 185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) 185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) 185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) 185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) 185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) 185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) 185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) 185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) 185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) 185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) 185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) 185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) 185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) 185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) 185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) 185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) 185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) 185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) 185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) 185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) 185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) 185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) 185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) 185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) 185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) 185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) 185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) 185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) 185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) 185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) 185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) 185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) 185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) 185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) 185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) 185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) 185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) 185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) 185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) 185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) 185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) 185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) 185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) 185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) 185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) 185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) 185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) 185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) 185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) 185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) 185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) 185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) 185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) 185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) 185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) 185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) 185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 28 # gradients 185: ok 29 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) 185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) 185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) 185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) 185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) 185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) 185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) 185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) 185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) 185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) 185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) 185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) 185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) 185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) 185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) 185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) 185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) 185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) 185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) 185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) 185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) 183: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) 183: electro ( -0.048, 0.362, 0.971) ( -0.048, 0.362, 0.971) ( 0.00, 0.00, 0.00) 183: 18 ( 4.901, -9.780, -7.635) ( 4.906, -9.775, -7.629) ( 0.12, 0.05, 0.07) 183: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) 183: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) 183: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) 183: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) 183: electro ( 0.296, -0.282, -0.155) ( 0.296, -0.282, -0.155) ( 0.00, 0.00, 0.00) 183: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) 183: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) 183: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) 183: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) 183: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 (-13.410, 36.890, -6.616) (-13.231, 36.875, -7.066) ( 1.34, 0.04, 6.81) 183: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) 183: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) 183: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) 183: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) 183: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) 183: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) 183: electro ( 2.129, -0.052, 0.444) ( 2.129, -0.052, 0.444) ( 0.00, 0.00, 0.00) 183: 21 (-27.162, 29.352, -13.784) (-27.190, 29.364, -13.696) ( 0.10, 0.04, 0.64) 183: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) 183: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) 183: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) 183: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) 183: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) 183: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) 183: electro ( 1.398, -1.371, 0.911) ( 1.398, -1.371, 0.911) ( 0.00, 0.00, 0.00) 183: 22 ( 25.373, -3.530, 11.099) ( 25.354, -3.518, 11.172) ( 0.08, 0.35, 0.65) 183: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) 183: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) 183: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) 183: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) 183: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) 183: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) 183: electro ( 0.200, -0.470, 0.097) ( 0.200, -0.470, 0.097) ( 0.00, 0.00, 0.00) 183: 23 (-25.753, -35.180, -7.611) (-25.763, -35.169, -7.561) ( 0.04, 0.03, 0.66) 183: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) 185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) 185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) 185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) 185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) 185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) 185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) 185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) 185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) 185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) 185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) 185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) 185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) 185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) 185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) 185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) 185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) 185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) 185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) 185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) 185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) 185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) 185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) 185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) 185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) 185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) 185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) 185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) 185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) 185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) 185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) 185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) 185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) 185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) 185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) 185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) 185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) 185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) 185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) 185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) 185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) 185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) 185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) 185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) 185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) 185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) 185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) 185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) 185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) 185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) 185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) 185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) 185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) 185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) 185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) 185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) 183: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) 183: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) 183: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) 183: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) 183: electro ( -0.795, -0.886, -0.241) ( -0.795, -0.886, -0.241) ( 0.00, 0.00, 0.00) 183: 24 ( -0.951, 42.977, -2.589) ( -0.872, 42.973, -2.760) ( 7.57, 0.01, 6.61) 183: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) 183: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) 183: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) 183: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) 183: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) 183: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) 183: electro ( -3.281, 1.124, -1.446) ( -3.281, 1.124, -1.446) ( 0.00, 0.00, 0.00) 183: 25 ( 2.353, -57.543, 5.157) ( 2.241, -57.512, 5.467) ( 4.76, 0.05, 5.99) 183: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) 183: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) 183: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) 183: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) 183: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) 183: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) 183: electro ( 0.340, 1.560, 0.515) ( 0.340, 1.560, 0.515) ( 0.00, 0.00, 0.00) 183: 26 (-24.471, -19.645, -3.911) (-24.482, -19.634, -3.861) ( 0.04, 0.05, 1.28) 183: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) 183: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) 183: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) 183: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) 183: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) 183: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) 183: electro ( -0.082, 0.233, -0.042) ( -0.082, 0.233, -0.042) ( 0.00, 0.00, 0.00) 183: 27 ( 41.711, 24.030, 14.411) ( 41.729, 24.033, 14.383) ( 0.04, 0.01, 0.19) 183: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) 183: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) 183: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) 183: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) 183: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) 183: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) 183: electro ( 0.440, 0.358, 0.107) ( 0.440, 0.358, 0.107) ( 0.00, 0.00, 0.00) 183: 28 ( 11.710, -34.700, 6.799) ( 11.713, -34.692, 6.813) ( 0.02, 0.02, 0.21) 183: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) 183: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) 183: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) 183: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) 183: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) 183: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) 185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) 185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) 185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) 185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) 185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) 185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) 185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) 185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) 185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) 185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) 185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) 185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) 185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) 185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) 185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) 185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) 185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) 185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) 185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) 185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) 185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) 185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) 185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) 185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) 185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) 185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) 185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) 185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) 185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) 185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) 185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) 185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) 185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) 185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) 185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) 185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) 185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) 185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) 185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) 185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) 185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) 185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) 185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) 185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) 185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) 185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) 185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) 185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) 185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) 185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) 185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) 185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) 185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) 185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 30 # gradients 185: ok 31 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) 185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) 185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) 185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) 185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) 185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) 185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) 185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) 185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) 185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) 185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) 185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) 185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) 185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) 185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) 185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) 185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) 185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) 185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) 185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) 185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) 185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) 185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) 185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) 185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) 185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) 185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) 185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) 185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) 185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) 185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) 185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) 185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) 185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) 185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) 185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) 185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) 185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) 185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) 185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) 185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) 185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) 185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) 185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) 185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( 0.061, -1.307, 0.124) ( 0.061, -1.307, 0.124) ( 0.00, 0.00, 0.00) 183: 29 ( 15.903, 4.286, 5.958) ( 15.892, 4.291, 6.006) ( 0.07, 0.11, 0.81) 183: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) 183: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) 183: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) 183: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) 183: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) 183: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) 183: electro ( -1.166, -0.288, -0.392) ( -1.166, -0.288, -0.392) ( 0.00, 0.00, 0.00) 183: 30 ( -2.074, 31.175, -2.945) ( -2.064, 31.180, -2.953) ( 0.46, 0.02, 0.26) 183: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) 183: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) 183: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) 183: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) 183: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) 183: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) 183: electro ( 0.391, -0.425, 0.188) ( 0.391, -0.425, 0.188) ( 0.00, 0.00, 0.00) 183: 31 ( -1.650, -0.829, 5.649) ( -1.630, -0.826, 5.618) ( 1.18, 0.22, 0.55) 183: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) 183: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) 183: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) 183: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) 183: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) 183: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) 183: electro ( -0.297, -0.187, -0.080) ( -0.297, -0.187, -0.080) ( 0.00, 0.00, 0.00) 183: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) 183: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) 183: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) 183: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) 183: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) 183: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) 183: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) 183: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) 183: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) 183: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) 183: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) 183: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) 185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) 185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) 185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) 185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) 185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) 185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) 185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) 185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) 185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) 185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) 185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) 185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) 185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) 185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) 185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) 185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) 185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) 185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) 185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) 185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) 185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) 185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) 185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) 185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) 185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) 185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) 185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) 185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) 185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) 185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) 185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) 185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) 185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) 185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) 185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) 185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) 185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) 185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) 185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) 185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) 185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) 185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) 185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) 185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) 185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) 185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) 185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) 185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) 185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) 185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) 185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) 183: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) 183: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) 183: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) 183: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) 183: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) 183: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) 183: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) 183: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) 183: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) 183: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) 183: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) 183: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) 183: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) 183: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) 183: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) 183: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) 183: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) 183: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) 183: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) 183: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) 183: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) 185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) 185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) 185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) 185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) 185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) 185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) 185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) 185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) 185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) 185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) 185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) 185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) 185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) 185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) 185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) 185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) 185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) 185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) 185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) 185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) 185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) 185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) 185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) 185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) 185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) 185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 32 # gradients 185: ok 33 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) 185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) 185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) 185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) 185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) 185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) 185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) 185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) 185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) 185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) 185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) 185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) 185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) 185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) 185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) 185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) 185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) 185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) 185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) 185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) 185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) 185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) 185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) 185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) 185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) 185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) 185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) 185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) 185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) 185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) 185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) 185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) 185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) 185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) 185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) 185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) 185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) 185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) 185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) 185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) 185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) 185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) 185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) 185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) 185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) 185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) 185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) 185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) 185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) 185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) 185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) 185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) 185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) 185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) 185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) 185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) 185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) 185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) 185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) 185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) 185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) 185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) 185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) 185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) 185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) 185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) 185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) 185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) 185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) 185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) 185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) 185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) 185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) 185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) 185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) 185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) 185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) 185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) 185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) 185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) 185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) 185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) 185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) 185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) 185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) 185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) 185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) 185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) 185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) 185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) 185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) 185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) 185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) 185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) 185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) 185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) 185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) 185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) 185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) 185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) 185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) 185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) 185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) 185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) 183: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) 183: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) 183: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) 183: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) 183: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) 183: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) 183: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) 183: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) 183: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) 183: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) 183: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) 183: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) 183: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) 183: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) 183: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) 183: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) 183: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) 183: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) 183: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) 183: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) 183: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 45 ( 7.917, 7.582, 1.982) ( 7.919, 7.587, 1.972) ( 0.03, 0.06, 0.48) 183: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) 183: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) 183: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) 183: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) 185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) 185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) 185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) 185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) 185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) 185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) 185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) 185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) 185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) 185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) 185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 34 # gradients 185: ok 35 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) 185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) 185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) 185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) 185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) 185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) 185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) 185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) 185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) 185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) 185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) 185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) 183: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) 183: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) 183: electro ( -0.634, 0.010, 0.105) ( -0.634, 0.010, 0.105) ( 0.00, 0.00, 0.00) 183: 46 ( -0.949, 8.842, 2.170) ( -0.948, 8.848, 2.157) ( 0.07, 0.07, 0.57) 183: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) 183: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) 183: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) 183: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) 183: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) 183: electro ( 0.054, -0.019, -0.027) ( 0.054, -0.019, -0.027) ( 0.00, 0.00, 0.00) 183: 47 ( 3.127, -7.668, -2.910) ( 3.129, -7.675, -2.873) ( 0.04, 0.09, 1.26) 183: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) 183: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) 183: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) 183: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) 183: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) 183: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) 183: electro ( 0.137, 0.646, -0.030) ( 0.137, 0.646, -0.030) ( 0.00, 0.00, 0.00) 183: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) 183: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) 183: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) 183: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) 183: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) 183: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) 183: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) 183: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) 183: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) 183: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) 183: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) 183: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) 183: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) 183: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) 185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) 185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) 185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) 185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) 185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) 185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) 185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) 185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) 185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) 185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) 185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) 185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) 185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) 185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) 185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) 185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) 185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) 185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) 185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) 185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) 185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) 185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) 185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) 185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) 185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) 185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) 185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) 185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) 185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) 185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) 185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) 185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) 183: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) 183: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) 183: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) 183: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) 183: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) 183: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 13.213, -8.643, 4.216) ( 13.227, -8.641, 4.183) ( 0.11, 0.02, 0.79) 183: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) 183: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) 183: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) 183: torsion ( 0.654, -0.156, -1.664) ( 0.654, -0.156, -1.664) ( 0.00, 0.00, 0.01) 183: oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) 183: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) 183: electro ( 0.672, 1.344, -0.779) ( 0.672, 1.344, -0.779) ( 0.00, 0.00, 0.00) 183: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) 183: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) 183: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) 183: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) 183: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) 183: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) 183: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) 183: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) 183: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) 183: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) 183: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) 185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) 185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) 185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) 185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) 185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) 185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) 185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) 185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) 185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) 185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) 185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) 185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) 185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) 185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) 185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) 185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) 185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) 185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) 185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) 185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) 185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) 185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) 185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) 185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) 185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) 185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) 185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) 185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) 185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) 183: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) 183: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) 183: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) 183: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) 183: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) 183: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) 183: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) 183: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) 183: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) 183: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) 183: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) 183: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) 183: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) 183: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) 183: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) 183: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) 183: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) 183: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) 183: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) 183: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) 183: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) 183: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) 183: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) 183: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) 183: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) 183: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) 183: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) 183: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 36 # gradients 185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) 185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) 185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) 185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) 185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) 185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) 185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) 185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) 185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) 185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) 185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) 185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) 185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) 185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) 185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) 185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) 185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) 185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) 185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) 185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) 185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) 185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) 185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) 185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) 185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) 185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) 185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) 185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) 185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) 185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) 185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) 185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) 185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) 185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) 185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) 185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) 185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) 185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) 185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) 185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) 185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) 185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) 185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) 185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) 185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) 185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) 185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) 185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) 185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) 185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) 185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) 185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) 185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) 185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) 185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) 185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) 185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) 185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) 185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) 185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) 185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) 184/229 Test #183: test_ffmmff94_5 .................. Passed 3.65 sec test 186 Start 186: test_formalcharge_1 186: Test command: /<>/builddir/bin/test_runner "formalcharge" "1" 186: Working Directory: /<>/builddir/test 186: Environment variables: 186: BABEL_DATADIR=/<>/data 186: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 186: Test timeout computed to be: 1500 185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) 185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) 185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) 185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) 185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) 185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) 185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) 185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) 185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) 185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) 185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) 185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) 185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) 185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) 185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) 185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) 185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) 185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) 185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) 185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) 185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) 185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) 185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) 185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) 185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) 185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) 185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) 185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) 185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) 185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) 185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) 185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) 185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) 185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) 185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) 185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) 185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) 185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) 185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) 185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) 185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) 185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) 185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) 185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) 185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) 185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) 186: # Testing molecular formal charges... 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) 185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) 185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) 185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) 185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) 185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) 185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) 185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) 185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) 185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) 185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) 185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) 185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) 185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) 185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) 185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) 185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) 185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) 185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) 185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) 185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) 185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) 185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) 185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) 185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) 185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) 185: angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04) 185: torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10) 185: bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25) 185: angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00) 185: torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02) 185: bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01) 185: angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01) 185: torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02) 185: bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05) 185: angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01) 185: torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05) 185: bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07) 185: angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01) 185: torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04) 185: bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00) 185: angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01) 185: torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01) 185: oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94) 185: vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) 185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) 185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) 185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06) 185: bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08) 185: angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03) 185: torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15) 185: bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12) 185: angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01) 185: torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31) 185: bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05) 185: angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02) 185: torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) 185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) 185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) 185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) 185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01) 185: angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05) 185: torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04) 185: bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02) 185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) 185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) 185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) 185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) 185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) 185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) 185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) 185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) 185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) 185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) 185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 36 # gradients 185: 1..36 185/229 Test #185: test_ffuff_1 ..................... Passed 0.73 sec test 187 Start 187: test_format_1 187: Test command: /<>/builddir/bin/test_runner "format" "1" 187: Working Directory: /<>/builddir/test 187: Environment variables: 187: BABEL_DATADIR=/<>/data 187: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 187: Test timeout computed to be: 1500 186: ok 1 186: 1..1 186/229 Test #186: test_formalcharge_1 .............. Passed 0.06 sec test 188 Start 188: test_formula_1 188: Test command: /<>/builddir/bin/test_runner "formula" "1" 188: Working Directory: /<>/builddir/test 188: Environment variables: 188: BABEL_DATADIR=/<>/data 188: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 188: Test timeout computed to be: 1500 188: # Testing molecular formulas... 187: # Unit tests for OBFormat 187: 1..4 187: ok 1 187: ok 2 187: ok 3 187: ok 4 187/229 Test #187: test_format_1 .................... Passed 0.04 sec test 189 Start 189: test_internalcoord_1 189: Test command: /<>/builddir/bin/test_runner "internalcoord" "1" 189: Working Directory: /<>/builddir/test 189: Environment variables: 189: BABEL_DATADIR=/<>/data 189: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 189: Test timeout computed to be: 1500 189: # Unit tests for z-matrix conversion 189: 1..2 189: ok 1 189: ok 2 188/229 Test #189: test_internalcoord_1 ............. Passed 0.01 sec test 190 Start 190: test_invalidsmarts_1 190: Test command: /<>/builddir/bin/test_runner "invalidsmarts" "1" 190: Working Directory: /<>/builddir/test 190: Environment variables: 190: BABEL_DATADIR=/<>/data 190: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 190: Test timeout computed to be: 1500 190: # Testing invalid SMARTS parsing... 190: ok 1 190: ok 2 190: ok 3 190: ok 4 190: ok 5 190: ok 6 190: ok 7 190: ok 8 190: ok 9 190: ok 10 190: ok 11 190: ok 12 190: ok 13 190: ok 14 190: ok 15 190: ok 16 190: ok 17 190: ok 18 190: ok 19 190: ok 20 # random data #1 190: # read 104188 190: ok 21 # random data #2 190: # read 77768 190: ok 22 # random data #3 190: # read 100058 190: 1..22 189/229 Test #190: test_invalidsmarts_1 ............. Passed 0.01 sec test 191 Start 191: test_invalidsmiles_1 191: Test command: /<>/builddir/bin/test_runner "invalidsmiles" "1" 191: Working Directory: /<>/builddir/test 191: Environment variables: 191: BABEL_DATADIR=/<>/data 191: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 191: Test timeout computed to be: 1500 191: Usage: invalid-smiles 191: Tests Open Babel SMILES parsing - rejecting invalid patterns. 190/229 Test #191: test_invalidsmiles_1 ............. Passed 0.00 sec test 192 Start 192: test_iterators_1 192: Test command: /<>/builddir/bin/test_runner "iterators" "1" 192: Working Directory: /<>/builddir/test 192: Environment variables: 192: BABEL_DATADIR=/<>/data 192: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 192: Test timeout computed to be: 1500 188: ok 1 # molecular formula 188: ok 2 # molecular weight 188: ok 3 # molecular exact mass 188: ok 4 # molecular hydrogen-added formula 188: ok 5 # molecule + hydrogens weight 188: ok 6 # molecular exact mass after hydrogen addition 188: ok 7 # molecular formula 188: ok 8 # molecular weight 188: ok 9 # molecular exact mass 188: ok 10 # molecular hydrogen-added formula 188: ok 11 # molecule + hydrogens weight 188: ok 12 # molecular exact mass after hydrogen addition 188: ok 13 # molecular formula 188: ok 14 # molecular weight 188: ok 15 # molecular exact mass 188: ok 16 # molecular hydrogen-added formula 188: ok 17 # molecule + hydrogens weight 188: ok 18 # molecular exact mass after hydrogen addition 188: ok 19 # molecular formula 188: ok 20 # molecular weight 188: ok 21 # molecular exact mass 188: ok 22 # molecular hydrogen-added formula 188: ok 23 # molecule + hydrogens weight 188: ok 24 # molecular exact mass after hydrogen addition 188: ok 25 # molecular formula 188: ok 26 # molecular weight 188: ok 27 # molecular exact mass 188: ok 28 # molecular hydrogen-added formula 188: ok 29 # molecule + hydrogens weight 188: ok 30 # molecular exact mass after hydrogen addition 188: ok 31 # molecular formula 188: ok 32 # molecular weight 188: ok 33 # molecular exact mass 188: ok 34 # molecular hydrogen-added formula 188: ok 35 # molecule + hydrogens weight 188: ok 36 # molecular exact mass after hydrogen addition 188: ok 37 # molecular formula 188: ok 38 # molecular weight 188: ok 39 # molecular exact mass 188: ok 40 # molecular hydrogen-added formula 188: ok 41 # molecule + hydrogens weight 188: ok 42 # molecular exact mass after hydrogen addition 188: ok 43 # molecular formula 188: ok 44 # molecular weight 188: ok 45 # molecular exact mass 188: ok 46 # molecular hydrogen-added formula 188: ok 47 # molecule + hydrogens weight 188: ok 48 # molecular exact mass after hydrogen addition 188: ok 49 # molecular formula 188: ok 50 # molecular weight 188: ok 51 # molecular exact mass 188: ok 52 # molecular hydrogen-added formula 188: ok 53 # molecule + hydrogens weight 188: ok 54 # molecular exact mass after hydrogen addition 188: ok 55 # molecular formula 188: ok 56 # molecular weight 188: ok 57 # molecular exact mass 188: ok 58 # molecular hydrogen-added formula 188: ok 59 # molecule + hydrogens weight 188: ok 60 # molecular exact mass after hydrogen addition 188: ok 61 # molecular formula 188: ok 62 # molecular weight 188: ok 63 # molecular exact mass 188: ok 64 # molecular hydrogen-added formula 188: ok 65 # molecule + hydrogens weight 188: ok 66 # molecular exact mass after hydrogen addition 188: ok 67 # molecular formula 188: ok 68 # molecular weight 188: ok 69 # molecular exact mass 188: ok 70 # molecular hydrogen-added formula 188: ok 71 # molecule + hydrogens weight 188: ok 72 # molecular exact mass after hydrogen addition 188: ok 73 # molecular formula 188: ok 74 # molecular weight 188: ok 75 # molecular exact mass 188: ok 76 # molecular hydrogen-added formula 188: ok 77 # molecule + hydrogens weight 188: ok 78 # molecular exact mass after hydrogen addition 188: ok 79 # molecular formula 188: ok 80 # molecular weight 188: ok 81 # molecular exact mass 188: ok 82 # molecular hydrogen-added formula 188: ok 83 # molecule + hydrogens weight 188: ok 84 # molecular exact mass after hydrogen addition 188: ok 85 # molecular formula 188: ok 86 # molecular weight 188: ok 87 # molecular exact mass 188: ok 88 # molecular hydrogen-added formula 188: ok 89 # molecule + hydrogens weight 188: ok 90 # molecular exact mass after hydrogen addition 188: ok 91 # molecular formula 188: ok 92 # molecular weight 188: ok 93 # molecular exact mass 188: ok 94 # molecular hydrogen-added formula 188: ok 95 # molecule + hydrogens weight 188: ok 96 # molecular exact mass after hydrogen addition 188: ok 97 # molecular formula 188: ok 98 # molecular weight 188: ok 99 # molecular exact mass 188: ok 100 # molecular hydrogen-added formula 188: ok 101 # molecule + hydrogens weight 188: ok 102 # molecular exact mass after hydrogen addition 188: ok 103 # molecular formula 188: ok 104 # molecular weight 188: ok 105 # molecular exact mass 188: ok 106 # molecular hydrogen-added formula 188: ok 107 # molecule + hydrogens weight 188: ok 108 # molecular exact mass after hydrogen addition 188: ok 109 # molecular formula 188: ok 110 # molecular weight 188: ok 111 # molecular exact mass 188: ok 112 # molecular hydrogen-added formula 188: ok 113 # molecule + hydrogens weight 188: ok 114 # molecular exact mass after hydrogen addition 188: ok 115 # molecular formula 188: ok 116 # molecular weight 188: ok 117 # molecular exact mass 188: ok 118 # molecular hydrogen-added formula 188: ok 119 # molecule + hydrogens weight 188: ok 120 # molecular exact mass after hydrogen addition 188: ok 121 # molecular formula 188: ok 122 # molecular weight 188: ok 123 # molecular exact mass 188: ok 124 # molecular hydrogen-added formula 188: ok 125 # molecule + hydrogens weight 188: ok 126 # molecular exact mass after hydrogen addition 188: ok 127 # molecular formula 188: ok 128 # molecular weight 188: ok 129 # molecular exact mass 188: ok 130 # molecular hydrogen-added formula 188: ok 131 # molecule + hydrogens weight 188: ok 132 # molecular exact mass after hydrogen addition 188: ok 133 # molecular formula 188: ok 134 # molecular weight 188: ok 135 # molecular exact mass 188: ok 136 # molecular hydrogen-added formula 188: ok 137 # molecule + hydrogens weight 188: ok 138 # molecular exact mass after hydrogen addition 188: ok 139 # molecular formula 188: ok 140 # molecular weight 188: ok 141 # molecular exact mass 188: ok 142 # molecular hydrogen-added formula 188: ok 143 # molecule + hydrogens weight 188: ok 144 # molecular exact mass after hydrogen addition 188: ok 145 # molecular formula 188: ok 146 # molecular weight 188: ok 147 # molecular exact mass 188: ok 148 # molecular hydrogen-added formula 188: ok 149 # molecule + hydrogens weight 188: ok 150 # molecular exact mass after hydrogen addition 188: ok 151 # molecular formula 188: ok 152 # molecular weight 188: ok 153 # molecular exact mass 188: ok 154 # molecular hydrogen-added formula 188: ok 155 # molecule + hydrogens weight 188: ok 156 # molecular exact mass after hydrogen addition 188: ok 157 # molecular formula 188: ok 158 # molecular weight 188: ok 159 # molecular exact mass 188: ok 160 # molecular hydrogen-added formula 188: ok 161 # molecule + hydrogens weight 188: ok 162 # molecular exact mass after hydrogen addition 188: ok 163 # molecular formula 188: ok 164 # molecular weight 188: ok 165 # molecular exact mass 188: ok 166 # molecular hydrogen-added formula 188: ok 167 # molecule + hydrogens weight 188: ok 168 # molecular exact mass after hydrogen addition 188: ok 169 # molecular formula 188: ok 170 # molecular weight 188: ok 171 # molecular exact mass 188: ok 172 # molecular hydrogen-added formula 188: ok 173 # molecule + hydrogens weight 188: ok 174 # molecular exact mass after hydrogen addition 188: ok 175 # molecular formula 188: ok 176 # molecular weight 188: ok 177 # molecular exact mass 188: ok 178 # molecular hydrogen-added formula 188: ok 179 # molecule + hydrogens weight 188: ok 180 # molecular exact mass after hydrogen addition 188: ok 181 # molecular formula 188: ok 182 # molecular weight 188: ok 183 # molecular exact mass 188: ok 184 # molecular hydrogen-added formula 188: ok 185 # molecule + hydrogens weight 188: ok 186 # molecular exact mass after hydrogen addition 188: ok 187 # molecular formula 188: ok 188 # molecular weight 188: ok 189 # molecular exact mass 188: ok 190 # molecular hydrogen-added formula 188: ok 191 # molecule + hydrogens weight 188: ok 192 # molecular exact mass after hydrogen addition 188: ok 193 # molecular formula 188: ok 194 # molecular weight 188: ok 195 # molecular exact mass 188: ok 196 # molecular hydrogen-added formula 188: ok 197 # molecule + hydrogens weight 188: ok 198 # molecular exact mass after hydrogen addition 188: ok 199 # molecular formula 188: ok 200 # molecular weight 188: ok 201 # molecular exact mass 188: ok 202 # molecular hydrogen-added formula 188: ok 203 # molecule + hydrogens weight 188: ok 204 # molecular exact mass after hydrogen addition 188: ok 205 # molecular formula 188: ok 206 # molecular weight 188: ok 207 # molecular exact mass 188: ok 208 # molecular hydrogen-added formula 188: ok 209 # molecule + hydrogens weight 188: ok 210 # molecular exact mass after hydrogen addition 188: ok 211 # molecular formula 188: ok 212 # molecular weight 188: ok 213 # molecular exact mass 188: ok 214 # molecular hydrogen-added formula 188: ok 215 # molecule + hydrogens weight 188: ok 216 # molecular exact mass after hydrogen addition 188: ok 217 # molecular formula 188: ok 218 # molecular weight 188: ok 219 # molecular exact mass 188: ok 220 # molecular hydrogen-added formula 188: ok 221 # molecule + hydrogens weight 188: ok 222 # molecular exact mass after hydrogen addition 188: ok 223 # molecular formula 188: ok 224 # molecular weight 188: ok 225 # molecular exact mass 188: ok 226 # molecular hydrogen-added formula 188: ok 227 # molecule + hydrogens weight 188: ok 228 # molecular exact mass after hydrogen addition 188: ok 229 # molecular formula 188: ok 230 # molecular weight 188: ok 231 # molecular exact mass 192: 188: ok 232 # molecular hydrogen-added formula 188: ok 233 # molecule + hydrogens weight 188: ok 234 # molecular exact mass after hydrogen addition 188: ok 235 # molecular formula 188: ok 236 # molecular weight 188: ok 237 # molecular exact mass 188: ok 238 # molecular hydrogen-added formula 188: ok 239 # molecule + hydrogens weight 188: ok 240 # molecular exact mass after hydrogen addition 188: ok 241 # molecular formula 188: ok 242 # molecular weight 188: ok 243 # molecular exact mass 188: ok 244 # molecular hydrogen-added formula 188: ok 245 # molecule + hydrogens weight 188: ok 246 # molecular exact mass after hydrogen addition 188: ok 247 # molecular formula 188: ok 248 # molecular weight 188: ok 249 # molecular exact mass 188: ok 250 # molecular hydrogen-added formula 188: ok 251 # molecule + hydrogens weight 188: ok 252 # molecular exact mass after hydrogen addition 188: ok 253 # molecular formula 188: ok 254 # molecular weight 188: ok 255 # molecular exact mass 188: ok 256 # molecular hydrogen-added formula 188: ok 257 # molecule + hydrogens weight 188: ok 258 # molecular exact mass after hydrogen addition 188: ok 259 # molecular formula 188: ok 260 # molecular weight 188: ok 261 # molecular exact mass 188: ok 262 # molecular hydrogen-added formula 188: ok 263 # molecule + hydrogens weight 188: ok 264 # molecular exact mass after hydrogen addition 188: ok 265 # molecular formula 188: ok 266 # molecular weight 188: ok 267 # molecular exact mass 188: ok 268 # molecular hydrogen-added formula 188: ok 269 # molecule + hydrogens weight 188: ok 270 # molecular exact mass after hydrogen addition 188: ok 271 # molecular formula 188: ok 272 # molecular weight 188: ok 273 # molecular exact mass 188: ok 274 # molecular hydrogen-added formula 188: ok 275 # molecule + hydrogens weight 188: ok 276 # molecular exact mass after hydrogen addition 188: ok 277 # molecular formula 188: ok 278 # molecular weight 188: ok 279 # molecular exact mass 188: ok 280 # molecular hydrogen-added formula 188: ok 281 # molecule + hydrogens weight 188: ok 282 # molecular exact mass after hydrogen addition 188: ok 283 # molecular formula 188: ok 284 # molecular weight 188: ok 285 # molecular exact mass 188: ok 286 # molecular hydrogen-added formula 188: ok 287 # molecule + hydrogens weight 188: ok 288 # molecular exact mass after hydrogen addition 188: ok 289 # molecular formula 188: ok 290 # molecular weight 188: ok 291 # molecular exact mass 188: ok 292 # molecular hydrogen-added formula 188: ok 293 # molecule + hydrogens weight 188: ok 294 # molecular exact mass after hydrogen addition 188: ok 295 # molecular formula 188: ok 296 # molecular weight 188: ok 297 # molecular exact mass 188: ok 298 # molecular hydrogen-added formula 188: ok 299 # molecule + hydrogens weight 188: ok 300 # molecular exact mass after hydrogen addition 188: ok 301 # molecular formula 188: ok 302 # molecular weight 188: ok 303 # molecular exact mass 188: ok 304 # molecular hydrogen-added formula 188: ok 305 # molecule + hydrogens weight 188: ok 306 # molecular exact mass after hydrogen addition 188: ok 307 # molecular formula 188: ok 308 # molecular weight 188: ok 309 # molecular exact mass 188: ok 310 # molecular hydrogen-added formula 188: ok 311 # molecule + hydrogens weight 188: ok 312 # molecular exact mass after hydrogen addition 188: ok 313 # molecular formula 188: ok 314 # molecular weight 188: ok 315 # molecular exact mass 188: ok 316 # molecular hydrogen-added formula 188: ok 317 # molecule + hydrogens weight 188: ok 318 # molecular exact mass after hydrogen addition 188: ok 319 # molecular formula 188: ok 320 # molecular weight 188: ok 321 # molecular exact mass 188: ok 322 # molecular hydrogen-added formula 188: ok 323 # molecule + hydrogens weight 188: ok 324 # molecular exact mass after hydrogen addition 188: ok 325 # molecular formula 188: ok 326 # molecular weight 188: ok 327 # molecular exact mass 188: ok 328 # molecular hydrogen-added formula 188: ok 329 # molecule + hydrogens weight 188: ok 330 # molecular exact mass after hydrogen addition 188: ok 331 # molecular formula 188: ok 332 # molecular weight 188: ok 333 # molecular exact mass 188: ok 334 # molecular hydrogen-added formula 188: ok 335 # molecule + hydrogens weight 188: ok 336 # molecular exact 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molecular exact mass 188: ok 1090 # molecular hydrogen-added formula 188: ok 1091 # molecule + hydrogens weight 188: ok 1092 # molecular exact mass after hydrogen addition 188: ok 1093 # molecular formula 188: ok 1094 # molecular weight 188: ok 1095 # molecular exact mass 188: ok 1096 # molecular hydrogen-added formula 188: ok 1097 # molecule + hydrogens weight 188: ok 1098 # molecular exact mass after hydrogen addition 188: ok 1099 # molecular formula 188: ok 1100 # molecular weight 188: ok 1101 # molecular exact mass 188: ok 1102 # molecular hydrogen-added formula 188: ok 1103 # molecule + hydrogens weight 188: ok 1104 # molecular exact mass after hydrogen addition 188: ok 1105 # molecular formula 188: ok 1106 # molecular weight 188: ok 1107 # molecular exact mass 188: ok 1108 # molecular hydrogen-added formula 188: ok 1109 # molecule + hydrogens weight 188: ok 1110 # molecular exact mass after hydrogen addition 188: ok 1111 # molecular formula 188: ok 1112 # molecular weight 188: ok 1113 # molecular exact mass 188: ok 1114 # molecular hydrogen-added formula 188: ok 1115 # molecule + hydrogens weight 188: ok 1116 # molecular exact mass after hydrogen addition 188: ok 1117 # molecular formula 188: ok 1118 # molecular weight 188: ok 1119 # molecular exact mass 188: ok 1120 # molecular hydrogen-added formula 188: ok 1121 # molecule + hydrogens weight 188: ok 1122 # molecular exact mass after hydrogen addition 188: ok 1123 # molecular formula 188: ok 1124 # molecular weight 188: ok 1125 # molecular exact mass 188: ok 1126 # molecular hydrogen-added formula 188: ok 1127 # molecule + hydrogens weight 188: ok 1128 # molecular exact mass after hydrogen addition 188: ok 1129 # molecular formula 188: ok 1130 # molecular weight 188: ok 1131 # molecular exact mass 188: ok 1132 # molecular hydrogen-added formula 188: ok 1133 # molecule + hydrogens weight 188: ok 1134 # molecular exact mass after hydrogen addition 188: ok 1135 # molecular formula 188: ok 1136 # molecular weight 188: ok 1137 # molecular exact mass 188: ok 1138 # molecular hydrogen-added formula 188: ok 1139 # molecule + hydrogens weight 188: ok 1140 # molecular exact mass after hydrogen addition 188: ok 1141 # molecular formula 188: ok 1142 # molecular weight 188: ok 1143 # molecular exact mass 188: ok 1144 # molecular hydrogen-added formula 188: ok 1145 # molecule + hydrogens weight 188: ok 1146 # molecular exact mass after hydrogen addition 188: ok 1147 # molecular formula 188: ok 1148 # molecular weight 188: ok 1149 # molecular exact mass 188: ok 1150 # molecular hydrogen-added formula 188: ok 1151 # molecule + hydrogens weight 188: ok 1152 # molecular exact mass after hydrogen addition 188: ok 1153 # molecular formula 188: ok 1154 # molecular weight 188: ok 1155 # molecular exact mass 188: ok 1156 # molecular hydrogen-added formula 188: ok 1157 # molecule + hydrogens weight 188: ok 1158 # molecular exact mass after hydrogen addition 188: ok 1159 # molecular formula 188: ok 1160 # molecular weight 188: ok 1161 # molecular exact mass 188: ok 1162 # molecular hydrogen-added formula 188: ok 1163 # molecule + hydrogens weight 188: ok 1164 # molecular exact mass after hydrogen addition 188: ok 1165 # molecular formula 188: ok 1166 # molecular weight 188: ok 1167 # molecular exact mass 188: ok 1168 # molecular hydrogen-added formula 188: ok 1169 # molecule + hydrogens weight 188: ok 1170 # molecular exact mass after hydrogen addition 188: ok 1171 # molecular formula 188: ok 1172 # molecular weight 188: ok 1173 # molecular exact mass 188: ok 1174 # molecular hydrogen-added formula 188: ok 1175 # molecule + hydrogens weight 188: ok 1176 # molecular exact mass after hydrogen addition 188: ok 1177 # molecular formula 188: ok 1178 # molecular weight 188: ok 1179 # molecular exact mass 188: ok 1180 # molecular hydrogen-added formula 188: ok 1181 # molecule + hydrogens weight 188: ok 1182 # molecular exact mass after hydrogen addition 188: ok 1183 # molecular formula 188: ok 1184 # molecular weight 188: ok 1185 # molecular exact mass 188: ok 1186 # molecular hydrogen-added formula 188: ok 1187 # molecule + hydrogens weight 188: ok 1188 # molecular exact mass after hydrogen addition 188: ok 1189 # molecular formula 188: ok 1190 # molecular weight 188: ok 1191 # molecular exact mass 188: ok 1192 # molecular hydrogen-added formula 188: ok 1193 # molecule + hydrogens weight 188: ok 1194 # molecular exact mass after hydrogen addition 188: ok 1195 # molecular formula 188: ok 1196 # molecular weight 188: ok 1197 # molecular exact mass 188: ok 1198 # molecular hydrogen-added formula 188: ok 1199 # molecule + hydrogens weight 188: ok 1200 # molecular exact mass after hydrogen addition 188: ok 1201 # molecular formula 188: ok 1202 # molecular weight 188: ok 1203 # molecular exact mass 188: ok 1204 # molecular hydrogen-added formula 188: ok 1205 # molecule + hydrogens weight 188: ok 1206 # molecular exact mass after hydrogen addition 188: ok 1207 # molecular formula 188: ok 1208 # molecular weight 188: ok 1209 # molecular exact mass 188: ok 1210 # molecular hydrogen-added formula 188: ok 1211 # molecule + hydrogens weight 188: ok 1212 # molecular exact mass after hydrogen addition 188: ok 1213 # molecular formula 188: ok 1214 # molecular weight 188: ok 1215 # molecular exact mass 188: ok 1216 # molecular hydrogen-added formula 188: ok 1217 # molecule + hydrogens weight 188: ok 1218 # molecular exact mass after hydrogen addition 188: ok 1219 # molecular formula 188: ok 1220 # molecular weight 188: ok 1221 # molecular exact mass 188: ok 1222 # molecular hydrogen-added formula 188: ok 1223 # molecule + hydrogens weight 188: ok 1224 # molecular exact mass after hydrogen addition 188: ok 1225 # molecular formula 188: ok 1226 # molecular weight 188: ok 1227 # molecular exact mass 188: ok 1228 # molecular hydrogen-added formula 188: ok 1229 # molecule + hydrogens weight 188: ok 1230 # molecular exact mass after hydrogen addition 188: ok 1231 # molecular formula 188: ok 1232 # molecular weight 188: ok 1233 # molecular exact mass 188: ok 1234 # molecular hydrogen-added formula 188: ok 1235 # molecule + hydrogens weight 188: ok 1236 # molecular exact mass after hydrogen addition 188: ok 1237 # molecular formula 188: ok 1238 # molecular weight 188: ok 1239 # molecular exact mass 188: ok 1240 # molecular hydrogen-added formula 188: ok 1241 # molecule + hydrogens weight 188: ok 1242 # molecular exact mass after hydrogen addition 188: ok 1243 # molecular formula 188: ok 1244 # molecular weight 188: ok 1245 # molecular exact mass 188: ok 1246 # molecular hydrogen-added formula 188: ok 1247 # molecule + hydrogens weight 188: ok 1248 # molecular exact mass after hydrogen addition 188: ok 1249 # molecular formula 188: ok 1250 # molecular weight 188: ok 1251 # molecular exact mass 188: ok 1252 # molecular hydrogen-added formula 188: ok 1253 # molecule + hydrogens weight 188: ok 1254 # molecular exact mass after hydrogen addition 188: ok 1255 # molecular formula 188: ok 1256 # molecular weight 188: ok 1257 # molecular exact mass 188: ok 1258 # molecular hydrogen-added formula 188: ok 1259 # molecule + hydrogens weight 188: ok 1260 # molecular exact mass after hydrogen addition 188: ok 1261 # molecular formula 188: ok 1262 # molecular weight 188: ok 1263 # molecular exact mass 188: ok 1264 # molecular hydrogen-added formula 188: ok 1265 # molecule + hydrogens weight 188: ok 1266 # molecular exact mass after hydrogen addition 188: ok 1267 # molecular formula 188: ok 1268 # molecular weight 188: ok 1269 # molecular exact mass 188: ok 1270 # molecular hydrogen-added formula 188: ok 1271 # molecule + hydrogens weight 188: ok 1272 # molecular exact mass after hydrogen addition 188: ok 1273 # molecular formula 188: ok 1274 # molecular weight 188: ok 1275 # molecular exact mass 188: ok 1276 # molecular hydrogen-added formula 188: ok 1277 # molecule + hydrogens weight 188: ok 1278 # molecular exact mass after hydrogen addition 188: ok 1279 # molecular formula 188: ok 1280 # molecular weight 188: ok 1281 # molecular exact mass 188: ok 1282 # molecular hydrogen-added formula 188: ok 1283 # molecule + hydrogens weight 188: ok 1284 # molecular exact mass after hydrogen addition 188: ok 1285 # molecular formula 188: ok 1286 # molecular weight 188: ok 1287 # molecular exact mass 188: ok 1288 # molecular hydrogen-added formula 188: ok 1289 # molecule + hydrogens weight 188: ok 1290 # molecular exact mass after hydrogen addition 188: ok 1291 # molecular formula 188: ok 1292 # molecular weight 188: ok 1293 # molecular exact mass 188: ok 1294 # molecular hydrogen-added formula 188: ok 1295 # molecule + hydrogens weight 188: ok 1296 # molecular exact mass after hydrogen addition 188: ok 1297 # molecular formula 188: ok 1298 # molecular weight 188: ok 1299 # molecular exact mass 188: ok 1300 # molecular hydrogen-added formula 188: ok 1301 # molecule + hydrogens weight 188: ok 1302 # molecular exact mass after hydrogen addition 188: ok 1303 # molecular formula 188: ok 1304 # molecular weight 188: ok 1305 # molecular exact mass 188: ok 1306 # molecular hydrogen-added formula 188: ok 1307 # molecule + hydrogens weight 188: ok 1308 # molecular exact mass after hydrogen addition 188: ok 1309 # molecular formula 188: ok 1310 # molecular weight 188: ok 1311 # molecular exact mass 188: ok 1312 # molecular hydrogen-added formula 188: ok 1313 # molecule + hydrogens weight 188: ok 1314 # molecular exact mass after hydrogen addition 188: ok 1315 # molecular formula 188: ok 1316 # molecular weight 188: ok 1317 # molecular exact mass 188: ok 1318 # molecular hydrogen-added formula 188: ok 1319 # molecule + hydrogens weight 188: ok 1320 # molecular exact mass after hydrogen addition 188: ok 1321 # molecular formula 188: ok 1322 # molecular weight 188: ok 1323 # molecular exact mass 188: ok 1324 # molecular hydrogen-added formula 188: ok 1325 # molecule + hydrogens weight 188: ok 1326 # molecular exact mass after hydrogen addition 188: ok 1327 # molecular formula 188: ok 1328 # molecular weight 188: ok 1329 # molecular exact mass 188: ok 1330 # molecular hydrogen-added formula 188: ok 1331 # molecule + hydrogens weight 188: ok 1332 # molecular exact mass after hydrogen addition 188: ok 1333 # molecular formula 188: ok 1334 # molecular weight 188: ok 1335 # molecular exact mass 188: ok 1336 # molecular hydrogen-added formula 188: ok 1337 # molecule + hydrogens weight 188: ok 1338 # molecular exact mass after hydrogen addition 188: ok 1339 # molecular formula 188: ok 1340 # molecular weight 188: ok 1341 # molecular exact mass 188: ok 1342 # molecular hydrogen-added formula 188: ok 1343 # molecule + hydrogens weight 188: ok 1344 # molecular exact mass after hydrogen addition 188: ok 1345 # molecular formula 188: ok 1346 # molecular weight 188: ok 1347 # molecular exact mass 188: ok 1348 # molecular hydrogen-added formula 188: ok 1349 # molecule + hydrogens weight 188: ok 1350 # molecular exact mass after hydrogen addition 188: ok 1351 # molecular formula 188: ok 1352 # molecular weight 188: ok 1353 # molecular exact mass 188: ok 1354 # molecular hydrogen-added formula 188: ok 1355 # molecule + hydrogens weight 188: ok 1356 # molecular exact mass after hydrogen addition 188: ok 1357 # molecular formula 188: ok 1358 # molecular weight 188: ok 1359 # molecular exact mass 188: ok 1360 # molecular hydrogen-added formula 188: ok 1361 # molecule + hydrogens weight 188: ok 1362 # molecular exact mass after hydrogen addition 188: ok 1363 # molecular formula 188: ok 1364 # molecular weight 188: ok 1365 # molecular exact mass 188: ok 1366 # molecular hydrogen-added formula 188: ok 1367 # molecule + hydrogens weight 188: ok 1368 # molecular exact mass after hydrogen addition 188: ok 1369 # molecular formula 188: ok 1370 # molecular weight 188: ok 1371 # molecular exact mass 188: ok 1372 # molecular hydrogen-added formula 188: ok 1373 # molecule + hydrogens weight 188: ok 1374 # molecular exact mass after hydrogen addition 188: ok 1375 # molecular formula 188: ok 1376 # molecular weight 188: ok 1377 # molecular exact mass 188: ok 1378 # molecular hydrogen-added formula 188: ok 1379 # molecule + hydrogens weight 188: ok 1380 # molecular exact mass after hydrogen addition 188: ok 1381 # molecular formula 188: ok 1382 # molecular weight 188: ok 1383 # molecular exact mass 188: ok 1384 # molecular hydrogen-added formula 188: ok 1385 # molecule + hydrogens weight 188: ok 1386 # molecular exact mass after hydrogen addition 188: ok 1387 # molecular formula 188: ok 1388 # molecular weight 188: ok 1389 # molecular exact mass 188: ok 1390 # molecular hydrogen-added formula 188: ok 1391 # molecule + hydrogens weight 188: ok 1392 # molecular exact mass after hydrogen addition 188: ok 1393 # molecular formula 188: ok 1394 # molecular weight 188: ok 1395 # molecular exact mass 188: ok 1396 # molecular hydrogen-added formula 188: ok 1397 # molecule + hydrogens weight 188: ok 1398 # molecular exact mass after hydrogen addition 188: ok 1399 # molecular formula 188: ok 1400 # molecular weight 188: ok 1401 # molecular exact mass 188: ok 1402 # molecular hydrogen-added formula 188: ok 1403 # molecule + hydrogens weight 188: ok 1404 # molecular exact mass after hydrogen addition 188: ok 1405 # molecular formula 188: ok 1406 # molecular weight 188: ok 1407 # molecular exact mass 188: ok 1408 # molecular hydrogen-added formula 188: ok 1409 # molecule + hydrogens weight 188: ok 1410 # molecular exact mass after hydrogen addition 188: ok 1411 # molecular formula 188: ok 1412 # molecular weight 188: ok 1413 # molecular exact mass 188: ok 1414 # molecular hydrogen-added formula 188: ok 1415 # molecule + hydrogens weight 188: ok 1416 # molecular exact mass after hydrogen addition 188: ok 1417 # molecular formula 188: ok 1418 # molecular weight 188: ok 1419 # molecular exact mass 188: ok 1420 # molecular hydrogen-added formula 188: ok 1421 # molecule + hydrogens weight 188: ok 1422 # molecular exact mass after hydrogen addition 188: ok 1423 # molecular formula 188: ok 1424 # molecular weight 188: ok 1425 # molecular exact mass 188: ok 1426 # molecular hydrogen-added formula 188: ok 1427 # molecule + hydrogens weight 188: ok 1428 # molecular exact mass after hydrogen addition 188: ok 1429 # molecular formula 188: ok 1430 # molecular weight 188: ok 1431 # molecular exact mass 188: ok 1432 # molecular hydrogen-added formula 188: ok 1433 # molecule + hydrogens weight 188: ok 1434 # molecular exact mass after hydrogen addition 188: ok 1435 # molecular formula 188: ok 1436 # molecular weight 188: ok 1437 # molecular exact mass 188: ok 1438 # molecular hydrogen-added formula 188: ok 1439 # molecule + hydrogens weight 188: ok 1440 # molecular exact mass after hydrogen addition 188: ok 1441 # molecular formula 188: ok 1442 # molecular weight 188: ok 1443 # molecular exact mass 188: ok 1444 # molecular hydrogen-added formula 188: ok 1445 # molecule + hydrogens weight 188: ok 1446 # molecular exact mass after hydrogen addition 188: ok 1447 # molecular formula 188: ok 1448 # molecular weight 188: ok 1449 # molecular exact mass 188: ok 1450 # molecular hydrogen-added formula 188: ok 1451 # molecule + hydrogens weight 188: ok 1452 # molecular exact mass after hydrogen addition 188: ok 1453 # molecular formula 188: ok 1454 # molecular weight 188: ok 1455 # molecular exact mass 188: ok 1456 # molecular hydrogen-added formula 188: ok 1457 # molecule + hydrogens weight 188: ok 1458 # molecular exact mass after hydrogen addition 188: ok 1459 # molecular formula 188: ok 1460 # molecular weight 188: ok 1461 # molecular exact mass 188: ok 1462 # molecular hydrogen-added formula 188: ok 1463 # molecule + hydrogens weight 188: ok 1464 # molecular exact mass after hydrogen addition 188: ok 1465 # molecular formula 188: ok 1466 # molecular weight 188: ok 1467 # molecular exact mass 188: ok 1468 # molecular hydrogen-added formula 188: ok 1469 # molecule + hydrogens weight 188: ok 1470 # molecular exact mass after hydrogen addition 188: ok 1471 # molecular formula 188: ok 1472 # molecular weight 188: ok 1473 # molecular exact mass 188: ok 1474 # molecular hydrogen-added formula 188: ok 1475 # molecule + hydrogens weight 188: ok 1476 # molecular exact mass after hydrogen addition 188: ok 1477 # molecular formula 188: ok 1478 # molecular weight 188: ok 1479 # molecular exact mass 188: ok 1480 # molecular hydrogen-added formula 188: ok 1481 # molecule + hydrogens weight 188: ok 1482 # molecular exact mass after hydrogen addition 188: ok 1483 # molecular formula 188: ok 1484 # molecular weight 188: ok 1485 # molecular exact mass 188: ok 1486 # molecular hydrogen-added formula 188: ok 1487 # molecule + hydrogens weight 188: ok 1488 # molecular exact mass after hydrogen addition 188: ok 1489 # molecular formula 188: ok 1490 # molecular weight 188: ok 1491 # molecular exact mass 188: ok 1492 # molecular hydrogen-added formula 188: ok 1493 # molecule + hydrogens weight 188: ok 1494 # molecular exact mass after hydrogen addition 188: ok 1495 # molecular formula 188: ok 1496 # molecular weight 188: ok 1497 # molecular exact mass 188: ok 1498 # molecular hydrogen-added formula 188: ok 1499 # molecule + hydrogens weight 188: ok 1500 # molecular exact mass after hydrogen addition 188: ok 1501 # molecular formula 188: ok 1502 # molecular weight 188: ok 1503 # molecular exact mass 188: ok 1504 # molecular hydrogen-added formula 188: ok 1505 # molecule + hydrogens weight 188: ok 1506 # molecular exact mass after hydrogen addition 188: ok 1507 # molecular formula 188: ok 1508 # molecular weight 188: ok 1509 # molecular exact mass 188: ok 1510 # molecular hydrogen-added formula 188: ok 1511 # molecule + hydrogens weight 188: ok 1512 # molecular exact mass after hydrogen addition 188: ok 1513 # molecular formula 188: ok 1514 # molecular weight 188: ok 1515 # molecular exact mass 188: ok 1516 # molecular hydrogen-added formula 188: ok 1517 # molecule + hydrogens weight 188: ok 1518 # molecular exact mass after hydrogen addition 188: ok 1519 # molecular formula 188: ok 1520 # molecular weight 188: ok 1521 # molecular exact mass 188: ok 1522 # molecular hydrogen-added formula 188: ok 1523 # molecule + hydrogens weight 188: ok 1524 # molecular exact mass after hydrogen addition 188: ok 1525 # molecular formula 188: ok 1526 # molecular weight 188: ok 1527 # molecular exact mass 188: ok 1528 # molecular hydrogen-added formula 188: ok 1529 # molecule + hydrogens weight 188: ok 1530 # molecular exact mass after hydrogen addition 188: ok 1531 # molecular formula 188: ok 1532 # molecular weight 188: ok 1533 # molecular exact mass 188: ok 1534 # molecular hydrogen-added formula 188: ok 1535 # molecule + hydrogens weight 188: ok 1536 # molecular exact mass after hydrogen addition 188: ok 1537 # molecular formula 188: ok 1538 # molecular weight 188: ok 1539 # molecular exact mass 188: ok 1540 # molecular hydrogen-added formula 188: ok 1541 # molecule + hydrogens weight 188: ok 1542 # molecular exact mass after hydrogen addition 188: ok 1543 # molecular formula 188: ok 1544 # molecular weight 188: ok 1545 # molecular exact mass 188: ok 1546 # molecular hydrogen-added formula 188: ok 1547 # molecule + hydrogens weight 188: ok 1548 # molecular exact mass after hydrogen addition 188: ok 1549 # molecular formula 188: ok 1550 # molecular weight 188: ok 1551 # molecular exact mass 188: ok 1552 # molecular hydrogen-added formula 188: ok 1553 # molecule + hydrogens weight 188: ok 1554 # molecular exact mass after hydrogen addition 188: ok 1555 # molecular formula 188: ok 1556 # molecular weight 188: ok 1557 # molecular exact mass 188: ok 1558 # molecular hydrogen-added formula 188: ok 1559 # molecule + hydrogens weight 188: ok 1560 # molecular exact mass after hydrogen addition 188: ok 1561 # molecular formula 188: ok 1562 # molecular weight 188: ok 1563 # molecular exact mass 188: ok 1564 # molecular hydrogen-added formula 188: ok 1565 # molecule + hydrogens weight 188: ok 1566 # molecular exact mass after hydrogen addition 188: ok 1567 # molecular formula 188: ok 1568 # molecular weight 188: ok 1569 # molecular exact mass 188: ok 1570 # molecular hydrogen-added formula 188: ok 1571 # molecule + hydrogens weight 188: ok 1572 # molecular exact mass after hydrogen addition 188: ok 1573 # molecular formula 188: ok 1574 # molecular weight 188: ok 1575 # molecular exact mass 188: ok 1576 # molecular hydrogen-added formula 188: ok 1577 # molecule + hydrogens weight 188: ok 1578 # molecular exact mass after hydrogen addition 188: ok 1579 # molecular formula 188: ok 1580 # molecular weight 188: ok 1581 # molecular exact mass 188: ok 1582 # molecular hydrogen-added formula 188: ok 1583 # molecule + hydrogens weight 188: ok 1584 # molecular exact mass after hydrogen addition 188: ok 1585 # molecular formula 188: ok 1586 # molecular weight 188: ok 1587 # molecular exact mass 188: ok 1588 # molecular hydrogen-added formula 188: ok 1589 # molecule + hydrogens weight 188: ok 1590 # molecular exact mass after hydrogen addition 188: ok 1591 # molecular formula 188: ok 1592 # molecular weight 188: ok 1593 # molecular exact mass 188: ok 1594 # molecular hydrogen-added formula 188: ok 1595 # molecule + hydrogens weight 188: ok 1596 # molecular exact mass after hydrogen addition 188: ok 1597 # molecular formula 188: ok 1598 # molecular weight 188: ok 1599 # molecular exact mass 188: ok 1600 # molecular hydrogen-added formula 188: ok 1601 # molecule + hydrogens weight 188: ok 1602 # molecular exact mass after hydrogen addition 188: ok 1603 # molecular formula 188: ok 1604 # molecular weight 188: ok 1605 # molecular exact mass 188: ok 1606 # molecular hydrogen-added formula 188: ok 1607 # molecule + hydrogens weight 188: ok 1608 # molecular exact mass after hydrogen addition 188: ok 1609 # molecular formula 188: ok 1610 # molecular weight 188: ok 1611 # molecular exact mass 188: ok 1612 # molecular hydrogen-added formula 188: ok 1613 # molecule + hydrogens weight 188: ok 1614 # molecular exact mass after hydrogen addition 188: ok 1615 # molecular formula 188: ok 1616 # molecular weight 188: ok 1617 # molecular exact mass 188: ok 1618 # molecular hydrogen-added formula 188: ok 1619 # molecule + hydrogens weight 188: ok 1620 # molecular exact mass after hydrogen addition 188: ok 1621 # molecular formula 188: ok 1622 # molecular weight 188: ok 1623 # molecular exact mass 188: ok 1624 # molecular hydrogen-added formula 188: ok 1625 # molecule + hydrogens weight 188: ok 1626 # molecular exact mass after hydrogen addition 188: ok 1627 # molecular formula 188: ok 1628 # molecular weight 188: ok 1629 # molecular exact mass 188: ok 1630 # molecular hydrogen-added formula 188: ok 1631 # molecule + hydrogens weight 188: ok 1632 # molecular exact mass after hydrogen addition 188: 1..1632 192: # Testing iterators... 192: ok 1 192: ok 2 192: ok 3 192: ok 4 192: ok 5 192: ok 6 192: ok 7 192: ok 8 192: ok 9 192: ok 10 192: ok 11 192: ok 12 192: ok 13 192: ok 14 192: ok 15 192: ok 16 192: ok 17 192: ok 18 192: ok 19 192: ok 20 192: ok 21 192: ok 22 192: ok 23 192: ok 24 192: ok 25 192: ok 26 192: ok 27 192: ok 28 192: ok 29 192: ok 30 192: ok 31 192: ok 32 192: ok 33 192: ok 34 192: ok 35 192: ok 36 192: ok 37 192: ok 38 192: ok 39 192: ok 40 192: ok 41 192: ok 42 192: ok 43 192: ok 44 192: ok 45 192: ok 46 192: ok 47 192: ok 48 192: ok 49 192: ok 50 192: ok 51 192: ok 52 192: ok 53 192: ok 54 192: ok 55 192: ok 56 192: ok 57 192: ok 58 192: ok 59 192: ok 60 192: ok 61 192: ok 62 192: ok 63 192: ok 64 192: ok 65 192: ok 66 192: ok 67 192: ok 68 192: ok 69 192: ok 70 192: ok 71 192: ok 72 192: ok 73 192: ok 74 192: ok 75 192: ok 76 192: ok 77 192: ok 78 192: ok 79 192: ok 80 192: ok 81 192: ok 82 192: ok 83 192: ok 84 192: ok 85 192: ok 86 192: ok 87 192: ok 88 192: ok 89 192: ok 90 192: ok 91 192: ok 92 192: ok 93 192: ok 94 192: ok 95 192: ok 96 192: ok 97 192: ok 98 192: ok 99 192: ok 100 192: ok 101 192: ok 102 192: ok 103 192: ok 104 192: ok 105 192: ok 106 192: ok 107 192: ok 108 192: ok 109 192: ok 110 192: ok 111 192: ok 112 192: ok 113 192: ok 114 192: ok 115 192: ok 116 192: ok 117 192: ok 118 192: ok 119 192: ok 120 192: ok 121 192: ok 122 192: ok 123 192: ok 124 192: ok 125 192: ok 126 192: ok 127 192: ok 128 192: ok 129 192: ok 130 192: ok 131 192: ok 132 192: ok 133 192: ok 134 192: ok 135 192: ok 136 192: ok 137 192: ok 138 192: ok 139 192: ok 140 192: ok 141 192: ok 142 192: ok 143 192: ok 144 192: ok 145 192: ok 146 192: ok 147 192: ok 148 192: ok 149 192: ok 150 192: ok 151 192: ok 152 192: ok 153 192: ok 154 192: ok 155 192: ok 156 192: ok 157 192: ok 158 192: ok 159 192: ok 160 192: ok 161 192: ok 162 192: ok 163 192: ok 164 192: ok 165 192: ok 166 192: ok 167 192: ok 168 192: ok 169 192: ok 170 192: ok 171 192: ok 172 192: ok 173 192: ok 174 192: ok 175 192: ok 176 192: ok 177 192: ok 178 192: ok 179 192: ok 180 192: ok 181 192: ok 182 192: ok 183 192: ok 184 192: ok 185 192: ok 186 192: ok 187 192: ok 188 192: ok 189 192: ok 190 192: ok 191 192: ok 192 192: ok 193 192: ok 194 192: ok 195 192: ok 196 192: ok 197 192: ok 198 192: ok 199 192: ok 200 192: ok 201 192: ok 202 192: ok 203 192: ok 204 192: ok 205 192: ok 206 192: ok 207 192: ok 208 192: ok 209 192: ok 210 192: ok 211 192: ok 212 192: ok 213 192: ok 214 192: ok 215 192: ok 216 192: ok 217 192: ok 218 192: ok 219 192: ok 220 192: ok 221 192: ok 222 192: ok 223 192: ok 224 192: ok 225 192: ok 226 192: ok 227 192: ok 228 192: ok 229 192: ok 230 192: ok 231 192: ok 232 192: ok 233 192: ok 234 192: ok 235 192: ok 236 192: ok 237 192: ok 238 192: ok 239 192: ok 240 192: ok 241 192: ok 242 192: ok 243 192: ok 244 192: ok 245 192: ok 246 192: ok 247 192: ok 248 192: ok 249 192: ok 250 192: ok 251 192: ok 252 192: ok 253 192: ok 254 192: ok 255 192: ok 256 192: ok 257 192: ok 258 192: ok 259 192: ok 260 192: ok 261 192: ok 262 192: ok 263 192: ok 264 192: ok 265 192: ok 266 192: ok 267 192: ok 268 192: ok 269 192: ok 270 192: ok 271 192: ok 272 192: ok 273 192: ok 274 192: ok 275 192: ok 276 192: ok 277 192: ok 278 192: ok 279 192: ok 280 192: ok 281 192: ok 282 192: ok 283 192: ok 284 192: ok 285 192: ok 286 192: ok 287 192: ok 288 192: ok 289 192: ok 290 192: ok 291 192: ok 292 192: ok 293 192: ok 294 192: ok 295 192: ok 296 192: ok 297 192: ok 298 192: ok 299 192: ok 300 192: ok 301 192: ok 302 192: ok 303 192: ok 304 192: ok 305 192: ok 306 192: ok 307 192: ok 308 192: ok 309 192: ok 310 192: ok 311 192: ok 312 192: ok 313 192: ok 314 192: ok 315 192: ok 316 192: ok 317 192: ok 318 192: ok 319 192: ok 320 192: ok 321 192: ok 322 192: ok 323 192: ok 324 192: ok 325 192: ok 326 192: ok 327 192: ok 328 192: ok 329 192: ok 330 192: ok 331 192: ok 332 192: ok 333 192: ok 334 192: ok 335 192: ok 336 192: ok 337 192: ok 338 192: ok 339 192: ok 340 192: ok 341 192: ok 342 192: ok 343 192: ok 344 192: ok 345 192: ok 346 192: ok 347 192: ok 348 192: ok 349 192: ok 350 192: ok 351 192: ok 352 192: ok 353 192: ok 354 192: ok 355 192: ok 356 192: ok 357 192: ok 358 192: ok 359 192: ok 360 192: ok 361 192: ok 362 192: ok 363 192: ok 364 192: ok 365 192: ok 366 192: ok 367 192: ok 368 192: ok 369 192: ok 370 192: ok 371 192: ok 372 192: ok 373 192: ok 374 192: ok 375 192: ok 376 192: ok 377 192: ok 378 192: ok 379 192: ok 380 192: ok 381 192: ok 382 192: ok 383 192: ok 384 192: ok 385 192: ok 386 192: ok 387 192: ok 388 192: ok 389 192: ok 390 192: ok 391 192: ok 392 192: ok 393 192: ok 394 192: ok 395 192: ok 396 192: ok 397 192: ok 398 192: ok 399 192: ok 400 192: ok 401 192: ok 402 192: ok 403 192: ok 404 192: ok 405 192: ok 406 192: ok 407 192: ok 408 192: ok 409 192: ok 410 192: ok 411 192: ok 412 192: ok 413 192: ok 414 192: ok 415 192: ok 416 192: ok 417 192: ok 418 192: ok 419 192: ok 420 192: ok 421 192: ok 422 192: ok 423 192: ok 424 192: ok 425 192: ok 426 192: ok 427 192: ok 428 192: ok 429 192: ok 430 192: ok 431 192: ok 432 192: ok 433 192: ok 434 192: ok 435 192: ok 436 192: ok 437 192: ok 438 192: ok 439 192: ok 440 192: ok 441 192: ok 442 192: ok 443 192: ok 444 192: ok 445 192: ok 446 192: ok 447 192: ok 448 192: ok 449 192: ok 450 192: ok 451 192: ok 452 192: ok 453 192: ok 454 192: ok 455 192: ok 456 192: ok 457 192: ok 458 192: ok 459 192: ok 460 192: ok 461 192: ok 462 192: ok 463 192: ok 464 192: ok 465 192: ok 466 192: ok 467 192: ok 468 192: ok 469 192: ok 470 192: ok 471 192: ok 472 192: ok 473 192: ok 474 192: ok 475 192: ok 476 192: ok 477 192: ok 478 192: ok 479 192: ok 480 192: ok 481 192: ok 482 192: ok 483 192: ok 484 192: ok 485 192: ok 486 192: ok 487 192: ok 488 192: ok 489 192: ok 490 192: ok 491 192: ok 492 192: ok 493 192: ok 494 192: ok 495 192: ok 496 192: ok 497 192: ok 498 192: ok 499 192: ok 500 192: ok 501 192: ok 502 192: ok 503 192: ok 504 192: ok 505 192: ok 506 192: ok 507 192: ok 508 192: ok 509 192: ok 510 192: ok 511 192: ok 512 192: ok 513 192: ok 514 192: ok 515 192: ok 516 192: ok 517 192: ok 518 192: ok 519 192: ok 520 192: ok 521 192: ok 522 192: ok 523 192: ok 524 192: ok 525 192: ok 526 192: ok 527 192: ok 528 192: ok 529 192: ok 530 192: ok 531 192: ok 532 192: ok 533 192: ok 534 192: ok 535 192: ok 536 192: ok 537 192: ok 538 192: ok 539 192: ok 540 192: ok 541 192: ok 542 192: ok 543 192: ok 544 192: ok 545 192: ok 546 192: ok 547 192: ok 548 192: ok 549 192: ok 550 192: ok 551 192: ok 552 192: ok 553 192: ok 554 192: ok 555 192: ok 556 192: ok 557 192: ok 558 192: ok 559 192: ok 560 192: ok 561 192: ok 562 192: ok 563 192: ok 564 192: ok 565 192: ok 566 192: ok 567 192: ok 568 192: ok 569 192: ok 570 192: ok 571 192: ok 572 192: ok 573 192: ok 574 192: ok 575 192: ok 576 192: ok 577 192: ok 578 192: ok 579 192: ok 580 192: ok 581 192: ok 582 192: ok 583 192: ok 584 192: ok 585 192: ok 586 192: ok 587 192: ok 588 192: ok 589 192: ok 590 192: ok 591 192: ok 592 192: ok 593 192: ok 594 192: ok 595 192: ok 596 192: ok 597 191/229 Test #188: test_formula_1 ................... Passed 0.09 sec test 193 Start 193: test_logp_psa_1 193: Test command: /<>/builddir/bin/test_runner "logp_psa" "1" 193: Working Directory: /<>/builddir/test 193: Environment variables: 193: BABEL_DATADIR=/<>/data 193: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 193: Test timeout computed to be: 1500 192: ok 598 192: ok 599 192: ok 600 192: ok 601 192: ok 602 192: ok 603 192: ok 604 192: ok 605 192: ok 606 192: ok 607 192: ok 608 192: ok 609 192: ok 610 192: ok 611 192: ok 612 192: ok 613 192: ok 614 192: ok 615 192: ok 616 192: ok 617 192: ok 618 192: ok 619 192: ok 620 192: ok 621 192: ok 622 192: ok 623 192: ok 624 192: ok 625 192: ok 626 192: ok 627 192: ok 628 192: ok 629 192: ok 630 192: ok 631 192: ok 632 192: ok 633 192: ok 634 192: ok 635 192: ok 636 192: ok 637 192: ok 638 192: ok 639 192: ok 640 192: ok 641 192: ok 642 192: ok 643 192: ok 644 192: ok 645 192: ok 646 192: ok 647 192: ok 648 192: ok 649 192: ok 650 192: ok 651 192: ok 652 192: ok 653 192: ok 654 192: ok 655 192: ok 656 192: ok 657 192: ok 658 192: ok 659 192: ok 660 192: ok 661 192: ok 662 192: ok 663 192: ok 664 192: ok 665 192: ok 666 192: ok 667 192: ok 668 192: ok 669 192: ok 670 192: ok 671 192: ok 672 192: ok 673 192: ok 674 192: ok 675 192: ok 676 192: ok 677 192: ok 678 192: ok 679 192: ok 680 192: ok 681 192: ok 682 192: ok 683 192: ok 684 192: ok 685 192: ok 686 192: ok 687 192: ok 688 192: ok 689 192: ok 690 192: ok 691 192: ok 692 192: ok 693 192: ok 694 192: ok 695 192: ok 696 192: ok 697 192: ok 698 192: ok 699 192: ok 700 192: ok 701 192: ok 702 192: ok 703 192: ok 704 192: ok 705 192: ok 706 192: ok 707 192: ok 708 192: ok 709 192: ok 710 192: ok 711 192: ok 712 192: ok 713 192: ok 714 192: ok 715 192: ok 716 192: ok 717 192: ok 718 192: ok 719 192: ok 720 192: ok 721 192: ok 722 192: ok 723 192: ok 724 192: ok 725 192: ok 726 192: ok 727 192: ok 728 192: ok 729 192: ok 730 192: ok 731 192: ok 732 192: ok 733 192: ok 734 192: ok 735 192: ok 736 192: ok 737 192: ok 738 192: ok 739 192: ok 740 192: ok 741 192: ok 742 192: ok 743 192: ok 744 192: ok 745 192: ok 746 192: ok 747 192: ok 748 192: ok 749 192: ok 750 192: ok 751 192: ok 752 192: ok 753 192: ok 754 192: ok 755 192: ok 756 192: ok 757 192: ok 758 192: ok 759 192: ok 760 192: ok 761 192: ok 762 192: ok 763 192: ok 764 192: ok 765 192: ok 766 192: ok 767 192: ok 768 192: ok 769 192: ok 770 192: ok 771 192: ok 772 192: ok 773 192: ok 774 192: ok 775 192: ok 776 192: ok 777 192: ok 778 192: ok 779 192: ok 780 192: ok 781 192: ok 782 192: ok 783 192: ok 784 192: ok 785 192: ok 786 192: ok 787 192: ok 788 192: ok 789 192: ok 790 192: ok 791 192: ok 792 192: ok 793 192: ok 794 192: ok 795 192: ok 796 192: ok 797 192: ok 798 192: ok 799 192: ok 800 192: ok 801 192: ok 802 192: ok 803 192: ok 804 192: ok 805 192: ok 806 192: ok 807 192: ok 808 192: ok 809 192: ok 810 192: ok 811 192: ok 812 192: ok 813 192: ok 814 192: ok 815 192: ok 816 192: ok 817 192: ok 818 192: ok 819 192: ok 820 192: ok 821 192: ok 822 192: ok 823 192: ok 824 192: ok 825 192: ok 826 192: ok 827 192: ok 828 192: ok 829 192: ok 830 192: ok 831 192: ok 832 192: ok 833 192: ok 834 192: ok 835 192: ok 836 192: ok 837 192: ok 838 192: ok 839 192: ok 840 192: ok 841 192: ok 842 192: ok 843 192: ok 844 192: ok 845 192: ok 846 192: ok 847 192: ok 848 192: ok 849 192: ok 850 192: ok 851 192: ok 852 192: ok 853 192: ok 854 192: ok 855 192: ok 856 192: ok 857 192: ok 858 192: ok 859 192: ok 860 192: ok 861 192: ok 862 192: ok 863 192: ok 864 192: ok 865 192: ok 866 192: ok 867 192: ok 868 192: ok 869 192: ok 870 192: ok 871 192: ok 872 192: ok 873 192: ok 874 192: ok 875 192: ok 876 192: ok 877 192: ok 878 192: ok 879 192: ok 880 192: ok 881 192: ok 882 192: ok 883 192: ok 884 192: ok 885 192: ok 886 192: ok 887 192: ok 888 192: ok 889 192: ok 890 192: ok 891 192: ok 892 192: ok 893 192: ok 894 192: ok 895 192: ok 896 192: ok 897 192: ok 898 192: ok 899 192: ok 900 192: ok 901 192: ok 902 192: ok 903 192: ok 904 192: ok 905 192: ok 906 192: ok 907 192: ok 908 192: ok 909 192: ok 910 192: ok 911 192: ok 912 192: ok 913 192: ok 914 192: ok 915 192: ok 916 192: ok 917 192: ok 918 192: ok 919 192: ok 920 192: ok 921 192: ok 922 192: ok 923 192: ok 924 192: ok 925 192: ok 926 192: ok 927 192: ok 928 192: ok 929 192: ok 930 192: ok 931 192: ok 932 192: ok 933 192: ok 934 192: ok 935 192: ok 936 192: ok 937 192: ok 938 192: ok 939 192: ok 940 192: ok 941 192: ok 942 192: ok 943 192: ok 944 192: ok 945 192: ok 946 192: ok 947 192: ok 948 192: ok 949 192: ok 950 192: ok 951 192: ok 952 192: ok 953 192: ok 954 192: ok 955 192: ok 956 192: ok 957 192: ok 958 192: ok 959 192: ok 960 192: ok 961 192: ok 962 192: ok 963 192: ok 964 192: ok 965 192: ok 966 192: ok 967 192: ok 968 192: ok 969 192: ok 970 192: ok 971 192: ok 972 192: ok 973 192: ok 974 192: ok 975 192: ok 976 192: ok 977 192: ok 978 192: ok 979 192: ok 980 192: ok 981 192: ok 982 192: ok 983 192: ok 984 192: ok 985 192: ok 986 192: ok 987 192: ok 988 192: ok 989 192: ok 990 192: ok 991 192: ok 992 192: ok 993 192: ok 994 192: ok 995 192: ok 996 192: ok 997 192: ok 998 192: ok 999 192: ok 1000 192: ok 1001 192: ok 1002 192: ok 1003 192: ok 1004 192: ok 1005 192: ok 1006 192: ok 1007 192: ok 1008 192: ok 1009 192: ok 1010 192: ok 1011 192: ok 1012 192: ok 1013 192: ok 1014 192: ok 1015 192: ok 1016 192: ok 1017 192: ok 1018 192: ok 1019 192: ok 1020 192: ok 1021 192: ok 1022 192: ok 1023 192: ok 1024 192: ok 1025 192: ok 1026 192: ok 1027 192: ok 1028 192: ok 1029 192: ok 1030 192: ok 1031 192: ok 1032 192: ok 1033 192: ok 1034 192: ok 1035 192: ok 1036 192: ok 1037 192: ok 1038 192: ok 1039 192: ok 1040 192: ok 1041 192: ok 1042 192: ok 1043 192: ok 1044 192: ok 1045 192: ok 1046 192: ok 1047 192: ok 1048 192: ok 1049 192: ok 1050 192: ok 1051 192: ok 1052 192: ok 1053 192: ok 1054 192: ok 1055 192: ok 1056 192: ok 1057 192: ok 1058 192: ok 1059 192: ok 1060 192: ok 1061 192: ok 1062 192: ok 1063 192: ok 1064 192: ok 1065 192: ok 1066 192: ok 1067 192: ok 1068 192: ok 1069 192: ok 1070 192: ok 1071 192: ok 1072 192: ok 1073 192: ok 1074 192: ok 1075 192: ok 1076 192: ok 1077 192: ok 1078 192: ok 1079 192: ok 1080 192: ok 1081 192: ok 1082 192: ok 1083 192: ok 1084 192: ok 1085 192: ok 1086 192: ok 1087 192: ok 1088 192: ok 1089 192: ok 1090 192: ok 1091 192: ok 1092 192: ok 1093 192: ok 1094 192: ok 1095 192: ok 1096 192: ok 1097 192: ok 1098 192: ok 1099 192: ok 1100 192: ok 1101 192: ok 1102 192: ok 1103 192: ok 1104 192: ok 1105 192: ok 1106 192: ok 1107 192: ok 1108 192: ok 1109 192: ok 1110 192: ok 1111 192: ok 1112 192: ok 1113 192: ok 1114 192: ok 1115 192: ok 1116 192: ok 1117 192: ok 1118 192: ok 1119 192: ok 1120 192: ok 1121 192: ok 1122 192: ok 1123 192: ok 1124 192: ok 1125 192: ok 1126 192: ok 1127 192: ok 1128 192: ok 1129 192: ok 1130 192: ok 1131 192: ok 1132 192: ok 1133 192: ok 1134 192: ok 1135 192: ok 1136 192: ok 1137 192: ok 1138 192: ok 1139 192: ok 1140 192: ok 1141 192: ok 1142 192: ok 1143 192: ok 1144 192: ok 1145 192: ok 1146 192: ok 1147 192: ok 1148 192: ok 1149 192: ok 1150 192: ok 1151 192: ok 1152 192: ok 1153 192: ok 1154 192: ok 1155 192: ok 1156 192: ok 1157 192: ok 1158 192: ok 1159 192: ok 1160 192: ok 1161 192: ok 1162 192: ok 1163 192: ok 1164 192: ok 1165 192: ok 1166 192: ok 1167 192: ok 1168 192: ok 1169 192: ok 1170 192: ok 1171 192: ok 1172 192: ok 1173 192: ok 1174 192: ok 1175 192: ok 1176 192: ok 1177 192: ok 1178 192: ok 1179 192: ok 1180 192: ok 1181 192: ok 1182 192: ok 1183 192: ok 1184 192: ok 1185 192: ok 1186 192: ok 1187 192: ok 1188 192: ok 1189 192: ok 1190 192: ok 1191 192: ok 1192 192: ok 1193 192: ok 1194 192: ok 1195 192: ok 1196 192: ok 1197 192: ok 1198 192: ok 1199 192: ok 1200 192: ok 1201 192: ok 1202 192: ok 1203 192: ok 1204 192: ok 1205 192: ok 1206 192: ok 1207 192: ok 1208 192: ok 1209 192: ok 1210 192: ok 1211 192: ok 1212 192: ok 1213 192: ok 1214 192: ok 1215 192: ok 1216 192: ok 1217 192: ok 1218 192: ok 1219 192: ok 1220 192: ok 1221 192: ok 1222 192: ok 1223 192: ok 1224 192: ok 1225 192: ok 1226 192: ok 1227 192: ok 1228 192: ok 1229 192: ok 1230 192: ok 1231 192: ok 1232 192: ok 1233 192: ok 1234 192: ok 1235 192: ok 1236 192: ok 1237 192: ok 1238 192: ok 1239 192: ok 1240 192: ok 1241 192: ok 1242 192: ok 1243 192: ok 1244 192: ok 1245 192: ok 1246 192: ok 1247 192: ok 1248 192: ok 1249 192: ok 1250 192: ok 1251 192: ok 1252 192: ok 1253 192: ok 1254 192: ok 1255 192: ok 1256 192: ok 1257 192: ok 1258 192: ok 1259 192: ok 1260 192: ok 1261 192: ok 1262 192: ok 1263 192: ok 1264 192: ok 1265 192: ok 1266 192: ok 1267 192: ok 1268 192: ok 1269 192: ok 1270 192: ok 1271 192: ok 1272 192: ok 1273 192: ok 1274 192: ok 1275 192: ok 1276 192: ok 1277 192: ok 1278 192: ok 1279 192: ok 1280 192: ok 1281 192: ok 1282 192: ok 1283 192: ok 1284 192: ok 1285 192: ok 1286 192: ok 1287 192: ok 1288 192: ok 1289 192: ok 1290 192: ok 1291 192: ok 1292 192: ok 1293 192: ok 1294 192: ok 1295 192: ok 1296 192: ok 1297 192: ok 1298 192: ok 1299 192: ok 1300 192: ok 1301 192: ok 1302 192: ok 1303 192: ok 1304 192: ok 1305 192: ok 1306 192: ok 1307 192: ok 1308 192: ok 1309 192: ok 1310 192: ok 1311 192: ok 1312 192: ok 1313 192: ok 1314 192: ok 1315 192: ok 1316 192: ok 1317 192: ok 1318 192: ok 1319 192: ok 1320 192: ok 1321 192: ok 1322 192: ok 1323 192: ok 1324 192: ok 1325 192: ok 1326 192: ok 1327 192: ok 1328 192: ok 1329 192: ok 1330 192: ok 1331 192: ok 1332 192: ok 1333 192: ok 1334 192: ok 1335 192: ok 1336 192: ok 1337 192: ok 1338 192: ok 1339 192: ok 1340 192: ok 1341 192: ok 1342 192: 1..1342 192/229 Test #192: test_iterators_1 ................. Passed 0.06 sec test 194 Start 194: test_math_1 194: Test command: /<>/builddir/bin/test_runner "math" "1" 194: Working Directory: /<>/builddir/test 194: Environment variables: 194: BABEL_DATADIR=/<>/data 194: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 194: Test timeout computed to be: 1500 194: # math: repeating each test 1000 times 194: # Testing MMFF94 Force Field... 194: # math: entering testBasics_vector3 194: ok 1 194: ok 2 194: ok 3 194: ok 4 194: ok 5 194: ok 6 194: ok 7 194: ok 8 194: ok 9 194: ok 10 194: ok 11 194: ok 12 194: ok 13 194: ok 14 194: ok 15 194: ok 16 194: ok 17 194: ok 18 194: ok 19 194: ok 20 194: ok 21 194: ok 22 194: ok 23 194: ok 24 194: ok 25 194: ok 26 194: ok 27 194: ok 28 194: ok 29 194: ok 30 194: ok 31 194: ok 32 194: ok 33 194: ok 34 194: ok 35 194: ok 36 194: ok 37 194: ok 38 194: ok 39 194: ok 40 194: ok 41 194: ok 42 194: ok 43 194: ok 44 194: ok 45 194: ok 46 194: ok 47 194: ok 48 194: ok 49 194: ok 50 194: ok 51 194: ok 52 194: ok 53 194: ok 54 194: ok 55 194: ok 56 194: ok 57 194: ok 58 194: ok 59 194: ok 60 194: ok 61 194: ok 62 194: ok 63 194: ok 64 194: ok 65 194: ok 66 194: ok 67 194: ok 68 194: ok 69 194: ok 70 194: ok 71 194: ok 72 194: ok 73 194: ok 74 194: ok 75 194: ok 76 194: ok 77 194: ok 78 194: ok 79 194: ok 80 194: ok 81 194: ok 82 194: ok 83 194: ok 84 194: ok 85 194: ok 86 194: ok 87 194: ok 88 194: ok 89 194: ok 90 194: ok 91 194: ok 92 194: ok 93 194: ok 94 194: ok 95 194: ok 96 194: ok 97 194: ok 98 194: ok 99 194: ok 100 194: ok 101 194: ok 102 194: ok 103 194: ok 104 194: ok 105 194: ok 106 194: ok 107 194: ok 108 194: ok 109 194: ok 110 194: ok 111 194: ok 112 194: ok 113 194: ok 114 194: ok 115 194: ok 116 194: ok 117 194: ok 118 194: ok 119 194: ok 120 194: ok 121 194: ok 122 194: ok 123 194: ok 124 194: ok 125 194: ok 126 194: ok 127 194: ok 128 194: ok 129 194: ok 130 194: ok 131 194: ok 132 194: ok 133 194: ok 134 194: ok 135 194: ok 136 194: ok 137 194: ok 138 194: ok 139 194: ok 140 194: ok 141 194: ok 142 194: ok 143 194: ok 144 194: ok 145 194: ok 146 194: ok 147 194: ok 148 194: ok 149 194: ok 150 194: ok 151 194: ok 152 194: ok 153 194: ok 154 194: ok 155 194: ok 156 194: ok 157 194: ok 158 194: ok 159 194: ok 160 194: ok 161 194: ok 162 194: ok 163 194: ok 164 194: ok 165 194: ok 166 194: ok 167 194: ok 168 194: ok 169 194: ok 170 194: ok 171 194: ok 172 194: ok 173 194: ok 174 194: ok 175 194: ok 176 194: ok 177 194: ok 178 194: ok 179 194: ok 180 194: ok 181 194: ok 182 194: ok 183 194: ok 184 194: ok 185 194: ok 186 194: ok 187 194: ok 188 194: ok 189 194: ok 190 194: ok 191 194: ok 192 194: ok 193 194: ok 194 194: ok 195 194: ok 196 194: ok 197 194: ok 198 194: ok 199 194: ok 200 194: ok 201 194: ok 202 194: ok 203 194: ok 204 194: ok 205 194: ok 206 194: ok 207 194: ok 208 194: ok 209 194: ok 210 194: ok 211 194: ok 212 194: ok 213 194: ok 214 194: ok 215 194: ok 216 194: ok 217 194: ok 218 194: ok 219 194: ok 220 194: ok 221 194: ok 222 194: ok 223 194: ok 224 194: ok 225 194: ok 226 194: ok 227 194: ok 228 194: ok 229 194: ok 230 194: ok 231 194: ok 232 194: ok 233 194: ok 234 194: ok 235 194: ok 236 194: ok 237 194: ok 238 194: ok 239 194: ok 240 194: ok 241 194: ok 242 194: ok 243 194: ok 244 194: ok 245 194: ok 246 194: ok 247 194: ok 248 194: ok 249 194: ok 250 194: ok 251 194: ok 252 194: ok 253 194: ok 254 194: ok 255 194: ok 256 194: ok 257 194: ok 258 194: ok 259 194: ok 260 194: ok 261 194: ok 262 194: ok 263 194: ok 264 194: ok 265 194: ok 266 194: ok 267 194: ok 268 194: ok 269 194: ok 270 194: ok 271 194: ok 272 194: ok 273 194: ok 274 194: ok 275 194: ok 276 194: ok 277 194: ok 278 194: ok 279 194: ok 280 194: ok 281 194: ok 282 194: ok 283 194: ok 284 194: ok 285 194: ok 286 194: ok 287 194: ok 288 194: ok 289 194: ok 290 194: ok 291 194: ok 292 194: ok 293 194: ok 294 194: ok 295 194: ok 296 194: ok 297 194: ok 298 194: ok 299 194: ok 300 194: ok 301 194: ok 302 194: ok 303 194: ok 304 194: ok 305 194: ok 306 194: ok 307 194: ok 308 194: ok 309 194: ok 310 194: ok 311 194: ok 312 194: ok 313 194: ok 314 194: ok 315 194: ok 316 194: ok 317 194: ok 318 194: ok 319 194: ok 320 194: ok 321 194: ok 322 194: ok 323 194: ok 324 194: ok 325 194: ok 326 194: ok 327 194: ok 328 194: ok 329 194: ok 330 194: ok 331 194: ok 332 194: ok 333 194: ok 334 194: ok 335 194: ok 336 194: ok 337 194: ok 338 194: ok 339 194: ok 340 194: ok 341 194: ok 342 194: ok 343 194: ok 344 194: ok 345 194: ok 346 194: ok 347 194: ok 348 194: ok 349 194: ok 350 194: ok 351 194: ok 352 194: ok 353 194: ok 354 194: ok 355 194: ok 356 194: ok 357 194: ok 358 194: ok 359 194: ok 360 194: ok 361 194: ok 362 194: ok 363 194: ok 364 194: ok 365 194: ok 366 194: ok 367 194: ok 368 194: ok 369 194: ok 370 194: ok 371 194: ok 372 194: ok 373 194: ok 374 194: ok 375 194: ok 376 194: ok 377 194: ok 378 194: ok 379 194: ok 380 194: ok 381 194: ok 382 194: ok 383 194: ok 384 194: ok 385 194: ok 386 194: ok 387 194: ok 388 194: ok 389 194: ok 390 194: ok 391 194: ok 392 194: ok 393 194: ok 394 194: ok 395 194: ok 396 194: ok 397 194: ok 398 194: ok 399 194: ok 400 194: ok 401 194: ok 402 194: ok 403 194: ok 404 194: ok 405 194: ok 406 194: ok 407 194: ok 408 194: ok 409 194: ok 410 194: ok 411 194: ok 412 194: ok 413 194: ok 414 194: ok 415 194: ok 416 194: ok 417 194: ok 418 194: ok 419 194: ok 420 194: ok 421 194: ok 422 194: ok 423 194: ok 424 194: ok 425 194: ok 426 194: ok 427 194: ok 428 194: ok 429 194: ok 430 194: ok 431 194: ok 432 194: ok 433 194: ok 434 194: ok 435 194: ok 436 194: ok 437 194: ok 438 194: ok 439 194: ok 440 194: ok 441 194: ok 442 194: ok 443 194: ok 444 194: ok 445 194: ok 446 194: ok 447 194: ok 448 194: ok 449 194: ok 450 194: ok 451 194: ok 452 194: ok 453 194: ok 454 194: ok 455 194: ok 456 194: ok 457 194: ok 458 194: ok 459 194: ok 460 194: ok 461 194: ok 462 194: ok 463 194: ok 464 194: ok 465 194: ok 466 194: ok 467 194: ok 468 194: ok 469 194: ok 470 194: ok 471 194: ok 472 194: ok 473 194: ok 474 194: ok 475 194: ok 476 194: ok 477 194: ok 478 194: ok 479 194: ok 480 194: ok 481 194: ok 482 194: ok 483 194: ok 484 194: ok 485 194: ok 486 194: ok 487 194: ok 488 194: ok 489 194: ok 490 194: ok 491 194: ok 492 194: ok 493 194: ok 494 194: ok 495 194: ok 496 194: ok 497 194: ok 498 194: ok 499 194: ok 500 194: ok 501 194: ok 502 194: ok 503 194: ok 504 194: ok 505 194: ok 506 194: ok 507 194: ok 508 194: ok 509 194: ok 510 194: ok 511 194: ok 512 194: ok 513 194: ok 514 194: ok 515 194: ok 516 194: ok 517 194: ok 518 194: ok 519 194: ok 520 194: ok 521 194: ok 522 194: ok 523 194: ok 524 194: ok 525 194: ok 526 194: ok 527 194: ok 528 194: ok 529 194: ok 530 194: ok 531 194: ok 532 194: ok 533 194: ok 534 194: ok 535 194: ok 536 194: ok 537 194: ok 538 194: ok 539 194: ok 540 194: ok 541 194: ok 542 194: ok 543 194: ok 544 194: ok 545 194: ok 546 194: ok 547 194: ok 548 194: ok 549 194: ok 550 194: ok 551 194: ok 552 194: ok 553 194: ok 554 194: ok 555 194: ok 556 194: ok 557 194: ok 558 194: ok 559 194: ok 560 194: ok 561 194: ok 562 194: ok 563 194: ok 564 194: ok 565 194: ok 566 194: ok 567 194: ok 568 194: ok 569 194: ok 570 194: ok 571 194: ok 572 194: ok 573 194: ok 574 194: ok 575 194: ok 576 194: ok 577 194: ok 578 194: ok 579 194: ok 580 194: ok 581 194: ok 582 194: ok 583 194: ok 584 194: ok 585 194: ok 586 194: ok 587 194: ok 588 194: ok 589 194: ok 590 194: ok 591 194: ok 592 194: ok 593 194: ok 594 194: ok 595 194: ok 596 194: ok 597 194: ok 598 194: ok 599 194: ok 600 194: ok 601 194: ok 602 194: ok 603 194: ok 604 194: ok 605 194: ok 606 194: ok 607 194: ok 608 194: ok 609 194: ok 610 194: ok 611 194: ok 612 194: ok 613 194: ok 614 194: ok 615 194: ok 616 194: ok 617 194: ok 618 194: ok 619 194: ok 620 194: ok 621 194: ok 622 194: ok 623 194: ok 624 194: ok 625 194: ok 626 194: ok 627 194: ok 628 194: ok 629 194: ok 630 194: ok 631 194: ok 632 194: ok 633 194: ok 634 194: ok 635 194: ok 636 194: ok 637 194: ok 638 194: ok 639 194: ok 640 194: ok 641 194: ok 642 194: ok 643 194: ok 644 194: ok 645 194: ok 646 194: ok 647 194: ok 648 194: ok 649 194: ok 650 194: ok 651 194: ok 652 194: ok 653 194: ok 654 194: ok 655 194: ok 656 194: ok 657 194: ok 658 194: ok 659 194: ok 660 194: ok 661 194: ok 662 194: ok 663 194: ok 664 194: ok 665 194: ok 666 194: ok 667 194: ok 668 194: ok 669 194: ok 670 194: ok 671 194: ok 672 194: ok 673 194: ok 674 194: ok 675 194: ok 676 194: ok 677 194: ok 678 194: ok 679 194: ok 680 194: ok 681 194: ok 682 194: ok 683 194: ok 684 194: ok 685 194: ok 686 194: ok 687 194: ok 688 194: ok 689 194: ok 690 194: ok 691 194: ok 692 194: ok 693 194: ok 694 194: ok 695 194: ok 696 194: ok 697 194: ok 698 194: ok 699 194: ok 700 194: ok 701 194: ok 702 194: ok 703 194: ok 704 194: ok 705 194: ok 706 194: ok 707 194: ok 708 194: ok 709 194: ok 710 194: ok 711 194: ok 712 194: ok 713 194: ok 714 194: ok 715 194: ok 716 194: ok 717 194: ok 718 194: ok 719 194: ok 720 194: ok 721 194: ok 722 194: ok 723 194: ok 724 194: ok 725 194: ok 726 194: ok 727 194: ok 728 194: ok 729 194: ok 730 194: ok 731 194: ok 732 194: ok 733 194: ok 734 194: ok 735 194: ok 736 194: ok 737 194: ok 738 194: ok 739 194: ok 740 194: ok 741 194: ok 742 194: ok 743 194: ok 744 194: ok 745 194: ok 746 194: ok 747 194: ok 748 194: ok 749 194: ok 750 194: ok 751 194: ok 752 194: ok 753 194: ok 754 194: ok 755 194: ok 756 194: ok 757 194: ok 758 194: ok 759 194: ok 760 194: ok 761 194: ok 762 194: ok 763 194: ok 764 194: ok 765 194: ok 766 194: ok 767 194: ok 768 194: ok 769 194: ok 770 194: ok 771 194: ok 772 194: ok 773 194: ok 774 194: ok 775 194: ok 776 194: ok 777 194: ok 778 194: ok 779 194: ok 780 194: ok 781 194: ok 782 194: ok 783 194: ok 784 194: ok 785 194: ok 786 194: ok 787 194: ok 788 194: ok 789 194: ok 790 194: ok 791 194: ok 792 194: ok 793 194: ok 794 194: ok 795 194: ok 796 194: ok 797 194: ok 798 194: ok 799 194: ok 800 194: ok 801 194: ok 802 194: ok 803 194: ok 804 194: ok 805 194: ok 806 194: ok 807 194: ok 808 194: ok 809 194: ok 810 194: ok 811 194: ok 812 194: ok 813 194: ok 814 194: ok 815 194: ok 816 194: ok 817 194: ok 818 194: ok 819 194: ok 820 194: ok 821 194: ok 822 194: ok 823 194: ok 824 194: ok 825 194: ok 826 194: ok 827 194: ok 828 194: ok 829 194: ok 830 194: ok 831 194: ok 832 194: ok 833 194: ok 834 194: ok 835 194: ok 836 194: ok 837 194: ok 838 194: ok 839 194: ok 840 194: ok 841 194: ok 842 194: ok 843 194: ok 844 194: ok 845 194: ok 846 194: ok 847 194: ok 848 194: ok 849 194: ok 850 194: ok 851 194: ok 852 194: ok 853 194: ok 854 194: ok 855 194: ok 856 194: ok 857 194: ok 858 194: ok 859 194: ok 860 194: ok 861 194: ok 862 194: ok 863 194: ok 864 194: ok 865 194: ok 866 194: ok 867 194: ok 868 194: ok 869 194: ok 870 194: ok 871 194: ok 872 194: ok 873 194: ok 874 194: ok 875 194: ok 876 194: ok 877 194: ok 878 194: ok 879 194: ok 880 194: ok 881 194: ok 882 194: ok 883 194: ok 884 194: ok 885 194: ok 886 194: ok 887 194: ok 888 194: ok 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194: ok 1360 194: ok 1361 194: ok 1362 194: ok 1363 194: ok 1364 194: ok 1365 194: ok 1366 194: ok 1367 194: ok 1368 194: ok 1369 194: ok 1370 194: ok 1371 194: ok 1372 194: ok 1373 194: ok 1374 194: ok 1375 194: ok 1376 194: ok 1377 194: ok 1378 194: ok 1379 194: ok 1380 194: ok 1381 194: ok 1382 194: ok 1383 194: ok 1384 194: ok 1385 194: ok 1386 194: ok 1387 194: ok 1388 194: ok 1389 194: ok 1390 194: ok 1391 194: ok 1392 194: ok 1393 194: ok 1394 194: ok 1395 194: ok 1396 194: ok 1397 194: ok 1398 194: ok 1399 194: ok 1400 194: ok 1401 194: ok 1402 194: ok 1403 194: ok 1404 194: ok 1405 194: ok 1406 194: ok 1407 194: ok 1408 194: ok 1409 194: ok 1410 194: ok 1411 194: ok 1412 194: ok 1413 194: ok 1414 194: ok 1415 194: ok 1416 194: ok 1417 194: ok 1418 194: ok 1419 194: ok 1420 194: ok 1421 194: ok 1422 194: ok 1423 194: ok 1424 194: ok 1425 194: ok 1426 194: ok 1427 194: ok 1428 194: ok 1429 194: ok 1430 194: ok 1431 194: ok 1432 194: ok 1433 194: ok 1434 194: ok 1435 194: ok 1436 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194: ok 1822 194: ok 1823 194: ok 1824 194: ok 1825 194: ok 1826 194: ok 1827 194: ok 1828 194: ok 1829 194: ok 1830 194: ok 1831 194: ok 1832 194: ok 1833 194: ok 1834 194: ok 1835 194: ok 1836 194: ok 1837 194: ok 1838 194: ok 1839 194: ok 1840 194: ok 1841 194: ok 1842 194: ok 1843 194: ok 1844 194: ok 1845 194: ok 1846 194: ok 1847 194: ok 1848 194: ok 1849 194: ok 1850 194: ok 1851 194: ok 1852 194: ok 1853 194: ok 1854 194: ok 1855 194: ok 1856 194: ok 1857 194: ok 1858 194: ok 1859 194: ok 1860 194: ok 1861 194: ok 1862 194: ok 1863 194: ok 1864 194: ok 1865 194: ok 1866 194: ok 1867 194: ok 1868 194: ok 1869 194: ok 1870 194: ok 1871 194: ok 1872 194: ok 1873 194: ok 1874 194: ok 1875 194: ok 1876 194: ok 1877 194: ok 1878 194: ok 1879 194: ok 1880 194: ok 1881 194: ok 1882 194: ok 1883 194: ok 1884 194: ok 1885 194: ok 1886 194: ok 1887 194: ok 1888 194: ok 1889 194: ok 1890 194: ok 1891 194: ok 1892 194: ok 1893 194: ok 1894 194: ok 1895 194: ok 1896 194: ok 1897 194: ok 1898 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194: ok 2053 194: ok 2054 194: ok 2055 194: ok 2056 194: ok 2057 194: ok 2058 194: ok 2059 194: ok 2060 194: ok 2061 194: ok 2062 194: ok 2063 194: ok 2064 194: ok 2065 194: ok 2066 194: ok 2067 194: ok 2068 194: ok 2069 194: ok 2070 194: ok 2071 194: ok 2072 194: ok 2073 194: ok 2074 194: ok 2075 194: ok 2076 194: ok 2077 194: ok 2078 194: ok 2079 194: ok 2080 194: ok 2081 194: ok 2082 194: ok 2083 194: ok 2084 194: ok 2085 194: ok 2086 194: ok 2087 194: ok 2088 194: ok 2089 194: ok 2090 194: ok 2091 194: ok 2092 194: ok 2093 194: ok 2094 194: ok 2095 194: ok 2096 194: ok 2097 194: ok 2098 194: ok 2099 194: ok 2100 194: ok 2101 194: ok 2102 194: ok 2103 194: ok 2104 194: ok 2105 194: ok 2106 194: ok 2107 194: ok 2108 194: ok 2109 194: ok 2110 194: ok 2111 194: ok 2112 194: ok 2113 194: ok 2114 194: ok 2115 194: ok 2116 194: ok 2117 194: ok 2118 194: ok 2119 194: ok 2120 194: ok 2121 194: ok 2122 194: ok 2123 194: ok 2124 194: ok 2125 194: ok 2126 194: ok 2127 194: ok 2128 194: ok 2129 194: ok 2130 194: ok 2131 194: ok 2132 194: ok 2133 194: ok 2134 194: ok 2135 194: ok 2136 194: ok 2137 194: ok 2138 194: ok 2139 194: ok 2140 194: ok 2141 194: ok 2142 194: ok 2143 194: ok 2144 194: ok 2145 194: ok 2146 194: ok 2147 194: ok 2148 194: ok 2149 194: ok 2150 194: ok 2151 194: ok 2152 194: ok 2153 194: ok 2154 194: ok 2155 194: ok 2156 194: ok 2157 194: ok 2158 194: ok 2159 194: ok 2160 194: ok 2161 194: ok 2162 194: ok 2163 194: ok 2164 194: ok 2165 194: ok 2166 194: ok 2167 194: ok 2168 194: ok 2169 194: ok 2170 194: ok 2171 194: ok 2172 194: ok 2173 194: ok 2174 194: ok 2175 194: ok 2176 194: ok 2177 194: ok 2178 194: ok 2179 194: ok 2180 194: ok 2181 194: ok 2182 194: ok 2183 194: ok 2184 194: ok 2185 194: ok 2186 194: ok 2187 194: ok 2188 194: ok 2189 194: ok 2190 194: ok 2191 194: ok 2192 194: ok 2193 194: ok 2194 194: ok 2195 194: ok 2196 194: ok 2197 194: ok 2198 194: ok 2199 194: ok 2200 194: ok 2201 194: ok 2202 194: ok 2203 194: ok 2204 194: ok 2205 194: ok 2206 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194: ok 2284 194: ok 2285 194: ok 2286 194: ok 2287 194: ok 2288 194: ok 2289 194: ok 2290 194: ok 2291 194: ok 2292 194: ok 2293 194: ok 2294 194: ok 2295 194: ok 2296 194: ok 2297 194: ok 2298 194: ok 2299 194: ok 2300 194: ok 2301 194: ok 2302 194: ok 2303 194: ok 2304 194: ok 2305 194: ok 2306 194: ok 2307 194: ok 2308 194: ok 2309 194: ok 2310 194: ok 2311 194: ok 2312 194: ok 2313 194: ok 2314 194: ok 2315 194: ok 2316 194: ok 2317 194: ok 2318 194: ok 2319 194: ok 2320 194: ok 2321 194: ok 2322 194: ok 2323 194: ok 2324 194: ok 2325 194: ok 2326 194: ok 2327 194: ok 2328 194: ok 2329 194: ok 2330 194: ok 2331 194: ok 2332 194: ok 2333 194: ok 2334 194: ok 2335 194: ok 2336 194: ok 2337 194: ok 2338 194: ok 2339 194: ok 2340 194: ok 2341 194: ok 2342 194: ok 2343 194: ok 2344 194: ok 2345 194: ok 2346 194: ok 2347 194: ok 2348 194: ok 2349 194: ok 2350 194: ok 2351 194: ok 2352 194: ok 2353 194: ok 2354 194: ok 2355 194: ok 2356 194: ok 2357 194: ok 2358 194: ok 2359 194: ok 2360 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10056 194: ok 10057 194: ok 10058 194: ok 10059 194: ok 10060 194: ok 10061 194: ok 10062 194: ok 10063 194: ok 10064 194: ok 10065 194: ok 10066 194: ok 10067 194: ok 10068 194: ok 10069 194: ok 10070 194: ok 10071 194: ok 10072 194: ok 10073 194: ok 10074 194: ok 10075 194: ok 10076 194: ok 10077 194: ok 10078 194: ok 10079 194: ok 10080 194: ok 10081 194: ok 10082 194: ok 10083 194: ok 10084 194: ok 10085 194: ok 10086 194: ok 10087 194: ok 10088 194: ok 10089 194: ok 10090 194: ok 10091 194: ok 10092 194: ok 10093 194: ok 10094 194: ok 10095 194: ok 10096 194: ok 10097 194: ok 10098 194: ok 10099 194: ok 10100 194: ok 10101 194: ok 10102 194: ok 10103 194: ok 10104 194: ok 10105 194: ok 10106 194: ok 10107 194: ok 10108 194: ok 10109 194: ok 10110 194: ok 10111 194: ok 10112 194: ok 10113 194: ok 10114 194: ok 10115 194: ok 10116 194: ok 10117 194: ok 10118 194: ok 10119 194: ok 10120 194: ok 10121 194: ok 10122 194: ok 10123 194: ok 10124 194: ok 10125 194: ok 10126 194: ok 10127 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ok 10199 194: ok 10200 194: ok 10201 194: ok 10202 194: ok 10203 194: ok 10204 194: ok 10205 194: ok 10206 194: ok 10207 194: ok 10208 194: ok 10209 194: ok 10210 194: ok 10211 194: ok 10212 194: ok 10213 194: ok 10214 194: ok 10215 194: ok 10216 194: ok 10217 194: ok 10218 194: ok 10219 194: ok 10220 194: ok 10221 194: ok 10222 194: ok 10223 194: ok 10224 194: ok 10225 194: ok 10226 194: ok 10227 194: ok 10228 194: ok 10229 194: ok 10230 194: ok 10231 194: ok 10232 194: ok 10233 194: ok 10234 194: ok 10235 194: ok 10236 194: ok 10237 194: ok 10238 194: ok 10239 194: ok 10240 194: ok 10241 194: ok 10242 194: ok 10243 194: ok 10244 194: ok 10245 194: ok 10246 194: ok 10247 194: ok 10248 194: ok 10249 194: ok 10250 194: ok 10251 194: ok 10252 194: ok 10253 194: ok 10254 194: ok 10255 194: ok 10256 194: ok 10257 194: ok 10258 194: ok 10259 194: ok 10260 194: ok 10261 194: ok 10262 194: ok 10263 194: ok 10264 194: ok 10265 194: ok 10266 194: ok 10267 194: ok 10268 194: ok 10269 194: ok 10270 194: ok 10271 194: ok 10272 194: ok 10273 194: ok 10274 194: ok 10275 194: ok 10276 194: ok 10277 194: ok 10278 194: ok 10279 194: ok 10280 194: ok 10281 194: ok 10282 194: ok 10283 194: ok 10284 194: ok 10285 194: ok 10286 194: ok 10287 194: ok 10288 194: ok 10289 194: ok 10290 194: ok 10291 194: ok 10292 194: ok 10293 194: ok 10294 194: ok 10295 194: ok 10296 194: ok 10297 194: ok 10298 194: ok 10299 194: ok 10300 194: ok 10301 194: ok 10302 194: ok 10303 194: ok 10304 194: ok 10305 194: ok 10306 194: ok 10307 194: ok 10308 194: ok 10309 194: ok 10310 194: ok 10311 194: ok 10312 194: ok 10313 194: ok 10314 194: ok 10315 194: ok 10316 194: ok 10317 194: ok 10318 194: ok 10319 194: ok 10320 194: ok 10321 194: ok 10322 194: ok 10323 194: ok 10324 194: ok 10325 194: ok 10326 194: ok 10327 194: ok 10328 194: ok 10329 194: ok 10330 194: ok 10331 194: ok 10332 194: ok 10333 194: ok 10334 194: ok 10335 194: ok 10336 194: ok 10337 194: ok 10338 194: ok 10339 194: ok 10340 194: ok 10341 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ok 10413 194: ok 10414 194: ok 10415 194: ok 10416 194: ok 10417 194: ok 10418 194: ok 10419 194: ok 10420 194: ok 10421 194: ok 10422 194: ok 10423 194: ok 10424 194: ok 10425 194: ok 10426 194: ok 10427 194: ok 10428 194: ok 10429 194: ok 10430 194: ok 10431 194: ok 10432 194: ok 10433 194: ok 10434 194: ok 10435 194: ok 10436 194: ok 10437 194: ok 10438 194: ok 10439 194: ok 10440 194: ok 10441 194: ok 10442 194: ok 10443 194: ok 10444 194: ok 10445 194: ok 10446 194: ok 10447 194: ok 10448 194: ok 10449 194: ok 10450 194: ok 10451 194: ok 10452 194: ok 10453 194: ok 10454 194: ok 10455 194: ok 10456 194: ok 10457 194: ok 10458 194: ok 10459 194: ok 10460 194: ok 10461 194: ok 10462 194: ok 10463 194: ok 10464 194: ok 10465 194: ok 10466 194: ok 10467 194: ok 10468 194: ok 10469 194: ok 10470 194: ok 10471 194: ok 10472 194: ok 10473 194: ok 10474 194: ok 10475 194: ok 10476 194: ok 10477 194: ok 10478 194: ok 10479 194: ok 10480 194: ok 10481 194: ok 10482 194: ok 10483 194: ok 10484 194: ok 10485 194: ok 10486 194: ok 10487 194: ok 10488 194: ok 10489 194: ok 10490 194: ok 10491 194: ok 10492 194: ok 10493 194: ok 10494 194: ok 10495 194: ok 10496 194: ok 10497 194: ok 10498 194: ok 10499 194: ok 10500 194: ok 10501 194: ok 10502 194: ok 10503 194: ok 10504 194: ok 10505 194: ok 10506 194: ok 10507 194: ok 10508 194: ok 10509 194: ok 10510 194: ok 10511 194: ok 10512 194: ok 10513 194: ok 10514 194: ok 10515 194: ok 10516 194: ok 10517 194: ok 10518 194: ok 10519 194: ok 10520 194: ok 10521 194: ok 10522 194: ok 10523 194: ok 10524 194: ok 10525 194: ok 10526 194: ok 10527 194: ok 10528 194: ok 10529 194: ok 10530 194: ok 10531 194: ok 10532 194: ok 10533 194: ok 10534 194: ok 10535 194: ok 10536 194: ok 10537 194: ok 10538 194: ok 10539 194: ok 10540 194: ok 10541 194: ok 10542 194: ok 10543 194: ok 10544 194: ok 10545 194: ok 10546 194: ok 10547 194: ok 10548 194: ok 10549 194: ok 10550 194: ok 10551 194: ok 10552 194: ok 10553 194: ok 10554 194: ok 10555 194: ok 10556 194: ok 10557 194: ok 10558 194: ok 10559 194: ok 10560 194: ok 10561 194: ok 10562 194: ok 10563 194: ok 10564 194: ok 10565 194: ok 10566 194: ok 10567 194: ok 10568 194: ok 10569 194: ok 10570 194: ok 10571 194: ok 10572 194: ok 10573 194: ok 10574 194: ok 10575 194: ok 10576 194: ok 10577 194: ok 10578 194: ok 10579 194: ok 10580 194: ok 10581 194: ok 10582 194: ok 10583 194: ok 10584 194: ok 10585 194: ok 10586 194: ok 10587 194: ok 10588 194: ok 10589 194: ok 10590 194: ok 10591 194: ok 10592 194: ok 10593 194: ok 10594 194: ok 10595 194: ok 10596 194: ok 10597 194: ok 10598 194: ok 10599 194: ok 10600 194: ok 10601 194: ok 10602 194: ok 10603 194: ok 10604 194: ok 10605 194: ok 10606 194: ok 10607 194: ok 10608 194: ok 10609 194: ok 10610 194: ok 10611 194: ok 10612 194: ok 10613 194: ok 10614 194: ok 10615 194: ok 10616 194: ok 10617 194: ok 10618 194: ok 10619 194: ok 10620 194: ok 10621 194: ok 10622 194: ok 10623 194: ok 10624 194: ok 10625 194: ok 10626 194: ok 10627 194: ok 10628 194: ok 10629 194: ok 10630 194: ok 10631 194: ok 10632 194: ok 10633 194: ok 10634 194: ok 10635 194: ok 10636 194: ok 10637 194: ok 10638 194: ok 10639 194: ok 10640 194: ok 10641 194: ok 10642 194: ok 10643 194: ok 10644 194: ok 10645 194: ok 10646 194: ok 10647 194: ok 10648 194: ok 10649 194: ok 10650 194: ok 10651 194: ok 10652 194: ok 10653 194: ok 10654 194: ok 10655 194: ok 10656 194: ok 10657 194: ok 10658 194: ok 10659 194: ok 10660 194: ok 10661 194: ok 10662 194: ok 10663 194: ok 10664 194: ok 10665 194: ok 10666 194: ok 10667 194: ok 10668 194: ok 10669 194: ok 10670 194: ok 10671 194: ok 10672 194: ok 10673 194: ok 10674 194: ok 10675 194: ok 10676 194: ok 10677 194: ok 10678 194: ok 10679 194: ok 10680 194: ok 10681 194: ok 10682 194: ok 10683 194: ok 10684 194: ok 10685 194: ok 10686 194: ok 10687 194: ok 10688 194: ok 10689 194: ok 10690 194: ok 10691 194: ok 10692 194: ok 10693 194: ok 10694 194: ok 10695 194: ok 10696 194: ok 10697 194: ok 10698 194: ok 10699 194: ok 10700 194: ok 10701 194: ok 10702 194: ok 10703 194: ok 10704 194: ok 10705 194: ok 10706 194: ok 10707 194: ok 10708 194: ok 10709 194: ok 10710 194: ok 10711 194: ok 10712 194: ok 10713 194: ok 10714 194: ok 10715 194: ok 10716 194: ok 10717 194: ok 10718 194: ok 10719 194: ok 10720 194: ok 10721 194: ok 10722 194: ok 10723 194: ok 10724 194: ok 10725 194: ok 10726 194: ok 10727 194: ok 10728 194: ok 10729 194: ok 10730 194: ok 10731 194: ok 10732 194: ok 10733 194: ok 10734 194: ok 10735 194: ok 10736 194: ok 10737 194: ok 10738 194: ok 10739 194: ok 10740 194: ok 10741 194: ok 10742 194: ok 10743 194: ok 10744 194: ok 10745 194: ok 10746 194: ok 10747 194: ok 10748 194: ok 10749 194: ok 10750 194: ok 10751 194: ok 10752 194: ok 10753 194: ok 10754 194: ok 10755 194: ok 10756 194: ok 10757 194: ok 10758 194: ok 10759 194: ok 10760 194: ok 10761 194: ok 10762 194: ok 10763 194: ok 10764 194: ok 10765 194: ok 10766 194: ok 10767 194: ok 10768 194: ok 10769 194: ok 10770 194: ok 10771 194: ok 10772 194: ok 10773 194: ok 10774 194: ok 10775 194: ok 10776 194: ok 10777 194: ok 10778 194: ok 10779 194: ok 10780 194: ok 10781 194: ok 10782 194: ok 10783 194: ok 10784 194: ok 10785 194: ok 10786 194: ok 10787 194: ok 10788 194: ok 10789 194: ok 10790 194: ok 10791 194: ok 10792 194: ok 10793 194: ok 10794 194: ok 10795 194: ok 10796 194: ok 10797 194: ok 10798 194: ok 10799 194: ok 10800 194: ok 10801 194: ok 10802 194: ok 10803 194: ok 10804 194: ok 10805 194: ok 10806 194: ok 10807 194: ok 10808 194: ok 10809 194: ok 10810 194: ok 10811 194: ok 10812 194: ok 10813 194: ok 10814 194: ok 10815 194: ok 10816 194: ok 10817 194: ok 10818 194: ok 10819 194: ok 10820 194: ok 10821 194: ok 10822 194: ok 10823 194: ok 10824 194: ok 10825 194: ok 10826 194: ok 10827 194: ok 10828 194: ok 10829 194: ok 10830 194: ok 10831 194: ok 10832 194: ok 10833 194: ok 10834 194: ok 10835 194: ok 10836 194: ok 10837 194: ok 10838 194: ok 10839 194: ok 10840 194: ok 10841 194: ok 10842 194: ok 10843 194: ok 10844 194: ok 10845 194: ok 10846 194: ok 10847 194: ok 10848 194: ok 10849 194: ok 10850 194: ok 10851 194: ok 10852 194: ok 10853 194: ok 10854 194: ok 10855 194: ok 10856 194: ok 10857 194: ok 10858 194: ok 10859 194: ok 10860 194: ok 10861 194: ok 10862 194: ok 10863 194: ok 10864 194: ok 10865 194: ok 10866 194: ok 10867 194: ok 10868 194: ok 10869 194: ok 10870 194: ok 10871 194: ok 10872 194: ok 10873 194: ok 10874 194: ok 10875 194: ok 10876 194: ok 10877 194: ok 10878 194: ok 10879 194: ok 10880 194: ok 10881 194: ok 10882 194: ok 10883 194: ok 10884 194: ok 10885 194: ok 10886 194: ok 10887 194: ok 10888 194: ok 10889 194: ok 10890 194: ok 10891 194: ok 10892 194: ok 10893 194: ok 10894 194: ok 10895 194: ok 10896 194: ok 10897 194: ok 10898 194: ok 10899 194: ok 10900 194: ok 10901 194: ok 10902 194: ok 10903 194: ok 10904 194: ok 10905 194: ok 10906 194: ok 10907 194: ok 10908 194: ok 10909 194: ok 10910 194: ok 10911 194: ok 10912 194: ok 10913 194: ok 10914 194: ok 10915 194: ok 10916 194: ok 10917 194: ok 10918 194: ok 10919 194: ok 10920 194: ok 10921 194: ok 10922 194: ok 10923 194: ok 10924 194: ok 10925 194: ok 10926 194: ok 10927 194: ok 10928 194: ok 10929 194: ok 10930 194: ok 10931 194: ok 10932 194: ok 10933 194: ok 10934 194: ok 10935 194: ok 10936 194: ok 10937 194: ok 10938 194: ok 10939 194: ok 10940 194: ok 10941 194: ok 10942 194: ok 10943 194: ok 10944 194: ok 10945 194: ok 10946 194: ok 10947 194: ok 10948 194: ok 10949 194: ok 10950 194: ok 10951 194: ok 10952 194: ok 10953 194: ok 10954 194: ok 10955 194: ok 10956 194: ok 10957 194: ok 10958 194: ok 10959 194: ok 10960 194: ok 10961 194: ok 10962 194: ok 10963 194: ok 10964 194: ok 10965 194: ok 10966 194: ok 10967 194: ok 10968 194: ok 10969 194: ok 10970 194: ok 10971 194: ok 10972 194: ok 10973 194: ok 10974 194: ok 10975 194: ok 10976 194: ok 10977 194: ok 10978 194: ok 10979 194: ok 10980 194: ok 10981 194: ok 10982 194: ok 10983 194: ok 10984 194: ok 10985 194: ok 10986 194: ok 10987 194: ok 10988 194: ok 10989 194: ok 10990 194: ok 10991 194: ok 10992 194: ok 10993 194: ok 10994 194: ok 10995 194: ok 10996 194: ok 10997 194: ok 10998 194: ok 10999 194: ok 11000 194: ok 11001 194: ok 11002 194: ok 11003 194: ok 11004 194: ok 11005 194: ok 11006 194: ok 11007 194: ok 11008 194: ok 11009 194: ok 11010 194: ok 11011 194: ok 11012 194: ok 11013 194: ok 11014 194: ok 11015 194: ok 11016 194: ok 11017 194: ok 11018 194: ok 11019 194: ok 11020 194: ok 11021 194: ok 11022 194: ok 11023 194: ok 11024 194: ok 11025 194: ok 11026 194: ok 11027 194: ok 11028 194: ok 11029 194: ok 11030 194: ok 11031 194: ok 11032 194: ok 11033 194: ok 11034 194: ok 11035 194: ok 11036 194: ok 11037 194: ok 11038 194: ok 11039 194: ok 11040 194: ok 11041 194: ok 11042 194: ok 11043 194: ok 11044 194: ok 11045 194: ok 11046 194: ok 11047 194: ok 11048 194: ok 11049 194: ok 11050 194: ok 11051 194: ok 11052 194: ok 11053 194: ok 11054 194: ok 11055 194: ok 11056 194: ok 11057 194: ok 11058 194: ok 11059 194: ok 11060 194: ok 11061 194: ok 11062 194: ok 11063 194: ok 11064 194: ok 11065 194: ok 11066 194: ok 11067 194: ok 11068 194: ok 11069 194: ok 11070 194: ok 11071 194: ok 11072 194: ok 11073 194: ok 11074 194: ok 11075 194: ok 11076 194: ok 11077 194: ok 11078 194: ok 11079 194: ok 11080 194: ok 11081 194: ok 11082 194: ok 11083 194: ok 11084 194: ok 11085 194: ok 11086 194: ok 11087 194: ok 11088 194: ok 11089 194: ok 11090 194: ok 11091 194: ok 11092 194: ok 11093 194: ok 11094 194: ok 11095 194: ok 11096 194: ok 11097 194: ok 11098 194: ok 11099 194: ok 11100 194: ok 11101 194: ok 11102 194: ok 11103 194: ok 11104 194: ok 11105 194: ok 11106 194: ok 11107 194: ok 11108 194: ok 11109 194: ok 11110 194: ok 11111 194: ok 11112 194: ok 11113 194: ok 11114 194: ok 11115 194: ok 11116 194: ok 11117 194: ok 11118 194: ok 11119 194: ok 11120 194: ok 11121 194: ok 11122 194: ok 11123 194: ok 11124 194: ok 11125 194: ok 11126 194: ok 11127 194: ok 11128 194: ok 11129 194: ok 11130 194: ok 11131 194: ok 11132 194: ok 11133 194: ok 11134 194: ok 11135 194: ok 11136 194: ok 11137 194: ok 11138 194: ok 11139 194: ok 11140 194: ok 11141 194: ok 11142 194: ok 11143 194: ok 11144 194: ok 11145 194: ok 11146 194: ok 11147 194: ok 11148 194: ok 11149 194: ok 11150 194: ok 11151 194: ok 11152 194: ok 11153 194: ok 11154 194: ok 11155 194: ok 11156 194: ok 11157 194: ok 11158 194: ok 11159 194: ok 11160 194: ok 11161 194: ok 11162 194: ok 11163 194: ok 11164 194: ok 11165 194: ok 11166 194: ok 11167 194: ok 11168 194: ok 11169 194: ok 11170 194: ok 11171 194: ok 11172 194: ok 11173 194: ok 11174 194: ok 11175 194: ok 11176 194: ok 11177 194: ok 11178 194: ok 11179 194: ok 11180 194: ok 11181 194: ok 11182 194: ok 11183 194: ok 11184 194: ok 11185 194: ok 11186 194: ok 11187 194: ok 11188 194: ok 11189 194: ok 11190 194: ok 11191 194: ok 11192 194: ok 11193 194: ok 11194 194: ok 11195 194: ok 11196 194: ok 11197 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ok 11269 194: ok 11270 194: ok 11271 194: ok 11272 194: ok 11273 194: ok 11274 194: ok 11275 194: ok 11276 194: ok 11277 194: ok 11278 194: ok 11279 194: ok 11280 194: ok 11281 194: ok 11282 194: ok 11283 194: ok 11284 194: ok 11285 194: ok 11286 194: ok 11287 194: ok 11288 194: ok 11289 194: ok 11290 194: ok 11291 194: ok 11292 194: ok 11293 194: ok 11294 194: ok 11295 194: ok 11296 194: ok 11297 194: ok 11298 194: ok 11299 194: ok 11300 194: ok 11301 194: ok 11302 194: ok 11303 194: ok 11304 194: ok 11305 194: ok 11306 194: ok 11307 194: ok 11308 194: ok 11309 194: ok 11310 194: ok 11311 194: ok 11312 194: ok 11313 194: ok 11314 194: ok 11315 194: ok 11316 194: ok 11317 194: ok 11318 194: ok 11319 194: ok 11320 194: ok 11321 194: ok 11322 194: ok 11323 194: ok 11324 194: ok 11325 194: ok 11326 194: ok 11327 194: ok 11328 194: ok 11329 194: ok 11330 194: ok 11331 194: ok 11332 194: ok 11333 194: ok 11334 194: ok 11335 194: ok 11336 194: ok 11337 194: ok 11338 194: ok 11339 194: ok 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ok 11483 194: ok 11484 194: ok 11485 194: ok 11486 194: ok 11487 194: ok 11488 194: ok 11489 194: ok 11490 194: ok 11491 194: ok 11492 194: ok 11493 194: ok 11494 194: ok 11495 194: ok 11496 194: ok 11497 194: ok 11498 194: ok 11499 194: ok 11500 194: ok 11501 194: ok 11502 194: ok 11503 194: ok 11504 194: ok 11505 194: ok 11506 194: ok 11507 194: ok 11508 194: ok 11509 194: ok 11510 194: ok 11511 194: ok 11512 194: ok 11513 194: ok 11514 194: ok 11515 194: ok 11516 194: ok 11517 194: ok 11518 194: ok 11519 194: ok 11520 194: ok 11521 194: ok 11522 194: ok 11523 194: ok 11524 194: ok 11525 194: ok 11526 194: ok 11527 194: ok 11528 194: ok 11529 194: ok 11530 194: ok 11531 194: ok 11532 194: ok 11533 194: ok 11534 194: ok 11535 194: ok 11536 194: ok 11537 194: ok 11538 194: ok 11539 194: ok 11540 194: ok 11541 194: ok 11542 194: ok 11543 194: ok 11544 194: ok 11545 194: ok 11546 194: ok 11547 194: ok 11548 194: ok 11549 194: ok 11550 194: ok 11551 194: ok 11552 194: ok 11553 194: ok 11554 194: ok 11555 194: ok 11556 194: ok 11557 194: ok 11558 194: ok 11559 194: ok 11560 194: ok 11561 194: ok 11562 194: ok 11563 194: ok 11564 194: ok 11565 194: ok 11566 194: ok 11567 194: ok 11568 194: ok 11569 194: ok 11570 194: ok 11571 194: ok 11572 194: ok 11573 194: ok 11574 194: ok 11575 194: ok 11576 194: ok 11577 194: ok 11578 194: ok 11579 194: ok 11580 194: ok 11581 194: ok 11582 194: ok 11583 194: ok 11584 194: ok 11585 194: ok 11586 194: ok 11587 194: ok 11588 194: ok 11589 194: ok 11590 194: ok 11591 194: ok 11592 194: ok 11593 194: ok 11594 194: ok 11595 194: ok 11596 194: ok 11597 194: ok 11598 194: ok 11599 194: ok 11600 194: ok 11601 194: ok 11602 194: ok 11603 194: ok 11604 194: ok 11605 194: ok 11606 194: ok 11607 194: ok 11608 194: ok 11609 194: ok 11610 194: ok 11611 194: ok 11612 194: ok 11613 194: ok 11614 194: ok 11615 194: ok 11616 194: ok 11617 194: ok 11618 194: ok 11619 194: ok 11620 194: ok 11621 194: ok 11622 194: ok 11623 194: ok 11624 194: ok 11625 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ok 11697 194: ok 11698 194: ok 11699 194: ok 11700 194: ok 11701 194: ok 11702 194: ok 11703 194: ok 11704 194: ok 11705 194: ok 11706 194: ok 11707 194: ok 11708 194: ok 11709 194: ok 11710 194: ok 11711 194: ok 11712 194: ok 11713 194: ok 11714 194: ok 11715 194: ok 11716 194: ok 11717 194: ok 11718 194: ok 11719 194: ok 11720 194: ok 11721 194: ok 11722 194: ok 11723 194: ok 11724 194: ok 11725 194: ok 11726 194: ok 11727 194: ok 11728 194: ok 11729 194: ok 11730 194: ok 11731 194: ok 11732 194: ok 11733 194: ok 11734 194: ok 11735 194: ok 11736 194: ok 11737 194: ok 11738 194: ok 11739 194: ok 11740 194: ok 11741 194: ok 11742 194: ok 11743 194: ok 11744 194: ok 11745 194: ok 11746 194: ok 11747 194: ok 11748 194: ok 11749 194: ok 11750 194: ok 11751 194: ok 11752 194: ok 11753 194: ok 11754 194: ok 11755 194: ok 11756 194: ok 11757 194: ok 11758 194: ok 11759 194: ok 11760 194: ok 11761 194: ok 11762 194: ok 11763 194: ok 11764 194: ok 11765 194: ok 11766 194: ok 11767 194: ok 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ok 11911 194: ok 11912 194: ok 11913 194: ok 11914 194: ok 11915 194: ok 11916 194: ok 11917 194: ok 11918 194: ok 11919 194: ok 11920 194: ok 11921 194: ok 11922 194: ok 11923 194: ok 11924 194: ok 11925 194: ok 11926 194: ok 11927 194: ok 11928 194: ok 11929 194: ok 11930 194: ok 11931 194: ok 11932 194: ok 11933 194: ok 11934 194: ok 11935 194: ok 11936 194: ok 11937 194: ok 11938 194: ok 11939 194: ok 11940 194: ok 11941 194: ok 11942 194: ok 11943 194: ok 11944 194: ok 11945 194: ok 11946 194: ok 11947 194: ok 11948 194: ok 11949 194: ok 11950 194: ok 11951 194: ok 11952 194: ok 11953 194: ok 11954 194: ok 11955 194: ok 11956 194: ok 11957 194: ok 11958 194: ok 11959 194: ok 11960 194: ok 11961 194: ok 11962 194: ok 11963 194: ok 11964 194: ok 11965 194: ok 11966 194: ok 11967 194: ok 11968 194: ok 11969 194: ok 11970 194: ok 11971 194: ok 11972 194: ok 11973 194: ok 11974 194: ok 11975 194: ok 11976 194: ok 11977 194: ok 11978 194: ok 11979 194: ok 11980 194: ok 11981 194: ok 11982 194: ok 11983 194: ok 11984 194: ok 11985 194: ok 11986 194: ok 11987 194: ok 11988 194: ok 11989 194: ok 11990 194: ok 11991 194: ok 11992 194: ok 11993 194: ok 11994 194: ok 11995 194: ok 11996 194: ok 11997 194: ok 11998 194: ok 11999 194: ok 12000 194: ok 12001 194: ok 12002 194: ok 12003 194: ok 12004 194: ok 12005 194: ok 12006 194: ok 12007 194: ok 12008 194: ok 12009 194: ok 12010 194: ok 12011 194: ok 12012 194: ok 12013 194: ok 12014 194: ok 12015 194: ok 12016 194: ok 12017 194: ok 12018 194: ok 12019 194: ok 12020 194: ok 12021 194: ok 12022 194: ok 12023 194: ok 12024 194: ok 12025 194: ok 12026 194: ok 12027 194: ok 12028 194: ok 12029 194: ok 12030 194: ok 12031 194: ok 12032 194: ok 12033 194: ok 12034 194: ok 12035 194: ok 12036 194: ok 12037 194: ok 12038 194: ok 12039 194: ok 12040 194: ok 12041 194: ok 12042 194: ok 12043 194: ok 12044 194: ok 12045 194: ok 12046 194: ok 12047 194: ok 12048 194: ok 12049 194: ok 12050 194: ok 12051 194: ok 12052 194: ok 12053 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ok 12125 194: ok 12126 194: ok 12127 194: ok 12128 194: ok 12129 194: ok 12130 194: ok 12131 194: ok 12132 194: ok 12133 194: ok 12134 194: ok 12135 194: ok 12136 194: ok 12137 194: ok 12138 194: ok 12139 194: ok 12140 194: ok 12141 194: ok 12142 194: ok 12143 194: ok 12144 194: ok 12145 194: ok 12146 194: ok 12147 194: ok 12148 194: ok 12149 194: ok 12150 194: ok 12151 194: ok 12152 194: ok 12153 194: ok 12154 194: ok 12155 194: ok 12156 194: ok 12157 194: ok 12158 194: ok 12159 194: ok 12160 194: ok 12161 194: ok 12162 194: ok 12163 194: ok 12164 194: ok 12165 194: ok 12166 194: ok 12167 194: ok 12168 194: ok 12169 194: ok 12170 194: ok 12171 194: ok 12172 194: ok 12173 194: ok 12174 194: ok 12175 194: ok 12176 194: ok 12177 194: ok 12178 194: ok 12179 194: ok 12180 194: ok 12181 194: ok 12182 194: ok 12183 194: ok 12184 194: ok 12185 194: ok 12186 194: ok 12187 194: ok 12188 194: ok 12189 194: ok 12190 194: ok 12191 194: ok 12192 194: ok 12193 194: ok 12194 194: ok 12195 194: ok 12196 194: ok 12197 194: ok 12198 194: ok 12199 194: ok 12200 194: ok 12201 194: ok 12202 194: ok 12203 194: ok 12204 194: ok 12205 194: ok 12206 194: ok 12207 194: ok 12208 194: ok 12209 194: ok 12210 194: ok 12211 194: ok 12212 194: ok 12213 194: ok 12214 194: ok 12215 194: ok 12216 194: ok 12217 194: ok 12218 194: ok 12219 194: ok 12220 194: ok 12221 194: ok 12222 194: ok 12223 194: ok 12224 194: ok 12225 194: ok 12226 194: ok 12227 194: ok 12228 194: ok 12229 194: ok 12230 194: ok 12231 194: ok 12232 194: ok 12233 194: ok 12234 194: ok 12235 194: ok 12236 194: ok 12237 194: ok 12238 194: ok 12239 194: ok 12240 194: ok 12241 194: ok 12242 194: ok 12243 194: ok 12244 194: ok 12245 194: ok 12246 194: ok 12247 194: ok 12248 194: ok 12249 194: ok 12250 194: ok 12251 194: ok 12252 194: ok 12253 194: ok 12254 194: ok 12255 194: ok 12256 194: ok 12257 194: ok 12258 194: ok 12259 194: ok 12260 194: ok 12261 194: ok 12262 194: ok 12263 194: ok 12264 194: ok 12265 194: ok 12266 194: ok 12267 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ok 12339 194: ok 12340 194: ok 12341 194: ok 12342 194: ok 12343 194: ok 12344 194: ok 12345 194: ok 12346 194: ok 12347 194: ok 12348 194: ok 12349 194: ok 12350 194: ok 12351 194: ok 12352 194: ok 12353 194: ok 12354 194: ok 12355 194: ok 12356 194: ok 12357 194: ok 12358 194: ok 12359 194: ok 12360 194: ok 12361 194: ok 12362 194: ok 12363 194: ok 12364 194: ok 12365 194: ok 12366 194: ok 12367 194: ok 12368 194: ok 12369 194: ok 12370 194: ok 12371 194: ok 12372 194: ok 12373 194: ok 12374 194: ok 12375 194: ok 12376 194: ok 12377 194: ok 12378 194: ok 12379 194: ok 12380 194: ok 12381 194: ok 12382 194: ok 12383 194: ok 12384 194: ok 12385 194: ok 12386 194: ok 12387 194: ok 12388 194: ok 12389 194: ok 12390 194: ok 12391 194: ok 12392 194: ok 12393 194: ok 12394 194: ok 12395 194: ok 12396 194: ok 12397 194: ok 12398 194: ok 12399 194: ok 12400 194: ok 12401 194: ok 12402 194: ok 12403 194: ok 12404 194: ok 12405 194: ok 12406 194: ok 12407 194: ok 12408 194: ok 12409 194: ok 12410 194: ok 12411 194: ok 12412 194: ok 12413 194: ok 12414 194: ok 12415 194: ok 12416 194: ok 12417 194: ok 12418 194: ok 12419 194: ok 12420 194: ok 12421 194: ok 12422 194: ok 12423 194: ok 12424 194: ok 12425 194: ok 12426 194: ok 12427 194: ok 12428 194: ok 12429 194: ok 12430 194: ok 12431 194: ok 12432 194: ok 12433 194: ok 12434 194: ok 12435 194: ok 12436 194: ok 12437 194: ok 12438 194: ok 12439 194: ok 12440 194: ok 12441 194: ok 12442 194: ok 12443 194: ok 12444 194: ok 12445 194: ok 12446 194: ok 12447 194: ok 12448 194: ok 12449 194: ok 12450 194: ok 12451 194: ok 12452 194: ok 12453 194: ok 12454 194: ok 12455 194: ok 12456 194: ok 12457 194: ok 12458 194: ok 12459 194: ok 12460 194: ok 12461 194: ok 12462 194: ok 12463 194: ok 12464 194: ok 12465 194: ok 12466 194: ok 12467 194: ok 12468 194: ok 12469 194: ok 12470 194: ok 12471 194: ok 12472 194: ok 12473 194: ok 12474 194: ok 12475 194: ok 12476 194: ok 12477 194: ok 12478 194: ok 12479 194: ok 12480 194: ok 12481 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ok 12553 194: ok 12554 194: ok 12555 194: ok 12556 194: ok 12557 194: ok 12558 194: ok 12559 194: ok 12560 194: ok 12561 194: ok 12562 194: ok 12563 194: ok 12564 194: ok 12565 194: ok 12566 194: ok 12567 194: ok 12568 194: ok 12569 194: ok 12570 194: ok 12571 194: ok 12572 194: ok 12573 194: ok 12574 194: ok 12575 194: ok 12576 194: ok 12577 194: ok 12578 194: ok 12579 194: ok 12580 194: ok 12581 194: ok 12582 194: ok 12583 194: ok 12584 194: ok 12585 194: ok 12586 194: ok 12587 194: ok 12588 194: ok 12589 194: ok 12590 194: ok 12591 194: ok 12592 194: ok 12593 194: ok 12594 194: ok 12595 194: ok 12596 194: ok 12597 194: ok 12598 194: ok 12599 194: ok 12600 194: ok 12601 194: ok 12602 194: ok 12603 194: ok 12604 194: ok 12605 194: ok 12606 194: ok 12607 194: ok 12608 194: ok 12609 194: ok 12610 194: ok 12611 194: ok 12612 194: ok 12613 194: ok 12614 194: ok 12615 194: ok 12616 194: ok 12617 194: ok 12618 194: ok 12619 194: ok 12620 194: ok 12621 194: ok 12622 194: ok 12623 194: ok 12624 194: ok 12625 194: ok 12626 194: ok 12627 194: ok 12628 194: ok 12629 194: ok 12630 194: ok 12631 194: ok 12632 194: ok 12633 194: ok 12634 194: ok 12635 194: ok 12636 194: ok 12637 194: ok 12638 194: ok 12639 194: ok 12640 194: ok 12641 194: ok 12642 194: ok 12643 194: ok 12644 194: ok 12645 194: ok 12646 194: ok 12647 194: ok 12648 194: ok 12649 194: ok 12650 194: ok 12651 194: ok 12652 194: ok 12653 194: ok 12654 194: ok 12655 194: ok 12656 194: ok 12657 194: ok 12658 194: ok 12659 194: ok 12660 194: ok 12661 194: ok 12662 194: ok 12663 194: ok 12664 194: ok 12665 194: ok 12666 194: ok 12667 194: ok 12668 194: ok 12669 194: ok 12670 194: ok 12671 194: ok 12672 194: ok 12673 194: ok 12674 194: ok 12675 194: ok 12676 194: ok 12677 194: ok 12678 194: ok 12679 194: ok 12680 194: ok 12681 194: ok 12682 194: ok 12683 194: ok 12684 194: ok 12685 194: ok 12686 194: ok 12687 194: ok 12688 194: ok 12689 194: ok 12690 194: ok 12691 194: ok 12692 194: ok 12693 194: ok 12694 194: ok 12695 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ok 12767 194: ok 12768 194: ok 12769 194: ok 12770 194: ok 12771 194: ok 12772 194: ok 12773 194: ok 12774 194: ok 12775 194: ok 12776 194: ok 12777 194: ok 12778 194: ok 12779 194: ok 12780 194: ok 12781 194: ok 12782 194: ok 12783 194: ok 12784 194: ok 12785 194: ok 12786 194: ok 12787 194: ok 12788 194: ok 12789 194: ok 12790 194: ok 12791 194: ok 12792 194: ok 12793 194: ok 12794 194: ok 12795 194: ok 12796 194: ok 12797 194: ok 12798 194: ok 12799 194: ok 12800 194: ok 12801 194: ok 12802 194: ok 12803 194: ok 12804 194: ok 12805 194: ok 12806 194: ok 12807 194: ok 12808 194: ok 12809 194: ok 12810 194: ok 12811 194: ok 12812 194: ok 12813 194: ok 12814 194: ok 12815 194: ok 12816 194: ok 12817 194: ok 12818 194: ok 12819 194: ok 12820 194: ok 12821 194: ok 12822 194: ok 12823 194: ok 12824 194: ok 12825 194: ok 12826 194: ok 12827 194: ok 12828 194: ok 12829 194: ok 12830 194: ok 12831 194: ok 12832 194: ok 12833 194: ok 12834 194: ok 12835 194: ok 12836 194: ok 12837 194: ok 12838 194: ok 12839 194: ok 12840 194: ok 12841 194: ok 12842 194: ok 12843 194: ok 12844 194: ok 12845 194: ok 12846 194: ok 12847 194: ok 12848 194: ok 12849 194: ok 12850 194: ok 12851 194: ok 12852 194: ok 12853 194: ok 12854 194: ok 12855 194: ok 12856 194: ok 12857 194: ok 12858 194: ok 12859 194: ok 12860 194: ok 12861 194: ok 12862 194: ok 12863 194: ok 12864 194: ok 12865 194: ok 12866 194: ok 12867 194: ok 12868 194: ok 12869 194: ok 12870 194: ok 12871 194: ok 12872 194: ok 12873 194: ok 12874 194: ok 12875 194: ok 12876 194: ok 12877 194: ok 12878 194: ok 12879 194: ok 12880 194: ok 12881 194: ok 12882 194: ok 12883 194: ok 12884 194: ok 12885 194: ok 12886 194: ok 12887 194: ok 12888 194: ok 12889 194: ok 12890 194: ok 12891 194: ok 12892 194: ok 12893 194: ok 12894 194: ok 12895 194: ok 12896 194: ok 12897 194: ok 12898 194: ok 12899 194: ok 12900 194: ok 12901 194: ok 12902 194: ok 12903 194: ok 12904 194: ok 12905 194: ok 12906 194: ok 12907 194: ok 12908 194: ok 12909 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ok 12981 194: ok 12982 194: ok 12983 194: ok 12984 194: ok 12985 194: ok 12986 194: ok 12987 194: ok 12988 194: ok 12989 194: ok 12990 194: ok 12991 194: ok 12992 194: ok 12993 194: ok 12994 194: ok 12995 194: ok 12996 194: ok 12997 194: ok 12998 194: ok 12999 194: ok 13000 194: ok 13001 194: ok 13002 194: ok 13003 194: ok 13004 194: ok 13005 194: ok 13006 194: ok 13007 194: ok 13008 194: ok 13009 194: ok 13010 194: ok 13011 194: ok 13012 194: ok 13013 194: ok 13014 194: ok 13015 194: ok 13016 194: ok 13017 194: ok 13018 194: ok 13019 194: ok 13020 194: ok 13021 194: ok 13022 194: ok 13023 194: ok 13024 194: ok 13025 194: ok 13026 194: ok 13027 194: ok 13028 194: ok 13029 194: ok 13030 194: ok 13031 194: ok 13032 194: ok 13033 194: ok 13034 194: ok 13035 194: ok 13036 194: ok 13037 194: ok 13038 194: ok 13039 194: ok 13040 194: ok 13041 194: ok 13042 194: ok 13043 194: ok 13044 194: ok 13045 194: ok 13046 194: ok 13047 194: ok 13048 194: ok 13049 194: ok 13050 194: ok 13051 194: ok 13052 194: ok 13053 194: ok 13054 194: ok 13055 194: ok 13056 194: ok 13057 194: ok 13058 194: ok 13059 194: ok 13060 194: ok 13061 194: ok 13062 194: ok 13063 194: ok 13064 194: ok 13065 194: ok 13066 194: ok 13067 194: ok 13068 194: ok 13069 194: ok 13070 194: ok 13071 194: ok 13072 194: ok 13073 194: ok 13074 194: ok 13075 194: ok 13076 194: ok 13077 194: ok 13078 194: ok 13079 194: ok 13080 194: ok 13081 194: ok 13082 194: ok 13083 194: ok 13084 194: ok 13085 194: ok 13086 194: ok 13087 194: ok 13088 194: ok 13089 194: ok 13090 194: ok 13091 194: ok 13092 194: ok 13093 194: ok 13094 194: ok 13095 194: ok 13096 194: ok 13097 194: ok 13098 194: ok 13099 194: ok 13100 194: ok 13101 194: ok 13102 194: ok 13103 194: ok 13104 194: ok 13105 194: ok 13106 194: ok 13107 194: ok 13108 194: ok 13109 194: ok 13110 194: ok 13111 194: ok 13112 194: ok 13113 194: ok 13114 194: ok 13115 194: ok 13116 194: ok 13117 194: ok 13118 194: ok 13119 194: ok 13120 194: ok 13121 194: ok 13122 194: ok 13123 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ok 13195 194: ok 13196 194: ok 13197 194: ok 13198 194: ok 13199 194: ok 13200 194: ok 13201 194: ok 13202 194: ok 13203 194: ok 13204 194: ok 13205 194: ok 13206 194: ok 13207 194: ok 13208 194: ok 13209 194: ok 13210 194: ok 13211 194: ok 13212 194: ok 13213 194: ok 13214 194: ok 13215 194: ok 13216 194: ok 13217 194: ok 13218 194: ok 13219 194: ok 13220 194: ok 13221 194: ok 13222 194: ok 13223 194: ok 13224 194: ok 13225 194: ok 13226 194: ok 13227 194: ok 13228 194: ok 13229 194: ok 13230 194: ok 13231 194: ok 13232 194: ok 13233 194: ok 13234 194: ok 13235 194: ok 13236 194: ok 13237 194: ok 13238 194: ok 13239 194: ok 13240 194: ok 13241 194: ok 13242 194: ok 13243 194: ok 13244 194: ok 13245 194: ok 13246 194: ok 13247 194: ok 13248 194: ok 13249 194: ok 13250 194: ok 13251 194: ok 13252 194: ok 13253 194: ok 13254 194: ok 13255 194: ok 13256 194: ok 13257 194: ok 13258 194: ok 13259 194: ok 13260 194: ok 13261 194: ok 13262 194: ok 13263 194: ok 13264 194: ok 13265 194: ok 13266 194: ok 13267 194: ok 13268 194: ok 13269 194: ok 13270 194: ok 13271 194: ok 13272 194: ok 13273 194: ok 13274 194: ok 13275 194: ok 13276 194: ok 13277 194: ok 13278 194: ok 13279 194: ok 13280 194: ok 13281 194: ok 13282 194: ok 13283 194: ok 13284 194: ok 13285 194: ok 13286 194: ok 13287 194: ok 13288 194: ok 13289 194: ok 13290 194: ok 13291 194: ok 13292 194: ok 13293 194: ok 13294 194: ok 13295 194: ok 13296 194: ok 13297 194: ok 13298 194: ok 13299 194: ok 13300 194: ok 13301 194: ok 13302 194: ok 13303 194: ok 13304 194: ok 13305 194: ok 13306 194: ok 13307 194: ok 13308 194: ok 13309 194: ok 13310 194: ok 13311 194: ok 13312 194: ok 13313 194: ok 13314 194: ok 13315 194: ok 13316 194: ok 13317 194: ok 13318 194: ok 13319 194: ok 13320 194: ok 13321 194: ok 13322 194: ok 13323 194: ok 13324 194: ok 13325 194: ok 13326 194: ok 13327 194: ok 13328 194: ok 13329 194: ok 13330 194: ok 13331 194: ok 13332 194: ok 13333 194: ok 13334 194: ok 13335 194: ok 13336 194: ok 13337 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ok 13409 194: ok 13410 194: ok 13411 194: ok 13412 194: ok 13413 194: ok 13414 194: ok 13415 194: ok 13416 194: ok 13417 194: ok 13418 194: ok 13419 194: ok 13420 194: ok 13421 194: ok 13422 194: ok 13423 194: ok 13424 194: ok 13425 194: ok 13426 194: ok 13427 194: ok 13428 194: ok 13429 194: ok 13430 194: ok 13431 194: ok 13432 194: ok 13433 194: ok 13434 194: ok 13435 194: ok 13436 194: ok 13437 194: ok 13438 194: ok 13439 194: ok 13440 194: ok 13441 194: ok 13442 194: ok 13443 194: ok 13444 194: ok 13445 194: ok 13446 194: ok 13447 194: ok 13448 194: ok 13449 194: ok 13450 194: ok 13451 194: ok 13452 194: ok 13453 194: ok 13454 194: ok 13455 194: ok 13456 194: ok 13457 194: ok 13458 194: ok 13459 194: ok 13460 194: ok 13461 194: ok 13462 194: ok 13463 194: ok 13464 194: ok 13465 194: ok 13466 194: ok 13467 194: ok 13468 194: ok 13469 194: ok 13470 194: ok 13471 194: ok 13472 194: ok 13473 194: ok 13474 194: ok 13475 194: ok 13476 194: ok 13477 194: ok 13478 194: ok 13479 194: ok 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194: ok 13552 194: ok 13553 194: ok 13554 194: ok 13555 194: ok 13556 194: ok 13557 194: ok 13558 194: ok 13559 194: ok 13560 194: ok 13561 194: ok 13562 194: ok 13563 194: ok 13564 194: ok 13565 194: ok 13566 194: ok 13567 194: ok 13568 194: ok 13569 194: ok 13570 194: ok 13571 194: ok 13572 194: ok 13573 194: ok 13574 194: ok 13575 194: ok 13576 194: ok 13577 194: ok 13578 194: ok 13579 194: ok 13580 194: ok 13581 194: ok 13582 194: ok 13583 194: ok 13584 194: ok 13585 194: ok 13586 194: ok 13587 194: ok 13588 194: ok 13589 194: ok 13590 194: ok 13591 194: ok 13592 194: ok 13593 194: ok 13594 194: ok 13595 194: ok 13596 194: ok 13597 194: ok 13598 194: ok 13599 194: ok 13600 194: ok 13601 194: ok 13602 194: ok 13603 194: ok 13604 194: ok 13605 194: ok 13606 194: ok 13607 194: ok 13608 194: ok 13609 194: ok 13610 194: ok 13611 194: ok 13612 194: ok 13613 194: ok 13614 194: ok 13615 194: ok 13616 194: ok 13617 194: ok 13618 194: ok 13619 194: ok 13620 194: ok 13621 194: ok 13622 194: ok 13623 194: ok 13624 194: ok 13625 194: ok 13626 194: ok 13627 194: ok 13628 194: ok 13629 194: ok 13630 194: ok 13631 194: ok 13632 194: ok 13633 194: ok 13634 194: ok 13635 194: ok 13636 194: ok 13637 194: ok 13638 194: ok 13639 194: ok 13640 194: ok 13641 194: ok 13642 194: ok 13643 194: ok 13644 194: ok 13645 194: ok 13646 194: ok 13647 194: ok 13648 194: ok 13649 194: ok 13650 194: ok 13651 194: ok 13652 194: ok 13653 194: ok 13654 194: ok 13655 194: ok 13656 194: ok 13657 194: ok 13658 194: ok 13659 194: ok 13660 194: ok 13661 194: ok 13662 194: ok 13663 194: ok 13664 194: ok 13665 194: ok 13666 194: ok 13667 194: ok 13668 194: ok 13669 194: ok 13670 194: ok 13671 194: ok 13672 194: ok 13673 194: ok 13674 194: ok 13675 194: ok 13676 194: ok 13677 194: ok 13678 194: ok 13679 194: ok 13680 194: ok 13681 194: ok 13682 194: ok 13683 194: ok 13684 194: ok 13685 194: ok 13686 194: ok 13687 194: ok 13688 194: ok 13689 194: ok 13690 194: ok 13691 194: ok 13692 194: ok 13693 194: ok 13694 194: ok 13695 194: ok 13696 194: ok 13697 194: ok 13698 194: ok 13699 194: ok 13700 194: ok 13701 194: ok 13702 194: ok 13703 194: ok 13704 194: ok 13705 194: ok 13706 194: ok 13707 194: ok 13708 194: ok 13709 194: ok 13710 194: ok 13711 194: ok 13712 194: ok 13713 194: ok 13714 194: ok 13715 194: ok 13716 194: ok 13717 194: ok 13718 194: ok 13719 194: ok 13720 194: ok 13721 194: ok 13722 194: ok 13723 194: ok 13724 194: ok 13725 194: ok 13726 194: ok 13727 194: ok 13728 194: ok 13729 194: ok 13730 194: ok 13731 194: ok 13732 194: ok 13733 194: ok 13734 194: ok 13735 194: ok 13736 194: ok 13737 194: ok 13738 194: ok 13739 194: ok 13740 194: ok 13741 194: ok 13742 194: ok 13743 194: ok 13744 194: ok 13745 194: ok 13746 194: ok 13747 194: ok 13748 194: ok 13749 194: ok 13750 194: ok 13751 194: ok 13752 194: ok 13753 194: ok 13754 194: ok 13755 194: ok 13756 194: ok 13757 194: ok 13758 194: ok 13759 194: ok 13760 194: ok 13761 194: ok 13762 194: ok 13763 194: ok 13764 194: ok 13765 194: ok 13766 194: ok 13767 194: ok 13768 194: ok 13769 194: ok 13770 194: ok 13771 194: ok 13772 194: ok 13773 194: ok 13774 194: ok 13775 194: ok 13776 194: ok 13777 194: ok 13778 194: ok 13779 194: ok 13780 194: ok 13781 194: ok 13782 194: ok 13783 194: ok 13784 194: ok 13785 194: ok 13786 194: ok 13787 194: ok 13788 194: ok 13789 194: ok 13790 194: ok 13791 194: ok 13792 194: ok 13793 194: ok 13794 194: ok 13795 194: ok 13796 194: ok 13797 194: ok 13798 194: ok 13799 194: ok 13800 194: ok 13801 194: ok 13802 194: ok 13803 194: ok 13804 194: ok 13805 194: ok 13806 194: ok 13807 194: ok 13808 194: ok 13809 194: ok 13810 194: ok 13811 194: ok 13812 194: ok 13813 194: ok 13814 194: ok 13815 194: ok 13816 194: ok 13817 194: ok 13818 194: ok 13819 194: ok 13820 194: ok 13821 194: ok 13822 194: ok 13823 194: ok 13824 194: ok 13825 194: ok 13826 194: ok 13827 194: ok 13828 194: ok 13829 194: ok 13830 194: ok 13831 194: ok 13832 194: ok 13833 194: ok 13834 194: ok 13835 194: ok 13836 194: ok 13837 194: ok 13838 194: ok 13839 194: ok 13840 194: ok 13841 194: ok 13842 194: ok 13843 194: ok 13844 194: ok 13845 194: ok 13846 194: ok 13847 194: ok 13848 194: ok 13849 194: ok 13850 194: ok 13851 194: ok 13852 194: ok 13853 194: ok 13854 194: ok 13855 194: ok 13856 194: ok 13857 194: ok 13858 194: ok 13859 194: ok 13860 194: ok 13861 194: ok 13862 194: ok 13863 194: ok 13864 194: ok 13865 194: ok 13866 194: ok 13867 194: ok 13868 194: ok 13869 194: ok 13870 194: ok 13871 194: ok 13872 194: ok 13873 194: ok 13874 194: ok 13875 194: ok 13876 194: ok 13877 194: ok 13878 194: ok 13879 194: ok 13880 194: ok 13881 194: ok 13882 194: ok 13883 194: ok 13884 194: ok 13885 194: ok 13886 194: ok 13887 194: ok 13888 194: ok 13889 194: ok 13890 194: ok 13891 194: ok 13892 194: ok 13893 194: ok 13894 194: ok 13895 194: ok 13896 194: ok 13897 194: ok 13898 194: ok 13899 194: ok 13900 194: ok 13901 194: ok 13902 194: ok 13903 194: ok 13904 194: ok 13905 194: ok 13906 194: ok 13907 194: ok 13908 194: ok 13909 194: ok 13910 194: ok 13911 194: ok 13912 194: ok 13913 194: ok 13914 194: ok 13915 194: ok 13916 194: ok 13917 194: ok 13918 194: ok 13919 194: ok 13920 194: ok 13921 194: ok 13922 194: ok 13923 194: ok 13924 194: ok 13925 194: ok 13926 194: ok 13927 194: ok 13928 194: ok 13929 194: ok 13930 194: ok 13931 194: ok 13932 194: ok 13933 194: ok 13934 194: ok 13935 194: ok 13936 194: ok 13937 194: ok 13938 194: ok 13939 194: ok 13940 194: ok 13941 194: ok 13942 194: ok 13943 194: ok 13944 194: ok 13945 194: ok 13946 194: ok 13947 194: ok 13948 194: ok 13949 194: ok 13950 194: ok 13951 194: ok 13952 194: ok 13953 194: ok 13954 194: ok 13955 194: ok 13956 194: ok 13957 194: ok 13958 194: ok 13959 194: ok 13960 194: ok 13961 194: ok 13962 194: ok 13963 194: ok 13964 194: ok 13965 194: ok 13966 194: ok 13967 194: ok 13968 194: ok 13969 194: ok 13970 194: ok 13971 194: ok 13972 194: ok 13973 194: ok 13974 194: ok 13975 194: ok 13976 194: ok 13977 194: ok 13978 194: ok 13979 194: ok 13980 194: ok 13981 194: ok 13982 194: ok 13983 194: ok 13984 194: ok 13985 194: ok 13986 194: ok 13987 194: ok 13988 194: ok 13989 194: ok 13990 194: ok 13991 194: ok 13992 194: ok 13993 194: ok 13994 194: ok 13995 194: ok 13996 194: ok 13997 194: ok 13998 194: ok 13999 194: ok 14000 194: ok 14001 194: ok 14002 194: ok 14003 194: ok 14004 194: ok 14005 194: ok 14006 194: ok 14007 194: ok 14008 194: ok 14009 194: ok 14010 194: ok 14011 194: ok 14012 194: ok 14013 194: ok 14014 194: ok 14015 194: ok 14016 194: ok 14017 194: ok 14018 194: ok 14019 194: ok 14020 194: ok 14021 194: ok 14022 194: ok 14023 194: ok 14024 194: ok 14025 194: ok 14026 194: ok 14027 194: ok 14028 194: ok 14029 194: ok 14030 194: ok 14031 194: ok 14032 194: ok 14033 194: ok 14034 194: ok 14035 194: ok 14036 194: ok 14037 194: ok 14038 194: ok 14039 194: ok 14040 194: ok 14041 194: ok 14042 194: ok 14043 194: ok 14044 194: ok 14045 194: ok 14046 194: ok 14047 194: ok 14048 194: ok 14049 194: ok 14050 194: ok 14051 194: ok 14052 194: ok 14053 194: ok 14054 194: ok 14055 194: ok 14056 194: ok 14057 194: ok 14058 194: ok 14059 194: ok 14060 194: ok 14061 194: ok 14062 194: ok 14063 194: ok 14064 194: ok 14065 194: ok 14066 194: ok 14067 194: ok 14068 194: ok 14069 194: ok 14070 194: ok 14071 194: ok 14072 194: ok 14073 194: ok 14074 194: ok 14075 194: ok 14076 194: ok 14077 194: ok 14078 194: ok 14079 194: ok 14080 194: ok 14081 194: ok 14082 194: ok 14083 194: ok 14084 194: ok 14085 194: ok 14086 194: ok 14087 194: ok 14088 194: ok 14089 194: ok 14090 194: ok 14091 194: ok 14092 194: ok 14093 194: ok 14094 194: ok 14095 194: ok 14096 194: ok 14097 194: ok 14098 194: ok 14099 194: ok 14100 194: ok 14101 194: ok 14102 194: ok 14103 194: ok 14104 194: ok 14105 194: ok 14106 194: ok 14107 194: ok 14108 194: ok 14109 194: ok 14110 194: ok 14111 194: ok 14112 194: ok 14113 194: ok 14114 194: ok 14115 194: ok 14116 194: ok 14117 194: ok 14118 194: ok 14119 194: ok 14120 194: ok 14121 194: ok 14122 194: ok 14123 194: ok 14124 194: ok 14125 194: ok 14126 194: ok 14127 194: ok 14128 194: ok 14129 194: ok 14130 194: ok 14131 194: ok 14132 194: ok 14133 194: ok 14134 194: ok 14135 194: ok 14136 194: ok 14137 194: ok 14138 194: ok 14139 194: ok 14140 194: ok 14141 194: ok 14142 194: ok 14143 194: ok 14144 194: ok 14145 194: ok 14146 194: ok 14147 194: ok 14148 194: ok 14149 194: ok 14150 194: ok 14151 194: ok 14152 194: ok 14153 194: ok 14154 194: ok 14155 194: ok 14156 194: ok 14157 194: ok 14158 194: ok 14159 194: ok 14160 194: ok 14161 194: ok 14162 194: ok 14163 194: ok 14164 194: ok 14165 194: ok 14166 194: ok 14167 194: ok 14168 194: ok 14169 194: ok 14170 194: ok 14171 194: ok 14172 194: ok 14173 194: ok 14174 194: ok 14175 194: ok 14176 194: ok 14177 194: ok 14178 194: ok 14179 194: ok 14180 194: ok 14181 194: ok 14182 194: ok 14183 194: ok 14184 194: ok 14185 194: ok 14186 194: ok 14187 194: ok 14188 194: ok 14189 194: ok 14190 194: ok 14191 194: ok 14192 194: ok 14193 194: ok 14194 194: ok 14195 194: ok 14196 194: ok 14197 194: ok 14198 194: ok 14199 194: ok 14200 194: ok 14201 194: ok 14202 194: ok 14203 194: ok 14204 194: ok 14205 194: ok 14206 194: ok 14207 194: ok 14208 194: ok 14209 194: ok 14210 194: ok 14211 194: ok 14212 194: ok 14213 194: ok 14214 194: ok 14215 194: ok 14216 194: ok 14217 194: ok 14218 194: ok 14219 194: ok 14220 194: ok 14221 194: ok 14222 194: ok 14223 194: ok 14224 194: ok 14225 194: ok 14226 194: ok 14227 194: ok 14228 194: ok 14229 194: ok 14230 194: ok 14231 194: ok 14232 194: ok 14233 194: ok 14234 194: ok 14235 194: ok 14236 194: ok 14237 194: ok 14238 194: ok 14239 194: ok 14240 194: ok 14241 194: ok 14242 194: ok 14243 194: ok 14244 194: ok 14245 194: ok 14246 194: ok 14247 194: ok 14248 194: ok 14249 194: ok 14250 194: ok 14251 194: ok 14252 194: ok 14253 194: ok 14254 194: ok 14255 194: ok 14256 194: ok 14257 194: ok 14258 194: ok 14259 194: ok 14260 194: ok 14261 194: ok 14262 194: ok 14263 194: ok 14264 194: ok 14265 194: ok 14266 194: ok 14267 194: ok 14268 194: ok 14269 194: ok 14270 194: ok 14271 194: ok 14272 194: ok 14273 194: ok 14274 194: ok 14275 194: ok 14276 194: ok 14277 194: ok 14278 194: ok 14279 194: ok 14280 194: ok 14281 194: ok 14282 194: ok 14283 194: ok 14284 194: ok 14285 194: ok 14286 194: ok 14287 194: ok 14288 194: ok 14289 194: ok 14290 194: ok 14291 194: ok 14292 194: ok 14293 194: ok 14294 194: ok 14295 194: ok 14296 194: ok 14297 194: ok 14298 194: ok 14299 194: ok 14300 194: ok 14301 194: ok 14302 194: ok 14303 194: ok 14304 194: ok 14305 194: ok 14306 194: ok 14307 194: ok 14308 194: ok 14309 194: ok 14310 194: ok 14311 194: ok 14312 194: ok 14313 194: ok 14314 194: ok 14315 194: ok 14316 194: ok 14317 194: ok 14318 194: ok 14319 194: ok 14320 194: ok 14321 194: ok 14322 194: ok 14323 194: ok 14324 194: ok 14325 194: ok 14326 194: ok 14327 194: ok 14328 194: ok 14329 194: ok 14330 194: ok 14331 194: ok 14332 194: ok 14333 194: ok 14334 194: ok 14335 194: ok 14336 194: ok 14337 194: ok 14338 194: ok 14339 194: ok 14340 194: ok 14341 194: ok 14342 194: ok 14343 194: ok 14344 194: ok 14345 194: ok 14346 194: ok 14347 194: ok 14348 194: ok 14349 194: ok 14350 194: ok 14351 194: ok 14352 194: ok 14353 194: ok 14354 194: ok 14355 194: ok 14356 194: ok 14357 194: ok 14358 194: ok 14359 194: ok 14360 194: ok 14361 194: ok 14362 194: ok 14363 194: ok 14364 194: ok 14365 194: ok 14366 194: ok 14367 194: ok 14368 194: ok 14369 194: ok 14370 194: ok 14371 194: ok 14372 194: ok 14373 194: ok 14374 194: ok 14375 194: ok 14376 194: ok 14377 194: ok 14378 194: ok 14379 194: ok 14380 194: ok 14381 194: ok 14382 194: ok 14383 194: ok 14384 194: ok 14385 194: ok 14386 194: ok 14387 194: ok 14388 194: ok 14389 194: ok 14390 194: ok 14391 194: ok 14392 194: ok 14393 194: ok 14394 194: ok 14395 194: ok 14396 194: ok 14397 194: ok 14398 194: ok 14399 194: ok 14400 194: ok 14401 194: ok 14402 194: ok 14403 194: ok 14404 194: ok 14405 194: ok 14406 194: ok 14407 194: ok 14408 194: ok 14409 194: ok 14410 194: ok 14411 194: ok 14412 194: ok 14413 194: ok 14414 194: ok 14415 194: ok 14416 194: ok 14417 194: ok 14418 194: ok 14419 194: ok 14420 194: ok 14421 194: ok 14422 194: ok 14423 194: ok 14424 194: ok 14425 194: ok 14426 194: ok 14427 194: ok 14428 194: ok 14429 194: ok 14430 194: ok 14431 194: ok 14432 194: ok 14433 194: ok 14434 194: ok 14435 194: ok 14436 194: ok 14437 194: ok 14438 194: ok 14439 194: ok 14440 194: ok 14441 194: ok 14442 194: ok 14443 194: ok 14444 194: ok 14445 194: ok 14446 194: ok 14447 194: ok 14448 194: ok 14449 194: ok 14450 194: ok 14451 194: ok 14452 194: ok 14453 194: ok 14454 194: ok 14455 194: ok 14456 194: ok 14457 194: ok 14458 194: ok 14459 194: ok 14460 194: ok 14461 194: ok 14462 194: ok 14463 194: ok 14464 194: ok 14465 194: ok 14466 194: ok 14467 194: ok 14468 194: ok 14469 194: ok 14470 194: ok 14471 194: ok 14472 194: ok 14473 194: ok 14474 194: ok 14475 194: ok 14476 194: ok 14477 194: ok 14478 194: ok 14479 194: ok 14480 194: ok 14481 194: ok 14482 194: ok 14483 194: ok 14484 194: ok 14485 194: ok 14486 194: ok 14487 194: ok 14488 194: ok 14489 194: ok 14490 194: ok 14491 194: ok 14492 194: ok 14493 194: ok 14494 194: ok 14495 194: ok 14496 194: ok 14497 194: ok 14498 194: ok 14499 194: ok 14500 194: ok 14501 194: ok 14502 194: ok 14503 194: ok 14504 194: ok 14505 194: ok 14506 194: ok 14507 194: ok 14508 194: ok 14509 194: ok 14510 194: ok 14511 194: ok 14512 194: ok 14513 194: ok 14514 194: ok 14515 194: ok 14516 194: ok 14517 194: ok 14518 194: ok 14519 194: ok 14520 194: ok 14521 194: ok 14522 194: ok 14523 194: ok 14524 194: ok 14525 194: ok 14526 194: ok 14527 194: ok 14528 194: ok 14529 194: ok 14530 194: ok 14531 194: ok 14532 194: ok 14533 194: ok 14534 194: ok 14535 194: ok 14536 194: ok 14537 194: ok 14538 194: ok 14539 194: ok 14540 194: ok 14541 194: ok 14542 194: ok 14543 194: ok 14544 194: ok 14545 194: ok 14546 194: ok 14547 194: ok 14548 194: ok 14549 194: ok 14550 194: ok 14551 194: ok 14552 194: ok 14553 194: ok 14554 194: ok 14555 194: ok 14556 194: ok 14557 194: ok 14558 194: ok 14559 194: ok 14560 194: ok 14561 194: ok 14562 194: ok 14563 194: ok 14564 194: ok 14565 194: ok 14566 194: ok 14567 194: ok 14568 194: ok 14569 194: ok 14570 194: ok 14571 194: ok 14572 194: ok 14573 194: ok 14574 194: ok 14575 194: ok 14576 194: ok 14577 194: ok 14578 194: ok 14579 194: ok 14580 194: ok 14581 194: ok 14582 194: ok 14583 194: ok 14584 194: ok 14585 194: ok 14586 194: ok 14587 194: ok 14588 194: ok 14589 194: ok 14590 194: ok 14591 194: ok 14592 194: ok 14593 194: ok 14594 194: ok 14595 194: ok 14596 194: ok 14597 194: ok 14598 194: ok 14599 194: ok 14600 194: ok 14601 194: ok 14602 194: ok 14603 194: ok 14604 194: ok 14605 194: ok 14606 194: ok 14607 194: ok 14608 194: ok 14609 194: ok 14610 194: ok 14611 194: ok 14612 194: ok 14613 194: ok 14614 194: ok 14615 194: ok 14616 194: ok 14617 194: ok 14618 194: ok 14619 194: ok 14620 194: ok 14621 194: ok 14622 194: ok 14623 194: ok 14624 194: ok 14625 194: ok 14626 194: ok 14627 194: ok 14628 194: ok 14629 194: ok 14630 194: ok 14631 194: ok 14632 194: ok 14633 194: ok 14634 194: ok 14635 194: ok 14636 194: ok 14637 194: ok 14638 194: ok 14639 194: ok 14640 194: ok 14641 194: ok 14642 194: ok 14643 194: ok 14644 194: ok 14645 194: ok 14646 194: ok 14647 194: ok 14648 194: ok 14649 194: ok 14650 194: ok 14651 194: ok 14652 194: ok 14653 194: ok 14654 194: ok 14655 194: ok 14656 194: ok 14657 194: ok 14658 194: ok 14659 194: ok 14660 194: ok 14661 194: ok 14662 194: ok 14663 194: ok 14664 194: ok 14665 194: ok 14666 194: ok 14667 194: ok 14668 194: ok 14669 194: ok 14670 194: ok 14671 194: ok 14672 194: ok 14673 194: ok 14674 194: ok 14675 194: ok 14676 194: ok 14677 194: ok 14678 194: ok 14679 194: ok 14680 194: ok 14681 194: ok 14682 194: ok 14683 194: ok 14684 194: ok 14685 194: ok 14686 194: ok 14687 194: ok 14688 194: ok 14689 194: ok 14690 194: ok 14691 194: ok 14692 194: ok 14693 194: ok 14694 194: ok 14695 194: ok 14696 194: ok 14697 194: ok 14698 194: ok 14699 194: ok 14700 194: ok 14701 194: ok 14702 194: ok 14703 194: ok 14704 194: ok 14705 194: ok 14706 194: ok 14707 194: ok 14708 194: ok 14709 194: ok 14710 194: ok 14711 194: ok 14712 194: ok 14713 194: ok 14714 194: ok 14715 194: ok 14716 194: ok 14717 194: ok 14718 194: ok 14719 194: ok 14720 194: ok 14721 194: ok 14722 194: ok 14723 194: ok 14724 194: ok 14725 194: ok 14726 194: ok 14727 194: ok 14728 194: ok 14729 194: ok 14730 194: ok 14731 194: ok 14732 194: ok 14733 194: ok 14734 194: ok 14735 194: ok 14736 194: ok 14737 194: ok 14738 194: ok 14739 194: ok 14740 194: ok 14741 194: ok 14742 194: ok 14743 194: ok 14744 194: ok 14745 194: ok 14746 194: ok 14747 194: ok 14748 194: ok 14749 194: ok 14750 194: ok 14751 194: ok 14752 194: ok 14753 194: ok 14754 194: ok 14755 194: ok 14756 194: ok 14757 194: ok 14758 194: ok 14759 194: ok 14760 194: ok 14761 194: ok 14762 194: ok 14763 194: ok 14764 194: ok 14765 194: ok 14766 194: ok 14767 194: ok 14768 194: ok 14769 194: ok 14770 194: ok 14771 194: ok 14772 194: ok 14773 194: ok 14774 194: ok 14775 194: ok 14776 194: ok 14777 194: ok 14778 194: ok 14779 194: ok 14780 194: ok 14781 194: ok 14782 194: ok 14783 194: ok 14784 194: ok 14785 194: ok 14786 194: ok 14787 194: ok 14788 194: ok 14789 194: ok 14790 194: ok 14791 194: ok 14792 194: ok 14793 194: ok 14794 194: ok 14795 194: ok 14796 194: ok 14797 194: ok 14798 194: ok 14799 194: ok 14800 194: ok 14801 194: ok 14802 194: ok 14803 194: ok 14804 194: ok 14805 194: ok 14806 194: ok 14807 194: ok 14808 194: ok 14809 194: ok 14810 194: ok 14811 194: ok 14812 194: ok 14813 194: ok 14814 194: ok 14815 194: ok 14816 194: ok 14817 194: ok 14818 194: ok 14819 194: ok 14820 194: ok 14821 194: ok 14822 194: ok 14823 194: ok 14824 194: ok 14825 194: ok 14826 194: ok 14827 194: ok 14828 194: ok 14829 194: ok 14830 194: ok 14831 194: ok 14832 194: ok 14833 194: ok 14834 194: ok 14835 194: ok 14836 194: ok 14837 194: ok 14838 194: ok 14839 194: ok 14840 194: ok 14841 194: ok 14842 194: ok 14843 194: ok 14844 194: ok 14845 194: ok 14846 194: ok 14847 194: ok 14848 194: ok 14849 194: ok 14850 194: ok 14851 194: ok 14852 194: ok 14853 194: ok 14854 194: ok 14855 194: ok 14856 194: ok 14857 194: ok 14858 194: ok 14859 194: ok 14860 194: ok 14861 194: ok 14862 194: ok 14863 194: ok 14864 194: ok 14865 194: ok 14866 194: ok 14867 194: ok 14868 194: ok 14869 194: ok 14870 194: ok 14871 194: ok 14872 194: ok 14873 194: ok 14874 194: ok 14875 194: ok 14876 194: ok 14877 194: ok 14878 194: ok 14879 194: ok 14880 194: ok 14881 194: ok 14882 194: ok 14883 194: ok 14884 194: ok 14885 194: ok 14886 194: ok 14887 194: ok 14888 194: ok 14889 194: ok 14890 194: ok 14891 194: ok 14892 194: ok 14893 194: ok 14894 194: ok 14895 194: ok 14896 194: ok 14897 194: ok 14898 194: ok 14899 194: ok 14900 194: ok 14901 194: ok 14902 194: ok 14903 194: ok 14904 194: ok 14905 194: ok 14906 194: ok 14907 194: ok 14908 194: ok 14909 194: ok 14910 194: ok 14911 194: ok 14912 194: ok 14913 194: ok 14914 194: ok 14915 194: ok 14916 194: ok 14917 194: ok 14918 194: ok 14919 194: ok 14920 194: ok 14921 194: ok 14922 194: ok 14923 194: ok 14924 194: ok 14925 194: ok 14926 194: ok 14927 194: ok 14928 194: ok 14929 194: ok 14930 194: ok 14931 194: ok 14932 194: ok 14933 194: ok 14934 194: ok 14935 194: ok 14936 194: ok 14937 194: ok 14938 194: ok 14939 194: ok 14940 194: ok 14941 194: ok 14942 194: ok 14943 194: ok 14944 194: ok 14945 194: ok 14946 194: ok 14947 194: ok 14948 194: ok 14949 194: ok 14950 194: ok 14951 194: ok 14952 194: ok 14953 194: ok 14954 194: ok 14955 194: ok 14956 194: ok 14957 194: ok 14958 194: ok 14959 194: ok 14960 194: ok 14961 194: ok 14962 194: ok 14963 194: ok 14964 194: ok 14965 194: ok 14966 194: ok 14967 194: ok 14968 194: ok 14969 194: ok 14970 194: ok 14971 194: ok 14972 194: ok 14973 194: ok 14974 194: ok 14975 194: ok 14976 194: ok 14977 194: ok 14978 194: ok 14979 194: ok 14980 194: ok 14981 194: ok 14982 194: ok 14983 194: ok 14984 194: ok 14985 194: ok 14986 194: ok 14987 194: ok 14988 194: ok 14989 194: ok 14990 194: ok 14991 194: ok 14992 194: ok 14993 194: ok 14994 194: ok 14995 194: ok 14996 194: ok 14997 194: ok 14998 194: ok 14999 194: ok 15000 194: # math: passed testBasics_vector3 194: # math: entering testBasics_matrix3x3 194: ok 15001 194: ok 15002 194: ok 15003 194: ok 15004 194: ok 15005 194: ok 15006 194: ok 15007 194: ok 15008 194: ok 15009 194: ok 15010 194: ok 15011 194: ok 15012 194: ok 15013 194: ok 15014 194: ok 15015 194: ok 15016 194: ok 15017 194: ok 15018 194: ok 15019 194: ok 15020 194: ok 15021 194: ok 15022 194: ok 15023 194: ok 15024 194: ok 15025 194: ok 15026 194: ok 15027 194: ok 15028 194: ok 15029 194: ok 15030 194: ok 15031 194: ok 15032 194: ok 15033 194: ok 15034 194: ok 15035 194: ok 15036 194: ok 15037 194: ok 15038 194: ok 15039 194: ok 15040 194: ok 15041 194: ok 15042 194: ok 15043 194: ok 15044 194: ok 15045 194: ok 15046 194: ok 15047 194: ok 15048 194: ok 15049 194: ok 15050 194: ok 15051 194: ok 15052 194: ok 15053 194: ok 15054 194: ok 15055 194: ok 15056 194: ok 15057 194: ok 15058 194: ok 15059 194: ok 15060 194: ok 15061 194: ok 15062 194: ok 15063 194: ok 15064 194: ok 15065 194: ok 15066 194: ok 15067 194: ok 15068 194: ok 15069 194: ok 15070 194: ok 15071 194: ok 15072 194: ok 15073 194: ok 15074 194: ok 15075 194: ok 15076 194: ok 15077 194: ok 15078 194: ok 15079 194: ok 15080 194: ok 15081 194: ok 15082 194: ok 15083 194: ok 15084 194: ok 15085 194: ok 15086 194: ok 15087 194: ok 15088 194: ok 15089 194: ok 15090 194: ok 15091 194: ok 15092 194: ok 15093 194: ok 15094 194: ok 15095 194: ok 15096 194: ok 15097 194: ok 15098 194: ok 15099 194: ok 15100 194: ok 15101 194: ok 15102 194: ok 15103 194: ok 15104 194: ok 15105 194: ok 15106 194: ok 15107 194: ok 15108 194: ok 15109 194: ok 15110 194: ok 15111 194: ok 15112 194: ok 15113 194: ok 15114 194: ok 15115 194: ok 15116 194: ok 15117 194: ok 15118 194: ok 15119 194: ok 15120 194: ok 15121 194: ok 15122 194: ok 15123 194: ok 15124 194: ok 15125 194: ok 15126 194: ok 15127 194: ok 15128 194: ok 15129 194: ok 15130 194: ok 15131 194: ok 15132 194: ok 15133 194: ok 15134 194: ok 15135 194: ok 15136 194: ok 15137 194: ok 15138 194: ok 15139 194: ok 15140 194: ok 15141 194: ok 15142 194: ok 15143 194: ok 15144 194: ok 15145 194: ok 15146 194: ok 15147 194: ok 15148 194: ok 15149 194: ok 15150 194: ok 15151 194: ok 15152 194: ok 15153 194: ok 15154 194: ok 15155 194: ok 15156 194: ok 15157 194: ok 15158 194: ok 15159 194: ok 15160 194: ok 15161 194: ok 15162 194: ok 15163 194: ok 15164 194: ok 15165 194: ok 15166 194: ok 15167 194: ok 15168 194: ok 15169 194: ok 15170 194: ok 15171 194: ok 15172 194: ok 15173 194: ok 15174 194: ok 15175 194: ok 15176 194: ok 15177 194: ok 15178 194: ok 15179 194: ok 15180 194: ok 15181 194: ok 15182 194: ok 15183 194: ok 15184 194: ok 15185 194: ok 15186 194: ok 15187 194: ok 15188 194: ok 15189 194: ok 15190 194: ok 15191 194: ok 15192 194: ok 15193 194: ok 15194 194: ok 15195 194: ok 15196 194: ok 15197 194: ok 15198 194: ok 15199 194: ok 15200 194: ok 15201 194: ok 15202 194: ok 15203 194: ok 15204 194: ok 15205 194: ok 15206 194: ok 15207 194: ok 15208 194: ok 15209 194: ok 15210 194: ok 15211 194: ok 15212 194: ok 15213 194: ok 15214 194: ok 15215 194: ok 15216 194: ok 15217 194: ok 15218 194: ok 15219 194: ok 15220 194: ok 15221 194: ok 15222 194: ok 15223 194: ok 15224 194: ok 15225 194: ok 15226 194: ok 15227 194: ok 15228 194: ok 15229 194: ok 15230 194: ok 15231 194: ok 15232 194: ok 15233 194: ok 15234 194: ok 15235 194: ok 15236 194: ok 15237 194: ok 15238 194: ok 15239 194: ok 15240 194: ok 15241 194: ok 15242 194: ok 15243 194: ok 15244 194: ok 15245 194: ok 15246 194: ok 15247 194: ok 15248 194: ok 15249 194: ok 15250 194: ok 15251 194: ok 15252 194: ok 15253 194: ok 15254 194: ok 15255 194: ok 15256 194: ok 15257 194: ok 15258 194: ok 15259 194: ok 15260 194: ok 15261 194: ok 15262 194: ok 15263 194: ok 15264 194: ok 15265 194: ok 15266 194: ok 15267 194: ok 15268 194: ok 15269 194: ok 15270 194: ok 15271 194: ok 15272 194: ok 15273 194: ok 15274 194: ok 15275 194: ok 15276 194: ok 15277 194: ok 15278 194: ok 15279 194: ok 15280 194: ok 15281 194: ok 15282 194: ok 15283 194: ok 15284 194: ok 15285 194: ok 15286 194: ok 15287 194: ok 15288 194: ok 15289 194: ok 15290 194: ok 15291 194: ok 15292 194: ok 15293 194: ok 15294 194: ok 15295 194: ok 15296 194: ok 15297 194: ok 15298 194: ok 15299 194: ok 15300 194: ok 15301 194: ok 15302 194: ok 15303 194: ok 15304 194: ok 15305 194: ok 15306 194: ok 15307 194: ok 15308 194: ok 15309 194: ok 15310 194: ok 15311 194: ok 15312 194: ok 15313 194: ok 15314 194: ok 15315 194: ok 15316 194: ok 15317 194: ok 15318 194: ok 15319 194: ok 15320 194: ok 15321 194: ok 15322 194: ok 15323 194: ok 15324 194: ok 15325 194: ok 15326 194: ok 15327 194: ok 15328 194: ok 15329 194: ok 15330 194: ok 15331 194: ok 15332 194: ok 15333 194: ok 15334 194: ok 15335 194: ok 15336 194: ok 15337 194: ok 15338 194: ok 15339 194: ok 15340 194: ok 15341 194: ok 15342 194: ok 15343 194: ok 15344 194: ok 15345 194: ok 15346 194: ok 15347 194: ok 15348 194: ok 15349 194: ok 15350 194: ok 15351 194: ok 15352 194: ok 15353 194: ok 15354 194: ok 15355 194: ok 15356 194: ok 15357 194: ok 15358 194: ok 15359 194: ok 15360 194: ok 15361 194: ok 15362 194: ok 15363 194: ok 15364 194: ok 15365 194: ok 15366 194: ok 15367 194: ok 15368 194: ok 15369 194: ok 15370 194: ok 15371 194: ok 15372 194: ok 15373 194: ok 15374 194: ok 15375 194: ok 15376 194: ok 15377 194: ok 15378 194: ok 15379 194: ok 15380 194: ok 15381 194: ok 15382 194: ok 15383 194: ok 15384 194: ok 15385 194: ok 15386 194: ok 15387 194: ok 15388 194: ok 15389 194: ok 15390 194: ok 15391 194: ok 15392 194: ok 15393 194: ok 15394 194: ok 15395 194: ok 15396 194: ok 15397 194: ok 15398 194: ok 15399 194: ok 15400 194: ok 15401 194: ok 15402 194: ok 15403 194: ok 15404 194: ok 15405 194: ok 15406 194: ok 15407 194: ok 15408 194: ok 15409 194: ok 15410 194: ok 15411 194: ok 15412 194: ok 15413 194: ok 15414 194: ok 15415 194: ok 15416 194: ok 15417 194: ok 15418 194: ok 15419 194: ok 15420 194: ok 15421 194: ok 15422 194: ok 15423 194: ok 15424 194: ok 15425 194: ok 15426 194: ok 15427 194: ok 15428 194: ok 15429 194: ok 15430 194: ok 15431 194: ok 15432 194: ok 15433 194: ok 15434 194: ok 15435 194: ok 15436 194: ok 15437 194: ok 15438 194: ok 15439 194: ok 15440 194: ok 15441 194: ok 15442 194: ok 15443 194: ok 15444 194: ok 15445 194: ok 15446 194: ok 15447 194: ok 15448 194: ok 15449 194: ok 15450 194: ok 15451 194: ok 15452 194: ok 15453 194: ok 15454 194: ok 15455 194: ok 15456 194: ok 15457 194: ok 15458 194: ok 15459 194: ok 15460 194: ok 15461 194: ok 15462 194: ok 15463 194: ok 15464 194: ok 15465 194: ok 15466 194: ok 15467 194: ok 15468 194: ok 15469 194: ok 15470 194: ok 15471 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ok 15543 194: ok 15544 194: ok 15545 194: ok 15546 194: ok 15547 194: ok 15548 194: ok 15549 194: ok 15550 194: ok 15551 194: ok 15552 194: ok 15553 194: ok 15554 194: ok 15555 194: ok 15556 194: ok 15557 194: ok 15558 194: ok 15559 194: ok 15560 194: ok 15561 194: ok 15562 194: ok 15563 194: ok 15564 194: ok 15565 194: ok 15566 194: ok 15567 194: ok 15568 194: ok 15569 194: ok 15570 194: ok 15571 194: ok 15572 194: ok 15573 194: ok 15574 194: ok 15575 194: ok 15576 194: ok 15577 194: ok 15578 194: ok 15579 194: ok 15580 194: ok 15581 194: ok 15582 194: ok 15583 194: ok 15584 194: ok 15585 194: ok 15586 194: ok 15587 194: ok 15588 194: ok 15589 194: ok 15590 194: ok 15591 194: ok 15592 194: ok 15593 194: ok 15594 194: ok 15595 194: ok 15596 194: ok 15597 194: ok 15598 194: ok 15599 194: ok 15600 194: ok 15601 194: ok 15602 194: ok 15603 194: ok 15604 194: ok 15605 194: ok 15606 194: ok 15607 194: ok 15608 194: ok 15609 194: ok 15610 194: ok 15611 194: ok 15612 194: ok 15613 194: ok 15614 194: ok 15615 194: ok 15616 194: ok 15617 194: ok 15618 194: ok 15619 194: ok 15620 194: ok 15621 194: ok 15622 194: ok 15623 194: ok 15624 194: ok 15625 194: ok 15626 194: ok 15627 194: ok 15628 194: ok 15629 194: ok 15630 194: ok 15631 194: ok 15632 194: ok 15633 194: ok 15634 194: ok 15635 194: ok 15636 194: ok 15637 194: ok 15638 194: ok 15639 194: ok 15640 194: ok 15641 194: ok 15642 194: ok 15643 194: ok 15644 194: ok 15645 194: ok 15646 194: ok 15647 194: ok 15648 194: ok 15649 194: ok 15650 194: ok 15651 194: ok 15652 194: ok 15653 194: ok 15654 194: ok 15655 194: ok 15656 194: ok 15657 194: ok 15658 194: ok 15659 194: ok 15660 194: ok 15661 194: ok 15662 194: ok 15663 194: ok 15664 194: ok 15665 194: ok 15666 194: ok 15667 194: ok 15668 194: ok 15669 194: ok 15670 194: ok 15671 194: ok 15672 194: ok 15673 194: ok 15674 194: ok 15675 194: ok 15676 194: ok 15677 194: ok 15678 194: ok 15679 194: ok 15680 194: ok 15681 194: ok 15682 194: ok 15683 194: ok 15684 194: ok 15685 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ok 15757 194: ok 15758 194: ok 15759 194: ok 15760 194: ok 15761 194: ok 15762 194: ok 15763 194: ok 15764 194: ok 15765 194: ok 15766 194: ok 15767 194: ok 15768 194: ok 15769 194: ok 15770 194: ok 15771 194: ok 15772 194: ok 15773 194: ok 15774 194: ok 15775 194: ok 15776 194: ok 15777 194: ok 15778 194: ok 15779 194: ok 15780 194: ok 15781 194: ok 15782 194: ok 15783 194: ok 15784 194: ok 15785 194: ok 15786 194: ok 15787 194: ok 15788 194: ok 15789 194: ok 15790 194: ok 15791 194: ok 15792 194: ok 15793 194: ok 15794 194: ok 15795 194: ok 15796 194: ok 15797 194: ok 15798 194: ok 15799 194: ok 15800 194: ok 15801 194: ok 15802 194: ok 15803 194: ok 15804 194: ok 15805 194: ok 15806 194: ok 15807 194: ok 15808 194: ok 15809 194: ok 15810 194: ok 15811 194: ok 15812 194: ok 15813 194: ok 15814 194: ok 15815 194: ok 15816 194: ok 15817 194: ok 15818 194: ok 15819 194: ok 15820 194: ok 15821 194: ok 15822 194: ok 15823 194: ok 15824 194: ok 15825 194: ok 15826 194: ok 15827 194: ok 15828 194: ok 15829 194: ok 15830 194: ok 15831 194: ok 15832 194: ok 15833 194: ok 15834 194: ok 15835 194: ok 15836 194: ok 15837 194: ok 15838 194: ok 15839 194: ok 15840 194: ok 15841 194: ok 15842 194: ok 15843 194: ok 15844 194: ok 15845 194: ok 15846 194: ok 15847 194: ok 15848 194: ok 15849 194: ok 15850 194: ok 15851 194: ok 15852 194: ok 15853 194: ok 15854 194: ok 15855 194: ok 15856 194: ok 15857 194: ok 15858 194: ok 15859 194: ok 15860 194: ok 15861 194: ok 15862 194: ok 15863 194: ok 15864 194: ok 15865 194: ok 15866 194: ok 15867 194: ok 15868 194: ok 15869 194: ok 15870 194: ok 15871 194: ok 15872 194: ok 15873 194: ok 15874 194: ok 15875 194: ok 15876 194: ok 15877 194: ok 15878 194: ok 15879 194: ok 15880 194: ok 15881 194: ok 15882 194: ok 15883 194: ok 15884 194: ok 15885 194: ok 15886 194: ok 15887 194: ok 15888 194: ok 15889 194: ok 15890 194: ok 15891 194: ok 15892 194: ok 15893 194: ok 15894 194: ok 15895 194: ok 15896 194: ok 15897 194: ok 15898 194: ok 15899 194: ok 15900 194: ok 15901 194: ok 15902 194: ok 15903 194: ok 15904 194: ok 15905 194: ok 15906 194: ok 15907 194: ok 15908 194: ok 15909 194: ok 15910 194: ok 15911 194: ok 15912 194: ok 15913 194: ok 15914 194: ok 15915 194: ok 15916 194: ok 15917 194: ok 15918 194: ok 15919 194: ok 15920 194: ok 15921 194: ok 15922 194: ok 15923 194: ok 15924 194: ok 15925 194: ok 15926 194: ok 15927 194: ok 15928 194: ok 15929 194: ok 15930 194: ok 15931 194: ok 15932 194: ok 15933 194: ok 15934 194: ok 15935 194: ok 15936 194: ok 15937 194: ok 15938 194: ok 15939 194: ok 15940 194: ok 15941 194: ok 15942 194: ok 15943 194: ok 15944 194: ok 15945 194: ok 15946 194: ok 15947 194: ok 15948 194: ok 15949 194: ok 15950 194: ok 15951 194: ok 15952 194: ok 15953 194: ok 15954 194: ok 15955 194: ok 15956 194: ok 15957 194: ok 15958 194: ok 15959 194: ok 15960 194: ok 15961 194: ok 15962 194: ok 15963 194: ok 15964 194: ok 15965 194: ok 15966 194: ok 15967 194: ok 15968 194: ok 15969 194: ok 15970 194: ok 15971 194: ok 15972 194: ok 15973 194: ok 15974 194: ok 15975 194: ok 15976 194: ok 15977 194: ok 15978 194: ok 15979 194: ok 15980 194: ok 15981 194: ok 15982 194: ok 15983 194: ok 15984 194: ok 15985 194: ok 15986 194: ok 15987 194: ok 15988 194: ok 15989 194: ok 15990 194: ok 15991 194: ok 15992 194: ok 15993 194: ok 15994 194: ok 15995 194: ok 15996 194: ok 15997 194: ok 15998 194: ok 15999 194: ok 16000 194: ok 16001 194: ok 16002 194: ok 16003 194: ok 16004 194: ok 16005 194: ok 16006 194: ok 16007 194: ok 16008 194: ok 16009 194: ok 16010 194: ok 16011 194: ok 16012 194: ok 16013 194: ok 16014 194: ok 16015 194: ok 16016 194: ok 16017 194: ok 16018 194: ok 16019 194: ok 16020 194: ok 16021 194: ok 16022 194: ok 16023 194: ok 16024 194: ok 16025 194: ok 16026 194: ok 16027 194: ok 16028 194: ok 16029 194: ok 16030 194: ok 16031 194: ok 16032 194: ok 16033 194: ok 16034 194: ok 16035 194: ok 16036 194: ok 16037 194: ok 16038 194: ok 16039 194: ok 16040 194: ok 16041 194: ok 16042 194: ok 16043 194: ok 16044 194: ok 16045 194: ok 16046 194: ok 16047 194: ok 16048 194: ok 16049 194: ok 16050 194: ok 16051 194: ok 16052 194: ok 16053 194: ok 16054 194: ok 16055 194: ok 16056 194: ok 16057 194: ok 16058 194: ok 16059 194: ok 16060 194: ok 16061 194: ok 16062 194: ok 16063 194: ok 16064 194: ok 16065 194: ok 16066 194: ok 16067 194: ok 16068 194: ok 16069 194: ok 16070 194: ok 16071 194: ok 16072 194: ok 16073 194: ok 16074 194: ok 16075 194: ok 16076 194: ok 16077 194: ok 16078 194: ok 16079 194: ok 16080 194: ok 16081 194: ok 16082 194: ok 16083 194: ok 16084 194: ok 16085 194: ok 16086 194: ok 16087 194: ok 16088 194: ok 16089 194: ok 16090 194: ok 16091 194: ok 16092 194: ok 16093 194: ok 16094 194: ok 16095 194: ok 16096 194: ok 16097 194: ok 16098 194: ok 16099 194: ok 16100 194: ok 16101 194: ok 16102 194: ok 16103 194: ok 16104 194: ok 16105 194: ok 16106 194: ok 16107 194: ok 16108 194: ok 16109 194: ok 16110 194: ok 16111 194: ok 16112 194: ok 16113 194: ok 16114 194: ok 16115 194: ok 16116 194: ok 16117 194: ok 16118 194: ok 16119 194: ok 16120 194: ok 16121 194: ok 16122 194: ok 16123 194: ok 16124 194: ok 16125 194: ok 16126 194: ok 16127 194: ok 16128 194: ok 16129 194: ok 16130 194: ok 16131 194: ok 16132 194: ok 16133 194: ok 16134 194: ok 16135 194: ok 16136 194: ok 16137 194: ok 16138 194: ok 16139 194: ok 16140 194: ok 16141 194: ok 16142 194: ok 16143 194: ok 16144 194: ok 16145 194: ok 16146 194: ok 16147 194: ok 16148 194: ok 16149 194: ok 16150 194: ok 16151 194: ok 16152 194: ok 16153 194: ok 16154 194: ok 16155 194: ok 16156 194: ok 16157 194: ok 16158 194: ok 16159 194: ok 16160 194: ok 16161 194: ok 16162 194: ok 16163 194: ok 16164 194: ok 16165 194: ok 16166 194: ok 16167 194: ok 16168 194: ok 16169 194: ok 16170 194: ok 16171 194: ok 16172 194: ok 16173 194: ok 16174 194: ok 16175 194: ok 16176 194: ok 16177 194: ok 16178 194: ok 16179 194: ok 16180 194: ok 16181 194: ok 16182 194: ok 16183 194: ok 16184 194: ok 16185 194: ok 16186 194: ok 16187 194: ok 16188 194: ok 16189 194: ok 16190 194: ok 16191 194: ok 16192 194: ok 16193 194: ok 16194 194: ok 16195 194: ok 16196 194: ok 16197 194: ok 16198 194: ok 16199 194: ok 16200 194: ok 16201 194: ok 16202 194: ok 16203 194: ok 16204 194: ok 16205 194: ok 16206 194: ok 16207 194: ok 16208 194: ok 16209 194: ok 16210 194: ok 16211 194: ok 16212 194: ok 16213 194: ok 16214 194: ok 16215 194: ok 16216 194: ok 16217 194: ok 16218 194: ok 16219 194: ok 16220 194: ok 16221 194: ok 16222 194: ok 16223 194: ok 16224 194: ok 16225 194: ok 16226 194: ok 16227 194: ok 16228 194: ok 16229 194: ok 16230 194: ok 16231 194: ok 16232 194: ok 16233 194: ok 16234 194: ok 16235 194: ok 16236 194: ok 16237 194: ok 16238 194: ok 16239 194: ok 16240 194: ok 16241 194: ok 16242 194: ok 16243 194: ok 16244 194: ok 16245 194: ok 16246 194: ok 16247 194: ok 16248 194: ok 16249 194: ok 16250 194: ok 16251 194: ok 16252 194: ok 16253 194: ok 16254 194: ok 16255 194: ok 16256 194: ok 16257 194: ok 16258 194: ok 16259 194: ok 16260 194: ok 16261 194: ok 16262 194: ok 16263 194: ok 16264 194: ok 16265 194: ok 16266 194: ok 16267 194: ok 16268 194: ok 16269 194: ok 16270 194: ok 16271 194: ok 16272 194: ok 16273 194: ok 16274 194: ok 16275 194: ok 16276 194: ok 16277 194: ok 16278 194: ok 16279 194: ok 16280 194: ok 16281 194: ok 16282 194: ok 16283 194: ok 16284 194: ok 16285 194: ok 16286 194: ok 16287 194: ok 16288 194: ok 16289 194: ok 16290 194: ok 16291 194: ok 16292 194: ok 16293 194: ok 16294 194: ok 16295 194: ok 16296 194: ok 16297 194: ok 16298 194: ok 16299 194: ok 16300 194: ok 16301 194: ok 16302 194: ok 16303 194: ok 16304 194: ok 16305 194: ok 16306 194: ok 16307 194: ok 16308 194: ok 16309 194: ok 16310 194: ok 16311 194: ok 16312 194: ok 16313 194: ok 16314 194: ok 16315 194: ok 16316 194: ok 16317 194: ok 16318 194: ok 16319 194: ok 16320 194: ok 16321 194: ok 16322 194: ok 16323 194: ok 16324 194: ok 16325 194: ok 16326 194: ok 16327 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ok 16399 194: ok 16400 194: ok 16401 194: ok 16402 194: ok 16403 194: ok 16404 194: ok 16405 194: ok 16406 194: ok 16407 194: ok 16408 194: ok 16409 194: ok 16410 194: ok 16411 194: ok 16412 194: ok 16413 194: ok 16414 194: ok 16415 194: ok 16416 194: ok 16417 194: ok 16418 194: ok 16419 194: ok 16420 194: ok 16421 194: ok 16422 194: ok 16423 194: ok 16424 194: ok 16425 194: ok 16426 194: ok 16427 194: ok 16428 194: ok 16429 194: ok 16430 194: ok 16431 194: ok 16432 194: ok 16433 194: ok 16434 194: ok 16435 194: ok 16436 194: ok 16437 194: ok 16438 194: ok 16439 194: ok 16440 194: ok 16441 194: ok 16442 194: ok 16443 194: ok 16444 194: ok 16445 194: ok 16446 194: ok 16447 194: ok 16448 194: ok 16449 194: ok 16450 194: ok 16451 194: ok 16452 194: ok 16453 194: ok 16454 194: ok 16455 194: ok 16456 194: ok 16457 194: ok 16458 194: ok 16459 194: ok 16460 194: ok 16461 194: ok 16462 194: ok 16463 194: ok 16464 194: ok 16465 194: ok 16466 194: ok 16467 194: ok 16468 194: ok 16469 194: ok 16470 194: ok 16471 194: ok 16472 194: ok 16473 194: ok 16474 194: ok 16475 194: ok 16476 194: ok 16477 194: ok 16478 194: ok 16479 194: ok 16480 194: ok 16481 194: ok 16482 194: ok 16483 194: ok 16484 194: ok 16485 194: ok 16486 194: ok 16487 194: ok 16488 194: ok 16489 194: ok 16490 194: ok 16491 194: ok 16492 194: ok 16493 194: ok 16494 194: ok 16495 194: ok 16496 194: ok 16497 194: ok 16498 194: ok 16499 194: ok 16500 194: ok 16501 194: ok 16502 194: ok 16503 194: ok 16504 194: ok 16505 194: ok 16506 194: ok 16507 194: ok 16508 194: ok 16509 194: ok 16510 194: ok 16511 194: ok 16512 194: ok 16513 194: ok 16514 194: ok 16515 194: ok 16516 194: ok 16517 194: ok 16518 194: ok 16519 194: ok 16520 194: ok 16521 194: ok 16522 194: ok 16523 194: ok 16524 194: ok 16525 194: ok 16526 194: ok 16527 194: ok 16528 194: ok 16529 194: ok 16530 194: ok 16531 194: ok 16532 194: ok 16533 194: ok 16534 194: ok 16535 194: ok 16536 194: ok 16537 194: ok 16538 194: ok 16539 194: ok 16540 194: ok 16541 194: ok 16542 194: ok 16543 194: ok 16544 194: ok 16545 194: ok 16546 194: ok 16547 194: ok 16548 194: ok 16549 194: ok 16550 194: ok 16551 194: ok 16552 194: ok 16553 194: ok 16554 194: ok 16555 194: ok 16556 194: ok 16557 194: ok 16558 194: ok 16559 194: ok 16560 194: ok 16561 194: ok 16562 194: ok 16563 194: ok 16564 194: ok 16565 194: ok 16566 194: ok 16567 194: ok 16568 194: ok 16569 194: ok 16570 194: ok 16571 194: ok 16572 194: ok 16573 194: ok 16574 194: ok 16575 194: ok 16576 194: ok 16577 194: ok 16578 194: ok 16579 194: ok 16580 194: ok 16581 194: ok 16582 194: ok 16583 194: ok 16584 194: ok 16585 194: ok 16586 194: ok 16587 194: ok 16588 194: ok 16589 194: ok 16590 194: ok 16591 194: ok 16592 194: ok 16593 194: ok 16594 194: ok 16595 194: ok 16596 194: ok 16597 194: ok 16598 194: ok 16599 194: ok 16600 194: ok 16601 194: ok 16602 194: ok 16603 194: ok 16604 194: ok 16605 194: ok 16606 194: ok 16607 194: ok 16608 194: ok 16609 194: ok 16610 194: ok 16611 194: ok 16612 194: ok 16613 194: ok 16614 194: ok 16615 194: ok 16616 194: ok 16617 194: ok 16618 194: ok 16619 194: ok 16620 194: ok 16621 194: ok 16622 194: ok 16623 194: ok 16624 194: ok 16625 194: ok 16626 194: ok 16627 194: ok 16628 194: ok 16629 194: ok 16630 194: ok 16631 194: ok 16632 194: ok 16633 194: ok 16634 194: ok 16635 194: ok 16636 194: ok 16637 194: ok 16638 194: ok 16639 194: ok 16640 194: ok 16641 194: ok 16642 194: ok 16643 194: ok 16644 194: ok 16645 194: ok 16646 194: ok 16647 194: ok 16648 194: ok 16649 194: ok 16650 194: ok 16651 194: ok 16652 194: ok 16653 194: ok 16654 194: ok 16655 194: ok 16656 194: ok 16657 194: ok 16658 194: ok 16659 194: ok 16660 194: ok 16661 194: ok 16662 194: ok 16663 194: ok 16664 194: ok 16665 194: ok 16666 194: ok 16667 194: ok 16668 194: ok 16669 194: ok 16670 194: ok 16671 194: ok 16672 194: ok 16673 194: ok 16674 194: ok 16675 194: ok 16676 194: ok 16677 194: ok 16678 194: ok 16679 194: ok 16680 194: ok 16681 194: ok 16682 194: ok 16683 194: ok 16684 194: ok 16685 194: ok 16686 194: ok 16687 194: ok 16688 194: ok 16689 194: ok 16690 194: ok 16691 194: ok 16692 194: ok 16693 194: ok 16694 194: ok 16695 194: ok 16696 194: ok 16697 194: ok 16698 194: ok 16699 194: ok 16700 194: ok 16701 194: ok 16702 194: ok 16703 194: ok 16704 194: ok 16705 194: ok 16706 194: ok 16707 194: ok 16708 194: ok 16709 194: ok 16710 194: ok 16711 194: ok 16712 194: ok 16713 194: ok 16714 194: ok 16715 194: ok 16716 194: ok 16717 194: ok 16718 194: ok 16719 194: ok 16720 194: ok 16721 194: ok 16722 194: ok 16723 194: ok 16724 194: ok 16725 194: ok 16726 194: ok 16727 194: ok 16728 194: ok 16729 194: ok 16730 194: ok 16731 194: ok 16732 194: ok 16733 194: ok 16734 194: ok 16735 194: ok 16736 194: ok 16737 194: ok 16738 194: ok 16739 194: ok 16740 194: ok 16741 194: ok 16742 194: ok 16743 194: ok 16744 194: ok 16745 194: ok 16746 194: ok 16747 194: ok 16748 194: ok 16749 194: ok 16750 194: ok 16751 194: ok 16752 194: ok 16753 194: ok 16754 194: ok 16755 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ok 16827 194: ok 16828 194: ok 16829 194: ok 16830 194: ok 16831 194: ok 16832 194: ok 16833 194: ok 16834 194: ok 16835 194: ok 16836 194: ok 16837 194: ok 16838 194: ok 16839 194: ok 16840 194: ok 16841 194: ok 16842 194: ok 16843 194: ok 16844 194: ok 16845 194: ok 16846 194: ok 16847 194: ok 16848 194: ok 16849 194: ok 16850 194: ok 16851 194: ok 16852 194: ok 16853 194: ok 16854 194: ok 16855 194: ok 16856 194: ok 16857 194: ok 16858 194: ok 16859 194: ok 16860 194: ok 16861 194: ok 16862 194: ok 16863 194: ok 16864 194: ok 16865 194: ok 16866 194: ok 16867 194: ok 16868 194: ok 16869 194: ok 16870 194: ok 16871 194: ok 16872 194: ok 16873 194: ok 16874 194: ok 16875 194: ok 16876 194: ok 16877 194: ok 16878 194: ok 16879 194: ok 16880 194: ok 16881 194: ok 16882 194: ok 16883 194: ok 16884 194: ok 16885 194: ok 16886 194: ok 16887 194: ok 16888 194: ok 16889 194: ok 16890 194: ok 16891 194: ok 16892 194: ok 16893 194: ok 16894 194: ok 16895 194: ok 16896 194: ok 16897 194: ok 16898 194: ok 16899 194: ok 16900 194: ok 16901 194: ok 16902 194: ok 16903 194: ok 16904 194: ok 16905 194: ok 16906 194: ok 16907 194: ok 16908 194: ok 16909 194: ok 16910 194: ok 16911 194: ok 16912 194: ok 16913 194: ok 16914 194: ok 16915 194: ok 16916 194: ok 16917 194: ok 16918 194: ok 16919 194: ok 16920 194: ok 16921 194: ok 16922 194: ok 16923 194: ok 16924 194: ok 16925 194: ok 16926 194: ok 16927 194: ok 16928 194: ok 16929 194: ok 16930 194: ok 16931 194: ok 16932 194: ok 16933 194: ok 16934 194: ok 16935 194: ok 16936 194: ok 16937 194: ok 16938 194: ok 16939 194: ok 16940 194: ok 16941 194: ok 16942 194: ok 16943 194: ok 16944 194: ok 16945 194: ok 16946 194: ok 16947 194: ok 16948 194: ok 16949 194: ok 16950 194: ok 16951 194: ok 16952 194: ok 16953 194: ok 16954 194: ok 16955 194: ok 16956 194: ok 16957 194: ok 16958 194: ok 16959 194: ok 16960 194: ok 16961 194: ok 16962 194: ok 16963 194: ok 16964 194: ok 16965 194: ok 16966 194: ok 16967 194: ok 16968 194: ok 16969 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ok 17041 194: ok 17042 194: ok 17043 194: ok 17044 194: ok 17045 194: ok 17046 194: ok 17047 194: ok 17048 194: ok 17049 194: ok 17050 194: ok 17051 194: ok 17052 194: ok 17053 194: ok 17054 194: ok 17055 194: ok 17056 194: ok 17057 194: ok 17058 194: ok 17059 194: ok 17060 194: ok 17061 194: ok 17062 194: ok 17063 194: ok 17064 194: ok 17065 194: ok 17066 194: ok 17067 194: ok 17068 194: ok 17069 194: ok 17070 194: ok 17071 194: ok 17072 194: ok 17073 194: ok 17074 194: ok 17075 194: ok 17076 194: ok 17077 194: ok 17078 194: ok 17079 194: ok 17080 194: ok 17081 194: ok 17082 194: ok 17083 194: ok 17084 194: ok 17085 194: ok 17086 194: ok 17087 194: ok 17088 194: ok 17089 194: ok 17090 194: ok 17091 194: ok 17092 194: ok 17093 194: ok 17094 194: ok 17095 194: ok 17096 194: ok 17097 194: ok 17098 194: ok 17099 194: ok 17100 194: ok 17101 194: ok 17102 194: ok 17103 194: ok 17104 194: ok 17105 194: ok 17106 194: ok 17107 194: ok 17108 194: ok 17109 194: ok 17110 194: ok 17111 194: ok 17112 194: ok 17113 194: ok 17114 194: ok 17115 194: ok 17116 194: ok 17117 194: ok 17118 194: ok 17119 194: ok 17120 194: ok 17121 194: ok 17122 194: ok 17123 194: ok 17124 194: ok 17125 194: ok 17126 194: ok 17127 194: ok 17128 194: ok 17129 194: ok 17130 194: ok 17131 194: ok 17132 194: ok 17133 194: ok 17134 194: ok 17135 194: ok 17136 194: ok 17137 194: ok 17138 194: ok 17139 194: ok 17140 194: ok 17141 194: ok 17142 194: ok 17143 194: ok 17144 194: ok 17145 194: ok 17146 194: ok 17147 194: ok 17148 194: ok 17149 194: ok 17150 194: ok 17151 194: ok 17152 194: ok 17153 194: ok 17154 194: ok 17155 194: ok 17156 194: ok 17157 194: ok 17158 194: ok 17159 194: ok 17160 194: ok 17161 194: ok 17162 194: ok 17163 194: ok 17164 194: ok 17165 194: ok 17166 194: ok 17167 194: ok 17168 194: ok 17169 194: ok 17170 194: ok 17171 194: ok 17172 194: ok 17173 194: ok 17174 194: ok 17175 194: ok 17176 194: ok 17177 194: ok 17178 194: ok 17179 194: ok 17180 194: ok 17181 194: ok 17182 194: ok 17183 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ok 17255 194: ok 17256 194: ok 17257 194: ok 17258 194: ok 17259 194: ok 17260 194: ok 17261 194: ok 17262 194: ok 17263 194: ok 17264 194: ok 17265 194: ok 17266 194: ok 17267 194: ok 17268 194: ok 17269 194: ok 17270 194: ok 17271 194: ok 17272 194: ok 17273 194: ok 17274 194: ok 17275 194: ok 17276 194: ok 17277 194: ok 17278 194: ok 17279 194: ok 17280 194: ok 17281 194: ok 17282 194: ok 17283 194: ok 17284 194: ok 17285 194: ok 17286 194: ok 17287 194: ok 17288 194: ok 17289 194: ok 17290 194: ok 17291 194: ok 17292 194: ok 17293 194: ok 17294 194: ok 17295 194: ok 17296 194: ok 17297 194: ok 17298 194: ok 17299 194: ok 17300 194: ok 17301 194: ok 17302 194: ok 17303 194: ok 17304 194: ok 17305 194: ok 17306 194: ok 17307 194: ok 17308 194: ok 17309 194: ok 17310 194: ok 17311 194: ok 17312 194: ok 17313 194: ok 17314 194: ok 17315 194: ok 17316 194: ok 17317 194: ok 17318 194: ok 17319 194: ok 17320 194: ok 17321 194: ok 17322 194: ok 17323 194: ok 17324 194: ok 17325 194: ok 17326 194: ok 17327 194: ok 17328 194: ok 17329 194: ok 17330 194: ok 17331 194: ok 17332 194: ok 17333 194: ok 17334 194: ok 17335 194: ok 17336 194: ok 17337 194: ok 17338 194: ok 17339 194: ok 17340 194: ok 17341 194: ok 17342 194: ok 17343 194: ok 17344 194: ok 17345 194: ok 17346 194: ok 17347 194: ok 17348 194: ok 17349 194: ok 17350 194: ok 17351 194: ok 17352 194: ok 17353 194: ok 17354 194: ok 17355 194: ok 17356 194: ok 17357 194: ok 17358 194: ok 17359 194: ok 17360 194: ok 17361 194: ok 17362 194: ok 17363 194: ok 17364 194: ok 17365 194: ok 17366 194: ok 17367 194: ok 17368 194: ok 17369 194: ok 17370 194: ok 17371 194: ok 17372 194: ok 17373 194: ok 17374 194: ok 17375 194: ok 17376 194: ok 17377 194: ok 17378 194: ok 17379 194: ok 17380 194: ok 17381 194: ok 17382 194: ok 17383 194: ok 17384 194: ok 17385 194: ok 17386 194: ok 17387 194: ok 17388 194: ok 17389 194: ok 17390 194: ok 17391 194: ok 17392 194: ok 17393 194: ok 17394 194: ok 17395 194: ok 17396 194: ok 17397 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ok 17469 194: ok 17470 194: ok 17471 194: ok 17472 194: ok 17473 194: ok 17474 194: ok 17475 194: ok 17476 194: ok 17477 194: ok 17478 194: ok 17479 194: ok 17480 194: ok 17481 194: ok 17482 194: ok 17483 194: ok 17484 194: ok 17485 194: ok 17486 194: ok 17487 194: ok 17488 194: ok 17489 194: ok 17490 194: ok 17491 194: ok 17492 194: ok 17493 194: ok 17494 194: ok 17495 194: ok 17496 194: ok 17497 194: ok 17498 194: ok 17499 194: ok 17500 194: ok 17501 194: ok 17502 194: ok 17503 194: ok 17504 194: ok 17505 194: ok 17506 194: ok 17507 194: ok 17508 194: ok 17509 194: ok 17510 194: ok 17511 194: ok 17512 194: ok 17513 194: ok 17514 194: ok 17515 194: ok 17516 194: ok 17517 194: ok 17518 194: ok 17519 194: ok 17520 194: ok 17521 194: ok 17522 194: ok 17523 194: ok 17524 194: ok 17525 194: ok 17526 194: ok 17527 194: ok 17528 194: ok 17529 194: ok 17530 194: ok 17531 194: ok 17532 194: ok 17533 194: ok 17534 194: ok 17535 194: ok 17536 194: ok 17537 194: ok 17538 194: ok 17539 194: ok 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ok 17683 194: ok 17684 194: ok 17685 194: ok 17686 194: ok 17687 194: ok 17688 194: ok 17689 194: ok 17690 194: ok 17691 194: ok 17692 194: ok 17693 194: ok 17694 194: ok 17695 194: ok 17696 194: ok 17697 194: ok 17698 194: ok 17699 194: ok 17700 194: ok 17701 194: ok 17702 194: ok 17703 194: ok 17704 194: ok 17705 194: ok 17706 194: ok 17707 194: ok 17708 194: ok 17709 194: ok 17710 194: ok 17711 194: ok 17712 194: ok 17713 194: ok 17714 194: ok 17715 194: ok 17716 194: ok 17717 194: ok 17718 194: ok 17719 194: ok 17720 194: ok 17721 194: ok 17722 194: ok 17723 194: ok 17724 194: ok 17725 194: ok 17726 194: ok 17727 194: ok 17728 194: ok 17729 194: ok 17730 194: ok 17731 194: ok 17732 194: ok 17733 194: ok 17734 194: ok 17735 194: ok 17736 194: ok 17737 194: ok 17738 194: ok 17739 194: ok 17740 194: ok 17741 194: ok 17742 194: ok 17743 194: ok 17744 194: ok 17745 194: ok 17746 194: ok 17747 194: ok 17748 194: ok 17749 194: ok 17750 194: ok 17751 194: ok 17752 194: ok 17753 194: ok 17754 194: ok 17755 194: ok 17756 194: ok 17757 194: ok 17758 194: ok 17759 194: ok 17760 194: ok 17761 194: ok 17762 194: ok 17763 194: ok 17764 194: ok 17765 194: ok 17766 194: ok 17767 194: ok 17768 194: ok 17769 194: ok 17770 194: ok 17771 194: ok 17772 194: ok 17773 194: ok 17774 194: ok 17775 194: ok 17776 194: ok 17777 194: ok 17778 194: ok 17779 194: ok 17780 194: ok 17781 194: ok 17782 194: ok 17783 194: ok 17784 194: ok 17785 194: ok 17786 194: ok 17787 194: ok 17788 194: ok 17789 194: ok 17790 194: ok 17791 194: ok 17792 194: ok 17793 194: ok 17794 194: ok 17795 194: ok 17796 194: ok 17797 194: ok 17798 194: ok 17799 194: ok 17800 194: ok 17801 194: ok 17802 194: ok 17803 194: ok 17804 194: ok 17805 194: ok 17806 194: ok 17807 194: ok 17808 194: ok 17809 194: ok 17810 194: ok 17811 194: ok 17812 194: ok 17813 194: ok 17814 194: ok 17815 194: ok 17816 194: ok 17817 194: ok 17818 194: ok 17819 194: ok 17820 194: ok 17821 194: ok 17822 194: ok 17823 194: ok 17824 194: ok 17825 194: ok 17826 194: ok 17827 194: ok 17828 194: ok 17829 194: ok 17830 194: ok 17831 194: ok 17832 194: ok 17833 194: ok 17834 194: ok 17835 194: ok 17836 194: ok 17837 194: ok 17838 194: ok 17839 194: ok 17840 194: ok 17841 194: ok 17842 194: ok 17843 194: ok 17844 194: ok 17845 194: ok 17846 194: ok 17847 194: ok 17848 194: ok 17849 194: ok 17850 194: ok 17851 194: ok 17852 194: ok 17853 194: ok 17854 194: ok 17855 194: ok 17856 194: ok 17857 194: ok 17858 194: ok 17859 194: ok 17860 194: ok 17861 194: ok 17862 194: ok 17863 194: ok 17864 194: ok 17865 194: ok 17866 194: ok 17867 194: ok 17868 194: ok 17869 194: ok 17870 194: ok 17871 194: ok 17872 194: ok 17873 194: ok 17874 194: ok 17875 194: ok 17876 194: ok 17877 194: ok 17878 194: ok 17879 194: ok 17880 194: ok 17881 194: ok 17882 194: ok 17883 194: ok 17884 194: ok 17885 194: ok 17886 194: ok 17887 194: ok 17888 194: ok 17889 194: ok 17890 194: ok 17891 194: ok 17892 194: ok 17893 194: ok 17894 194: ok 17895 194: ok 17896 194: ok 17897 194: ok 17898 194: ok 17899 194: ok 17900 194: ok 17901 194: ok 17902 194: ok 17903 194: ok 17904 194: ok 17905 194: ok 17906 194: ok 17907 194: ok 17908 194: ok 17909 194: ok 17910 194: ok 17911 194: ok 17912 194: ok 17913 194: ok 17914 194: ok 17915 194: ok 17916 194: ok 17917 194: ok 17918 194: ok 17919 194: ok 17920 194: ok 17921 194: ok 17922 194: ok 17923 194: ok 17924 194: ok 17925 194: ok 17926 194: ok 17927 194: ok 17928 194: ok 17929 194: ok 17930 194: ok 17931 194: ok 17932 194: ok 17933 194: ok 17934 194: ok 17935 194: ok 17936 194: ok 17937 194: ok 17938 194: ok 17939 194: ok 17940 194: ok 17941 194: ok 17942 194: ok 17943 194: ok 17944 194: ok 17945 194: ok 17946 194: ok 17947 194: ok 17948 194: ok 17949 194: ok 17950 194: ok 17951 194: ok 17952 194: ok 17953 194: ok 17954 194: ok 17955 194: ok 17956 194: ok 17957 194: ok 17958 194: ok 17959 194: ok 17960 194: ok 17961 194: ok 17962 194: ok 17963 194: ok 17964 194: ok 17965 194: ok 17966 194: ok 17967 194: ok 17968 194: ok 17969 194: ok 17970 194: ok 17971 194: ok 17972 194: ok 17973 194: ok 17974 194: ok 17975 194: ok 17976 194: ok 17977 194: ok 17978 194: ok 17979 194: ok 17980 194: ok 17981 194: ok 17982 194: ok 17983 194: ok 17984 194: ok 17985 194: ok 17986 194: ok 17987 194: ok 17988 194: ok 17989 194: ok 17990 194: ok 17991 194: ok 17992 194: ok 17993 194: ok 17994 194: ok 17995 194: ok 17996 194: ok 17997 194: ok 17998 194: ok 17999 194: ok 18000 194: ok 18001 194: ok 18002 194: ok 18003 194: ok 18004 194: ok 18005 194: ok 18006 194: ok 18007 194: ok 18008 194: ok 18009 194: ok 18010 194: ok 18011 194: ok 18012 194: ok 18013 194: ok 18014 194: ok 18015 194: ok 18016 194: ok 18017 194: ok 18018 194: ok 18019 194: ok 18020 194: ok 18021 194: ok 18022 194: ok 18023 194: ok 18024 194: ok 18025 194: ok 18026 194: ok 18027 194: ok 18028 194: ok 18029 194: ok 18030 194: ok 18031 194: ok 18032 194: ok 18033 194: ok 18034 194: ok 18035 194: ok 18036 194: ok 18037 194: ok 18038 194: ok 18039 194: ok 18040 194: ok 18041 194: ok 18042 194: ok 18043 194: ok 18044 194: ok 18045 194: ok 18046 194: ok 18047 194: ok 18048 194: ok 18049 194: ok 18050 194: ok 18051 194: ok 18052 194: ok 18053 194: ok 18054 194: ok 18055 194: ok 18056 194: ok 18057 194: ok 18058 194: ok 18059 194: ok 18060 194: ok 18061 194: ok 18062 194: ok 18063 194: ok 18064 194: ok 18065 194: ok 18066 194: ok 18067 194: ok 18068 194: ok 18069 194: ok 18070 194: ok 18071 194: ok 18072 194: ok 18073 194: ok 18074 194: ok 18075 194: ok 18076 194: ok 18077 194: ok 18078 194: ok 18079 194: ok 18080 194: ok 18081 194: ok 18082 194: ok 18083 194: ok 18084 194: ok 18085 194: ok 18086 194: ok 18087 194: ok 18088 194: ok 18089 194: ok 18090 194: ok 18091 194: ok 18092 194: ok 18093 194: ok 18094 194: ok 18095 194: ok 18096 194: ok 18097 194: ok 18098 194: ok 18099 194: ok 18100 194: ok 18101 194: ok 18102 194: ok 18103 194: ok 18104 194: ok 18105 194: ok 18106 194: ok 18107 194: ok 18108 194: ok 18109 194: ok 18110 194: ok 18111 194: ok 18112 194: ok 18113 194: ok 18114 194: ok 18115 194: ok 18116 194: ok 18117 194: ok 18118 194: ok 18119 194: ok 18120 194: ok 18121 194: ok 18122 194: ok 18123 194: ok 18124 194: ok 18125 194: ok 18126 194: ok 18127 194: ok 18128 194: ok 18129 194: ok 18130 194: ok 18131 194: ok 18132 194: ok 18133 194: ok 18134 194: ok 18135 194: ok 18136 194: ok 18137 194: ok 18138 194: ok 18139 194: ok 18140 194: ok 18141 194: ok 18142 194: ok 18143 194: ok 18144 194: ok 18145 194: ok 18146 194: ok 18147 194: ok 18148 194: ok 18149 194: ok 18150 194: ok 18151 194: ok 18152 194: ok 18153 194: ok 18154 194: ok 18155 194: ok 18156 194: ok 18157 194: ok 18158 194: ok 18159 194: ok 18160 194: ok 18161 194: ok 18162 194: ok 18163 194: ok 18164 194: ok 18165 194: ok 18166 194: ok 18167 194: ok 18168 194: ok 18169 194: ok 18170 194: ok 18171 194: ok 18172 194: ok 18173 194: ok 18174 194: ok 18175 194: ok 18176 194: ok 18177 194: ok 18178 194: ok 18179 194: ok 18180 194: ok 18181 194: ok 18182 194: ok 18183 194: ok 18184 194: ok 18185 194: ok 18186 194: ok 18187 194: ok 18188 194: ok 18189 194: ok 18190 194: ok 18191 194: ok 18192 194: ok 18193 194: ok 18194 194: ok 18195 194: ok 18196 194: ok 18197 194: ok 18198 194: ok 18199 194: ok 18200 194: ok 18201 194: ok 18202 194: ok 18203 194: ok 18204 194: ok 18205 194: ok 18206 194: ok 18207 194: ok 18208 194: ok 18209 194: ok 18210 194: ok 18211 194: ok 18212 194: ok 18213 194: ok 18214 194: ok 18215 194: ok 18216 194: ok 18217 194: ok 18218 194: ok 18219 194: ok 18220 194: ok 18221 194: ok 18222 194: ok 18223 194: ok 18224 194: ok 18225 194: ok 18226 194: ok 18227 194: ok 18228 194: ok 18229 194: ok 18230 194: ok 18231 194: ok 18232 194: ok 18233 194: ok 18234 194: ok 18235 194: ok 18236 194: ok 18237 194: ok 18238 194: ok 18239 194: ok 18240 194: ok 18241 194: ok 18242 194: ok 18243 194: ok 18244 194: ok 18245 194: ok 18246 194: ok 18247 194: ok 18248 194: ok 18249 194: ok 18250 194: ok 18251 194: ok 18252 194: ok 18253 194: ok 18254 194: ok 18255 194: ok 18256 194: ok 18257 194: ok 18258 194: ok 18259 194: ok 18260 194: ok 18261 194: ok 18262 194: ok 18263 194: ok 18264 194: ok 18265 194: ok 18266 194: ok 18267 194: ok 18268 194: ok 18269 194: ok 18270 194: ok 18271 194: ok 18272 194: ok 18273 194: ok 18274 194: ok 18275 194: ok 18276 194: ok 18277 194: ok 18278 194: ok 18279 194: ok 18280 194: ok 18281 194: ok 18282 194: ok 18283 194: ok 18284 194: ok 18285 194: ok 18286 194: ok 18287 194: ok 18288 194: ok 18289 194: ok 18290 194: ok 18291 194: ok 18292 194: ok 18293 194: ok 18294 194: ok 18295 194: ok 18296 194: ok 18297 194: ok 18298 194: ok 18299 194: ok 18300 194: ok 18301 194: ok 18302 194: ok 18303 194: ok 18304 194: ok 18305 194: ok 18306 194: ok 18307 194: ok 18308 194: ok 18309 194: ok 18310 194: ok 18311 194: ok 18312 194: ok 18313 194: ok 18314 194: ok 18315 194: ok 18316 194: ok 18317 194: ok 18318 194: ok 18319 194: ok 18320 194: ok 18321 194: ok 18322 194: ok 18323 194: ok 18324 194: ok 18325 194: ok 18326 194: ok 18327 194: ok 18328 194: ok 18329 194: ok 18330 194: ok 18331 194: ok 18332 194: ok 18333 194: ok 18334 194: ok 18335 194: ok 18336 194: ok 18337 194: ok 18338 194: ok 18339 194: ok 18340 194: ok 18341 194: ok 18342 194: ok 18343 194: ok 18344 194: ok 18345 194: ok 18346 194: ok 18347 194: ok 18348 194: ok 18349 194: ok 18350 194: ok 18351 194: ok 18352 194: ok 18353 194: ok 18354 194: ok 18355 194: ok 18356 194: ok 18357 194: ok 18358 194: ok 18359 194: ok 18360 194: ok 18361 194: ok 18362 194: ok 18363 194: ok 18364 194: ok 18365 194: ok 18366 194: ok 18367 194: ok 18368 194: ok 18369 194: ok 18370 194: ok 18371 194: ok 18372 194: ok 18373 194: ok 18374 194: ok 18375 194: ok 18376 194: ok 18377 194: ok 18378 194: ok 18379 194: ok 18380 194: ok 18381 194: ok 18382 194: ok 18383 194: ok 18384 194: ok 18385 194: ok 18386 194: ok 18387 194: ok 18388 194: ok 18389 194: ok 18390 194: ok 18391 194: ok 18392 194: ok 18393 194: ok 18394 194: ok 18395 194: ok 18396 194: ok 18397 194: ok 18398 194: ok 18399 194: ok 18400 194: ok 18401 194: ok 18402 194: ok 18403 194: ok 18404 194: ok 18405 194: ok 18406 194: ok 18407 194: ok 18408 194: ok 18409 194: ok 18410 194: ok 18411 194: ok 18412 194: ok 18413 194: ok 18414 194: ok 18415 194: ok 18416 194: ok 18417 194: ok 18418 194: ok 18419 194: ok 18420 194: ok 18421 194: ok 18422 194: ok 18423 194: ok 18424 194: ok 18425 194: ok 18426 194: ok 18427 194: ok 18428 194: ok 18429 194: ok 18430 194: ok 18431 194: ok 18432 194: ok 18433 194: ok 18434 194: ok 18435 194: ok 18436 194: ok 18437 194: ok 18438 194: ok 18439 194: ok 18440 194: ok 18441 194: ok 18442 194: ok 18443 194: ok 18444 194: ok 18445 194: ok 18446 194: ok 18447 194: ok 18448 194: ok 18449 194: ok 18450 194: ok 18451 194: ok 18452 194: ok 18453 194: ok 18454 194: ok 18455 194: ok 18456 194: ok 18457 194: ok 18458 194: ok 18459 194: ok 18460 194: ok 18461 194: ok 18462 194: ok 18463 194: ok 18464 194: ok 18465 194: ok 18466 194: ok 18467 194: ok 18468 194: ok 18469 194: ok 18470 194: ok 18471 194: ok 18472 194: ok 18473 194: ok 18474 194: ok 18475 194: ok 18476 194: ok 18477 194: ok 18478 194: ok 18479 194: ok 18480 194: ok 18481 194: ok 18482 194: ok 18483 194: ok 18484 194: ok 18485 194: ok 18486 194: ok 18487 194: ok 18488 194: ok 18489 194: ok 18490 194: ok 18491 194: ok 18492 194: ok 18493 194: ok 18494 194: ok 18495 194: ok 18496 194: ok 18497 194: ok 18498 194: ok 18499 194: ok 18500 194: ok 18501 194: ok 18502 194: ok 18503 194: ok 18504 194: ok 18505 194: ok 18506 194: ok 18507 194: ok 18508 194: ok 18509 194: ok 18510 194: ok 18511 194: ok 18512 194: ok 18513 194: ok 18514 194: ok 18515 194: ok 18516 194: ok 18517 194: ok 18518 194: ok 18519 194: ok 18520 194: ok 18521 194: ok 18522 194: ok 18523 194: ok 18524 194: ok 18525 194: ok 18526 194: ok 18527 194: ok 18528 194: ok 18529 194: ok 18530 194: ok 18531 194: ok 18532 194: ok 18533 194: ok 18534 194: ok 18535 194: ok 18536 194: ok 18537 194: ok 18538 194: ok 18539 194: ok 18540 194: ok 18541 194: ok 18542 194: ok 18543 194: ok 18544 194: ok 18545 194: ok 18546 194: ok 18547 194: ok 18548 194: ok 18549 194: ok 18550 194: ok 18551 194: ok 18552 194: ok 18553 194: ok 18554 194: ok 18555 194: ok 18556 194: ok 18557 194: ok 18558 194: ok 18559 194: ok 18560 194: ok 18561 194: ok 18562 194: ok 18563 194: ok 18564 194: ok 18565 194: ok 18566 194: ok 18567 194: ok 18568 194: ok 18569 194: ok 18570 194: ok 18571 194: ok 18572 194: ok 18573 194: ok 18574 194: ok 18575 194: ok 18576 194: ok 18577 194: ok 18578 194: ok 18579 194: ok 18580 194: ok 18581 194: ok 18582 194: ok 18583 194: ok 18584 194: ok 18585 194: ok 18586 194: ok 18587 194: ok 18588 194: ok 18589 194: ok 18590 194: ok 18591 194: ok 18592 194: ok 18593 194: ok 18594 194: ok 18595 194: ok 18596 194: ok 18597 194: ok 18598 194: ok 18599 194: ok 18600 194: ok 18601 194: ok 18602 194: ok 18603 194: ok 18604 194: ok 18605 194: ok 18606 194: ok 18607 194: ok 18608 194: ok 18609 194: ok 18610 194: ok 18611 194: ok 18612 194: ok 18613 194: ok 18614 194: ok 18615 194: ok 18616 194: ok 18617 194: ok 18618 194: ok 18619 194: ok 18620 194: ok 18621 194: ok 18622 194: ok 18623 194: ok 18624 194: ok 18625 194: ok 18626 194: ok 18627 194: ok 18628 194: ok 18629 194: ok 18630 194: ok 18631 194: ok 18632 194: ok 18633 194: ok 18634 194: ok 18635 194: ok 18636 194: ok 18637 194: ok 18638 194: ok 18639 194: ok 18640 194: ok 18641 194: ok 18642 194: ok 18643 194: ok 18644 194: ok 18645 194: ok 18646 194: ok 18647 194: ok 18648 194: ok 18649 194: ok 18650 194: ok 18651 194: ok 18652 194: ok 18653 194: ok 18654 194: ok 18655 194: ok 18656 194: ok 18657 194: ok 18658 194: ok 18659 194: ok 18660 194: ok 18661 194: ok 18662 194: ok 18663 194: ok 18664 194: ok 18665 194: ok 18666 194: ok 18667 194: ok 18668 194: ok 18669 194: ok 18670 194: ok 18671 194: ok 18672 194: ok 18673 194: ok 18674 194: ok 18675 194: ok 18676 194: ok 18677 194: ok 18678 194: ok 18679 194: ok 18680 194: ok 18681 194: ok 18682 194: ok 18683 194: ok 18684 194: ok 18685 194: ok 18686 194: ok 18687 194: ok 18688 194: ok 18689 194: ok 18690 194: ok 18691 194: ok 18692 194: ok 18693 194: ok 18694 194: ok 18695 194: ok 18696 194: ok 18697 194: ok 18698 194: ok 18699 194: ok 18700 194: ok 18701 194: ok 18702 194: ok 18703 194: ok 18704 194: ok 18705 194: ok 18706 194: ok 18707 194: ok 18708 194: ok 18709 194: ok 18710 194: ok 18711 194: ok 18712 194: ok 18713 194: ok 18714 194: ok 18715 194: ok 18716 194: ok 18717 194: ok 18718 194: ok 18719 194: ok 18720 194: ok 18721 194: ok 18722 194: ok 18723 194: ok 18724 194: ok 18725 194: ok 18726 194: ok 18727 194: ok 18728 194: ok 18729 194: ok 18730 194: ok 18731 194: ok 18732 194: ok 18733 194: ok 18734 194: ok 18735 194: ok 18736 194: ok 18737 194: ok 18738 194: ok 18739 194: ok 18740 194: ok 18741 194: ok 18742 194: ok 18743 194: ok 18744 194: ok 18745 194: ok 18746 194: ok 18747 194: ok 18748 194: ok 18749 194: ok 18750 194: ok 18751 194: ok 18752 194: ok 18753 194: ok 18754 194: ok 18755 194: ok 18756 194: ok 18757 194: ok 18758 194: ok 18759 194: ok 18760 194: ok 18761 194: ok 18762 194: ok 18763 194: ok 18764 194: ok 18765 194: ok 18766 194: ok 18767 194: ok 18768 194: ok 18769 194: ok 18770 194: ok 18771 194: ok 18772 194: ok 18773 194: ok 18774 194: ok 18775 194: ok 18776 194: ok 18777 194: ok 18778 194: ok 18779 194: ok 18780 194: ok 18781 194: ok 18782 194: ok 18783 194: ok 18784 194: ok 18785 194: ok 18786 194: ok 18787 194: ok 18788 194: ok 18789 194: ok 18790 194: ok 18791 194: ok 18792 194: ok 18793 194: ok 18794 194: ok 18795 194: ok 18796 194: ok 18797 194: ok 18798 194: ok 18799 194: ok 18800 194: ok 18801 194: ok 18802 194: ok 18803 194: ok 18804 194: ok 18805 194: ok 18806 194: ok 18807 194: ok 18808 194: ok 18809 194: ok 18810 194: ok 18811 194: ok 18812 194: ok 18813 194: ok 18814 194: ok 18815 194: ok 18816 194: ok 18817 194: ok 18818 194: ok 18819 194: ok 18820 194: ok 18821 194: ok 18822 194: ok 18823 194: ok 18824 194: ok 18825 194: ok 18826 194: ok 18827 194: ok 18828 194: ok 18829 194: ok 18830 194: ok 18831 194: ok 18832 194: ok 18833 194: ok 18834 194: ok 18835 194: ok 18836 194: ok 18837 194: ok 18838 194: ok 18839 194: ok 18840 194: ok 18841 194: ok 18842 194: ok 18843 194: ok 18844 194: ok 18845 194: ok 18846 194: ok 18847 194: ok 18848 194: ok 18849 194: ok 18850 194: ok 18851 194: ok 18852 194: ok 18853 194: ok 18854 194: ok 18855 194: ok 18856 194: ok 18857 194: ok 18858 194: ok 18859 194: ok 18860 194: ok 18861 194: ok 18862 194: ok 18863 194: ok 18864 194: ok 18865 194: ok 18866 194: ok 18867 194: ok 18868 194: ok 18869 194: ok 18870 194: ok 18871 194: ok 18872 194: ok 18873 194: ok 18874 194: ok 18875 194: ok 18876 194: ok 18877 194: ok 18878 194: ok 18879 194: ok 18880 194: ok 18881 194: ok 18882 194: ok 18883 194: ok 18884 194: ok 18885 194: ok 18886 194: ok 18887 194: ok 18888 194: ok 18889 194: ok 18890 194: ok 18891 194: ok 18892 194: ok 18893 194: ok 18894 194: ok 18895 194: ok 18896 194: ok 18897 194: ok 18898 194: ok 18899 194: ok 18900 194: ok 18901 194: ok 18902 194: ok 18903 194: ok 18904 194: ok 18905 194: ok 18906 194: ok 18907 194: ok 18908 194: ok 18909 194: ok 18910 194: ok 18911 194: ok 18912 194: ok 18913 194: ok 18914 194: ok 18915 194: ok 18916 194: ok 18917 194: ok 18918 194: ok 18919 194: ok 18920 194: ok 18921 194: ok 18922 194: ok 18923 194: ok 18924 194: ok 18925 194: ok 18926 194: ok 18927 194: ok 18928 194: ok 18929 194: ok 18930 194: ok 18931 194: ok 18932 194: ok 18933 194: ok 18934 194: ok 18935 194: ok 18936 194: ok 18937 194: ok 18938 194: ok 18939 194: ok 18940 194: ok 18941 194: ok 18942 194: ok 18943 194: ok 18944 194: ok 18945 194: ok 18946 194: ok 18947 194: ok 18948 194: ok 18949 194: ok 18950 194: ok 18951 194: ok 18952 194: ok 18953 194: ok 18954 194: ok 18955 194: ok 18956 194: ok 18957 194: ok 18958 194: ok 18959 194: ok 18960 194: ok 18961 194: ok 18962 194: ok 18963 194: ok 18964 194: ok 18965 194: ok 18966 194: ok 18967 194: ok 18968 194: ok 18969 194: ok 18970 194: ok 18971 194: ok 18972 194: ok 18973 194: ok 18974 194: ok 18975 194: ok 18976 194: ok 18977 194: ok 18978 194: ok 18979 194: ok 18980 194: ok 18981 194: ok 18982 194: ok 18983 194: ok 18984 194: ok 18985 194: ok 18986 194: ok 18987 194: ok 18988 194: ok 18989 194: ok 18990 194: ok 18991 194: ok 18992 194: ok 18993 194: ok 18994 194: ok 18995 194: ok 18996 194: ok 18997 194: ok 18998 194: ok 18999 194: ok 19000 194: ok 19001 194: ok 19002 194: ok 19003 194: ok 19004 194: ok 19005 194: ok 19006 194: ok 19007 194: ok 19008 194: ok 19009 194: ok 19010 194: ok 19011 194: ok 19012 194: ok 19013 194: ok 19014 194: ok 19015 194: ok 19016 194: ok 19017 194: ok 19018 194: ok 19019 194: ok 19020 194: ok 19021 194: ok 19022 194: ok 19023 194: ok 19024 194: ok 19025 194: ok 19026 194: ok 19027 194: ok 19028 194: ok 19029 194: ok 19030 194: ok 19031 194: ok 19032 194: ok 19033 194: ok 19034 194: ok 19035 194: ok 19036 194: ok 19037 194: ok 19038 194: ok 19039 194: ok 19040 194: ok 19041 194: ok 19042 194: ok 19043 194: ok 19044 194: ok 19045 194: ok 19046 194: ok 19047 194: ok 19048 194: ok 19049 194: ok 19050 194: ok 19051 194: ok 19052 194: ok 19053 194: ok 19054 194: ok 19055 194: ok 19056 194: ok 19057 194: ok 19058 194: ok 19059 194: ok 19060 194: ok 19061 194: ok 19062 194: ok 19063 194: ok 19064 194: ok 19065 194: ok 19066 194: ok 19067 194: ok 19068 194: ok 19069 194: ok 19070 194: ok 19071 194: ok 19072 194: ok 19073 194: ok 19074 194: ok 19075 194: ok 19076 194: ok 19077 194: ok 19078 194: ok 19079 194: ok 19080 194: ok 19081 194: ok 19082 194: ok 19083 194: ok 19084 194: ok 19085 194: ok 19086 194: ok 19087 194: ok 19088 194: ok 19089 194: ok 19090 194: ok 19091 194: ok 19092 194: ok 19093 194: ok 19094 194: ok 19095 194: ok 19096 194: ok 19097 194: ok 19098 194: ok 19099 194: ok 19100 194: ok 19101 194: ok 19102 194: ok 19103 194: ok 19104 194: ok 19105 194: ok 19106 194: ok 19107 194: ok 19108 194: ok 19109 194: ok 19110 194: ok 19111 194: ok 19112 194: ok 19113 194: ok 19114 194: ok 19115 194: ok 19116 194: ok 19117 194: ok 19118 194: ok 19119 194: ok 19120 194: ok 19121 194: ok 19122 194: ok 19123 194: ok 19124 194: ok 19125 194: ok 19126 194: ok 19127 194: ok 19128 194: ok 19129 194: ok 19130 194: ok 19131 194: ok 19132 194: ok 19133 194: ok 19134 194: ok 19135 194: ok 19136 194: ok 19137 194: ok 19138 194: ok 19139 194: ok 19140 194: ok 19141 194: ok 19142 194: ok 19143 194: ok 19144 194: ok 19145 194: ok 19146 194: ok 19147 194: ok 19148 194: ok 19149 194: ok 19150 194: ok 19151 194: ok 19152 194: ok 19153 194: ok 19154 194: ok 19155 194: ok 19156 194: ok 19157 194: ok 19158 194: ok 19159 194: ok 19160 194: ok 19161 194: ok 19162 194: ok 19163 194: ok 19164 194: ok 19165 194: ok 19166 194: ok 19167 194: ok 19168 194: ok 19169 194: ok 19170 194: ok 19171 194: ok 19172 194: ok 19173 194: ok 19174 194: ok 19175 194: ok 19176 194: ok 19177 194: ok 19178 194: ok 19179 194: ok 19180 194: ok 19181 194: ok 19182 194: ok 19183 194: ok 19184 194: ok 19185 194: ok 19186 194: ok 19187 194: ok 19188 194: ok 19189 194: ok 19190 194: ok 19191 194: ok 19192 194: ok 19193 194: ok 19194 194: ok 19195 194: ok 19196 194: ok 19197 194: ok 19198 194: ok 19199 194: ok 19200 194: ok 19201 194: ok 19202 194: ok 19203 194: ok 19204 194: ok 19205 194: ok 19206 194: ok 19207 194: ok 19208 194: ok 19209 194: ok 19210 194: ok 19211 194: ok 19212 194: ok 19213 194: ok 19214 194: ok 19215 194: ok 19216 194: ok 19217 194: ok 19218 194: ok 19219 194: ok 19220 194: ok 19221 194: ok 19222 194: ok 19223 194: ok 19224 194: ok 19225 194: ok 19226 194: ok 19227 194: ok 19228 194: ok 19229 194: ok 19230 194: ok 19231 194: ok 19232 194: ok 19233 194: ok 19234 194: ok 19235 194: ok 19236 194: ok 19237 194: ok 19238 194: ok 19239 194: ok 19240 194: ok 19241 194: ok 19242 194: ok 19243 194: ok 19244 194: ok 19245 194: ok 19246 194: ok 19247 194: ok 19248 194: ok 19249 194: ok 19250 194: ok 19251 194: ok 19252 194: ok 19253 194: ok 19254 194: ok 19255 194: ok 19256 194: ok 19257 194: ok 19258 194: ok 19259 194: ok 19260 194: ok 19261 194: ok 19262 194: ok 19263 194: ok 19264 194: ok 19265 194: ok 19266 194: ok 19267 194: ok 19268 194: ok 19269 194: ok 19270 194: ok 19271 194: ok 19272 194: ok 19273 194: ok 19274 194: ok 19275 194: ok 19276 194: ok 19277 194: ok 19278 194: ok 19279 194: ok 19280 194: ok 19281 194: ok 19282 194: ok 19283 194: ok 19284 194: ok 19285 194: ok 19286 194: ok 19287 194: ok 19288 194: ok 19289 194: ok 19290 194: ok 19291 194: ok 19292 194: ok 19293 194: ok 19294 194: ok 19295 194: ok 19296 194: ok 19297 194: ok 19298 194: ok 19299 194: ok 19300 194: ok 19301 194: ok 19302 194: ok 19303 194: ok 19304 194: ok 19305 194: ok 19306 194: ok 19307 194: ok 19308 194: ok 19309 194: ok 19310 194: ok 19311 194: ok 19312 194: ok 19313 194: ok 19314 194: ok 19315 194: ok 19316 194: ok 19317 194: ok 19318 194: ok 19319 194: ok 19320 194: ok 19321 194: ok 19322 194: ok 19323 194: ok 19324 194: ok 19325 194: ok 19326 194: ok 19327 194: ok 19328 194: ok 19329 194: ok 19330 194: ok 19331 194: ok 19332 194: ok 19333 194: ok 19334 194: ok 19335 194: ok 19336 194: ok 19337 194: ok 19338 194: ok 19339 194: ok 19340 194: ok 19341 194: ok 19342 194: ok 19343 194: ok 19344 194: ok 19345 194: ok 19346 194: ok 19347 194: ok 19348 194: ok 19349 194: ok 19350 194: ok 19351 194: ok 19352 194: ok 19353 194: ok 19354 194: ok 19355 194: ok 19356 194: ok 19357 194: ok 19358 194: ok 19359 194: ok 19360 194: ok 19361 194: ok 19362 194: ok 19363 194: ok 19364 194: ok 19365 194: ok 19366 194: ok 19367 194: ok 19368 194: ok 19369 194: ok 19370 194: ok 19371 194: ok 19372 194: ok 19373 194: ok 19374 194: ok 19375 194: ok 19376 194: ok 19377 194: ok 19378 194: ok 19379 194: ok 19380 194: ok 19381 194: ok 19382 194: ok 19383 194: ok 19384 194: ok 19385 194: ok 19386 194: ok 19387 194: ok 19388 194: ok 19389 194: ok 19390 194: ok 19391 194: ok 19392 194: ok 19393 194: ok 19394 194: ok 19395 194: ok 19396 194: ok 19397 194: ok 19398 194: ok 19399 194: ok 19400 194: ok 19401 194: ok 19402 194: ok 19403 194: ok 19404 194: ok 19405 194: ok 19406 194: ok 19407 194: ok 19408 194: ok 19409 194: ok 19410 194: ok 19411 194: ok 19412 194: ok 19413 194: ok 19414 194: ok 19415 194: ok 19416 194: ok 19417 194: ok 19418 194: ok 19419 194: ok 19420 194: ok 19421 194: ok 19422 194: ok 19423 194: ok 19424 194: ok 19425 194: ok 19426 194: ok 19427 194: ok 19428 194: ok 19429 194: ok 19430 194: ok 19431 194: ok 19432 194: ok 19433 194: ok 19434 194: ok 19435 194: ok 19436 194: ok 19437 194: ok 19438 194: ok 19439 194: ok 19440 194: ok 19441 194: ok 19442 194: ok 19443 194: ok 19444 194: ok 19445 194: ok 19446 194: ok 19447 194: ok 19448 194: ok 19449 194: ok 19450 194: ok 19451 194: ok 19452 194: ok 19453 194: ok 19454 194: ok 19455 194: ok 19456 194: ok 19457 194: ok 19458 194: ok 19459 194: ok 19460 194: ok 19461 194: ok 19462 194: ok 19463 194: ok 19464 194: ok 19465 194: ok 19466 194: ok 19467 194: ok 19468 194: ok 19469 194: ok 19470 194: ok 19471 194: ok 19472 194: ok 19473 194: ok 19474 194: ok 19475 194: ok 19476 194: ok 19477 194: ok 19478 194: ok 19479 194: ok 19480 194: ok 19481 194: ok 19482 194: ok 19483 194: ok 19484 194: ok 19485 194: ok 19486 194: ok 19487 194: ok 19488 194: ok 19489 194: ok 19490 194: ok 19491 194: ok 19492 194: ok 19493 194: ok 19494 194: ok 19495 194: ok 19496 194: ok 19497 194: ok 19498 194: ok 19499 194: ok 19500 194: ok 19501 194: ok 19502 194: ok 19503 194: ok 19504 194: ok 19505 194: ok 19506 194: ok 19507 194: ok 19508 194: ok 19509 194: ok 19510 194: ok 19511 194: ok 19512 194: ok 19513 194: ok 19514 194: ok 19515 194: ok 19516 194: ok 19517 194: ok 19518 194: ok 19519 194: ok 19520 194: ok 19521 194: ok 19522 194: ok 19523 194: ok 19524 194: ok 19525 194: ok 19526 194: ok 19527 194: ok 19528 194: ok 19529 194: ok 19530 194: ok 19531 194: ok 19532 194: ok 19533 194: ok 19534 194: ok 19535 194: ok 19536 194: ok 19537 194: ok 19538 194: ok 19539 194: ok 19540 194: ok 19541 194: ok 19542 194: ok 19543 194: ok 19544 194: ok 19545 194: ok 19546 194: ok 19547 194: ok 19548 194: ok 19549 194: ok 19550 194: ok 19551 194: ok 19552 194: ok 19553 194: ok 19554 194: ok 19555 194: ok 19556 194: ok 19557 194: ok 19558 194: ok 19559 194: ok 19560 194: ok 19561 194: ok 19562 194: ok 19563 194: ok 19564 194: ok 19565 194: ok 19566 194: ok 19567 194: ok 19568 194: ok 19569 194: ok 19570 194: ok 19571 194: ok 19572 194: ok 19573 194: ok 19574 194: ok 19575 194: ok 19576 194: ok 19577 194: ok 19578 194: ok 19579 194: ok 19580 194: ok 19581 194: ok 19582 194: ok 19583 194: ok 19584 194: ok 19585 194: ok 19586 194: ok 19587 194: ok 19588 194: ok 19589 194: ok 19590 194: ok 19591 194: ok 19592 194: ok 19593 194: ok 19594 194: ok 19595 194: ok 19596 194: ok 19597 194: ok 19598 194: ok 19599 194: ok 19600 194: ok 19601 194: ok 19602 194: ok 19603 194: ok 19604 194: ok 19605 194: ok 19606 194: ok 19607 194: ok 19608 194: ok 19609 194: ok 19610 194: ok 19611 194: ok 19612 194: ok 19613 194: ok 19614 194: ok 19615 194: ok 19616 194: ok 19617 194: ok 19618 194: ok 19619 194: ok 19620 194: ok 19621 194: ok 19622 194: ok 19623 194: ok 19624 194: ok 19625 194: ok 19626 194: ok 19627 194: ok 19628 194: ok 19629 194: ok 19630 194: ok 19631 194: ok 19632 194: ok 19633 194: ok 19634 194: ok 19635 194: ok 19636 194: ok 19637 194: ok 19638 194: ok 19639 194: ok 19640 194: ok 19641 194: ok 19642 194: ok 19643 194: ok 19644 194: ok 19645 194: ok 19646 194: ok 19647 194: ok 19648 194: ok 19649 194: ok 19650 194: ok 19651 194: ok 19652 194: ok 19653 194: ok 19654 194: ok 19655 194: ok 19656 194: ok 19657 194: ok 19658 194: ok 19659 194: ok 19660 194: ok 19661 194: ok 19662 194: ok 19663 194: ok 19664 194: ok 19665 194: ok 19666 194: ok 19667 194: ok 19668 194: ok 19669 194: ok 19670 194: ok 19671 194: ok 19672 194: ok 19673 194: ok 19674 194: ok 19675 194: ok 19676 194: ok 19677 194: ok 19678 194: ok 19679 194: ok 19680 194: ok 19681 194: ok 19682 194: ok 19683 194: ok 19684 194: ok 19685 194: ok 19686 194: ok 19687 194: ok 19688 194: ok 19689 194: ok 19690 194: ok 19691 194: ok 19692 194: ok 19693 194: ok 19694 194: ok 19695 194: ok 19696 194: ok 19697 194: ok 19698 194: ok 19699 194: ok 19700 194: ok 19701 194: ok 19702 194: ok 19703 194: ok 19704 194: ok 19705 194: ok 19706 194: ok 19707 194: ok 19708 194: ok 19709 194: ok 19710 194: ok 19711 194: ok 19712 194: ok 19713 194: ok 19714 194: ok 19715 194: ok 19716 194: ok 19717 194: ok 19718 194: ok 19719 194: ok 19720 194: ok 19721 194: ok 19722 194: ok 19723 194: ok 19724 194: ok 19725 194: ok 19726 194: ok 19727 194: ok 19728 194: ok 19729 194: ok 19730 194: ok 19731 194: ok 19732 194: ok 19733 194: ok 19734 194: ok 19735 194: ok 19736 194: ok 19737 194: ok 19738 194: ok 19739 194: ok 19740 194: ok 19741 194: ok 19742 194: ok 19743 194: ok 19744 194: ok 19745 194: ok 19746 194: ok 19747 194: ok 19748 194: ok 19749 194: ok 19750 194: ok 19751 194: ok 19752 194: ok 19753 194: ok 19754 194: ok 19755 194: ok 19756 194: ok 19757 194: ok 19758 194: ok 19759 194: ok 19760 194: ok 19761 194: ok 19762 194: ok 19763 194: ok 19764 194: ok 19765 194: ok 19766 194: ok 19767 194: ok 19768 194: ok 19769 194: ok 19770 194: ok 19771 194: ok 19772 194: ok 19773 194: ok 19774 194: ok 19775 194: ok 19776 194: ok 19777 194: ok 19778 194: ok 19779 194: ok 19780 194: ok 19781 194: ok 19782 194: ok 19783 194: ok 19784 194: ok 19785 194: ok 19786 194: ok 19787 194: ok 19788 194: ok 19789 194: ok 19790 194: ok 19791 194: ok 19792 194: ok 19793 194: ok 19794 194: ok 19795 194: ok 19796 194: ok 19797 194: ok 19798 194: ok 19799 194: ok 19800 194: ok 19801 194: ok 19802 194: ok 19803 194: ok 19804 194: ok 19805 194: ok 19806 194: ok 19807 194: ok 19808 194: ok 19809 194: ok 19810 194: ok 19811 194: ok 19812 194: ok 19813 194: ok 19814 194: ok 19815 194: ok 19816 194: ok 19817 194: ok 19818 194: ok 19819 194: ok 19820 194: ok 19821 194: ok 19822 194: ok 19823 194: ok 19824 194: ok 19825 194: ok 19826 194: ok 19827 194: ok 19828 194: ok 19829 194: ok 19830 194: ok 19831 194: ok 19832 194: ok 19833 194: ok 19834 194: ok 19835 194: ok 19836 194: ok 19837 194: ok 19838 194: ok 19839 194: ok 19840 194: ok 19841 194: ok 19842 194: ok 19843 194: ok 19844 194: ok 19845 194: ok 19846 194: ok 19847 194: ok 19848 194: ok 19849 194: ok 19850 194: ok 19851 194: ok 19852 194: ok 19853 194: ok 19854 194: ok 19855 194: ok 19856 194: ok 19857 194: ok 19858 194: ok 19859 194: ok 19860 194: ok 19861 194: ok 19862 194: ok 19863 194: ok 19864 194: ok 19865 194: ok 19866 194: ok 19867 194: ok 19868 194: ok 19869 194: ok 19870 194: ok 19871 194: ok 19872 194: ok 19873 194: ok 19874 194: ok 19875 194: ok 19876 194: ok 19877 194: ok 19878 194: ok 19879 194: ok 19880 194: ok 19881 194: ok 19882 194: ok 19883 194: ok 19884 194: ok 19885 194: ok 19886 194: ok 19887 194: ok 19888 194: ok 19889 194: ok 19890 194: ok 19891 194: ok 19892 194: ok 19893 194: ok 19894 194: ok 19895 194: ok 19896 194: ok 19897 194: ok 19898 194: ok 19899 194: ok 19900 194: ok 19901 194: ok 19902 194: ok 19903 194: ok 19904 194: ok 19905 194: ok 19906 194: ok 19907 194: ok 19908 194: ok 19909 194: ok 19910 194: ok 19911 194: ok 19912 194: ok 19913 194: ok 19914 194: ok 19915 194: ok 19916 194: ok 19917 194: ok 19918 194: ok 19919 194: ok 19920 194: ok 19921 194: ok 19922 194: ok 19923 194: ok 19924 194: ok 19925 194: ok 19926 194: ok 19927 194: ok 19928 194: ok 19929 194: ok 19930 194: ok 19931 194: ok 19932 194: ok 19933 194: ok 19934 194: ok 19935 194: ok 19936 194: ok 19937 194: ok 19938 194: ok 19939 194: ok 19940 194: ok 19941 194: ok 19942 194: ok 19943 194: ok 19944 194: ok 19945 194: ok 19946 194: ok 19947 194: ok 19948 194: ok 19949 194: ok 19950 194: ok 19951 194: ok 19952 194: ok 19953 194: ok 19954 194: ok 19955 194: ok 19956 194: ok 19957 194: ok 19958 194: ok 19959 194: ok 19960 194: ok 19961 194: ok 19962 194: ok 19963 194: ok 19964 194: ok 19965 194: ok 19966 194: ok 19967 194: ok 19968 194: ok 19969 194: ok 19970 194: ok 19971 194: ok 19972 194: ok 19973 194: ok 19974 194: ok 19975 194: ok 19976 194: ok 19977 194: ok 19978 194: ok 19979 194: ok 19980 194: ok 19981 194: ok 19982 194: ok 19983 194: ok 19984 194: ok 19985 194: ok 19986 194: ok 19987 194: ok 19988 194: ok 19989 194: ok 19990 194: ok 19991 194: ok 19992 194: ok 19993 194: ok 19994 194: ok 19995 194: ok 19996 194: ok 19997 194: ok 19998 194: ok 19999 194: ok 20000 194: ok 20001 194: ok 20002 194: ok 20003 194: ok 20004 194: ok 20005 194: ok 20006 194: ok 20007 194: ok 20008 194: ok 20009 194: ok 20010 194: ok 20011 194: ok 20012 194: ok 20013 194: ok 20014 194: ok 20015 194: ok 20016 194: ok 20017 194: ok 20018 194: ok 20019 194: ok 20020 194: ok 20021 194: ok 20022 194: ok 20023 194: ok 20024 194: ok 20025 194: ok 20026 194: ok 20027 194: ok 20028 194: ok 20029 194: ok 20030 194: ok 20031 194: ok 20032 194: ok 20033 194: ok 20034 194: ok 20035 194: ok 20036 194: ok 20037 194: ok 20038 194: ok 20039 194: ok 20040 194: ok 20041 194: ok 20042 194: ok 20043 194: ok 20044 194: ok 20045 194: ok 20046 194: ok 20047 194: ok 20048 194: ok 20049 194: ok 20050 194: ok 20051 194: ok 20052 194: ok 20053 194: ok 20054 194: ok 20055 194: ok 20056 194: ok 20057 194: ok 20058 194: ok 20059 194: ok 20060 194: ok 20061 194: ok 20062 194: ok 20063 194: ok 20064 194: ok 20065 194: ok 20066 194: ok 20067 194: ok 20068 194: ok 20069 194: ok 20070 194: ok 20071 194: ok 20072 194: ok 20073 194: ok 20074 194: ok 20075 194: ok 20076 194: ok 20077 194: ok 20078 194: ok 20079 194: ok 20080 194: ok 20081 194: ok 20082 194: ok 20083 194: ok 20084 194: ok 20085 194: ok 20086 194: ok 20087 194: ok 20088 194: ok 20089 194: ok 20090 194: ok 20091 194: ok 20092 194: ok 20093 194: ok 20094 194: ok 20095 194: ok 20096 194: ok 20097 194: ok 20098 194: ok 20099 194: ok 20100 194: ok 20101 194: ok 20102 194: ok 20103 194: ok 20104 194: ok 20105 194: ok 20106 194: ok 20107 194: ok 20108 194: ok 20109 194: ok 20110 194: ok 20111 194: ok 20112 194: ok 20113 194: ok 20114 194: ok 20115 194: ok 20116 194: ok 20117 194: ok 20118 194: ok 20119 194: ok 20120 194: ok 20121 194: ok 20122 194: ok 20123 194: ok 20124 194: ok 20125 194: ok 20126 194: ok 20127 194: ok 20128 194: ok 20129 194: ok 20130 194: ok 20131 194: ok 20132 194: ok 20133 194: ok 20134 194: ok 20135 194: ok 20136 194: ok 20137 194: ok 20138 194: ok 20139 194: ok 20140 194: ok 20141 194: ok 20142 194: ok 20143 194: ok 20144 194: ok 20145 194: ok 20146 194: ok 20147 194: ok 20148 194: ok 20149 194: ok 20150 194: ok 20151 194: ok 20152 194: ok 20153 194: ok 20154 194: ok 20155 194: ok 20156 194: ok 20157 194: ok 20158 194: ok 20159 194: ok 20160 194: ok 20161 194: ok 20162 194: ok 20163 194: ok 20164 194: ok 20165 194: ok 20166 194: ok 20167 194: ok 20168 194: ok 20169 194: ok 20170 194: ok 20171 194: ok 20172 194: ok 20173 194: ok 20174 194: ok 20175 194: ok 20176 194: ok 20177 194: ok 20178 194: ok 20179 194: ok 20180 194: ok 20181 194: ok 20182 194: ok 20183 194: ok 20184 194: ok 20185 194: ok 20186 194: ok 20187 194: ok 20188 194: ok 20189 194: ok 20190 194: ok 20191 194: ok 20192 194: ok 20193 194: ok 20194 194: ok 20195 194: ok 20196 194: ok 20197 194: ok 20198 194: ok 20199 194: ok 20200 194: ok 20201 194: ok 20202 194: ok 20203 194: ok 20204 194: ok 20205 194: ok 20206 194: ok 20207 194: ok 20208 194: ok 20209 194: ok 20210 194: ok 20211 194: ok 20212 194: ok 20213 194: ok 20214 194: ok 20215 194: ok 20216 194: ok 20217 194: ok 20218 194: ok 20219 194: ok 20220 194: ok 20221 194: ok 20222 194: ok 20223 194: ok 20224 194: ok 20225 194: ok 20226 194: ok 20227 194: ok 20228 194: ok 20229 194: ok 20230 194: ok 20231 194: ok 20232 194: ok 20233 194: ok 20234 194: ok 20235 194: ok 20236 194: ok 20237 194: ok 20238 194: ok 20239 194: ok 20240 194: ok 20241 194: ok 20242 194: ok 20243 194: ok 20244 194: ok 20245 194: ok 20246 194: ok 20247 194: ok 20248 194: ok 20249 194: ok 20250 194: ok 20251 194: ok 20252 194: ok 20253 194: ok 20254 194: ok 20255 194: ok 20256 194: ok 20257 194: ok 20258 194: ok 20259 194: ok 20260 194: ok 20261 194: ok 20262 194: ok 20263 194: ok 20264 194: ok 20265 194: ok 20266 194: ok 20267 194: ok 20268 194: ok 20269 194: ok 20270 194: ok 20271 194: ok 20272 194: ok 20273 194: ok 20274 194: ok 20275 194: ok 20276 194: ok 20277 194: ok 20278 194: ok 20279 194: ok 20280 194: ok 20281 194: ok 20282 194: ok 20283 194: ok 20284 194: ok 20285 194: ok 20286 194: ok 20287 194: ok 20288 194: ok 20289 194: ok 20290 194: ok 20291 194: ok 20292 194: ok 20293 194: ok 20294 194: ok 20295 194: ok 20296 194: ok 20297 194: ok 20298 194: ok 20299 194: ok 20300 194: ok 20301 194: ok 20302 194: ok 20303 194: ok 20304 194: ok 20305 194: ok 20306 194: ok 20307 194: ok 20308 194: ok 20309 194: ok 20310 194: ok 20311 194: ok 20312 194: ok 20313 194: ok 20314 194: ok 20315 194: ok 20316 194: ok 20317 194: ok 20318 194: ok 20319 194: ok 20320 194: ok 20321 194: ok 20322 194: ok 20323 194: ok 20324 194: ok 20325 194: ok 20326 194: ok 20327 194: ok 20328 194: ok 20329 194: ok 20330 194: ok 20331 194: ok 20332 194: ok 20333 194: ok 20334 194: ok 20335 194: ok 20336 194: ok 20337 194: ok 20338 194: ok 20339 194: ok 20340 194: ok 20341 194: ok 20342 194: ok 20343 194: ok 20344 194: ok 20345 194: ok 20346 194: ok 20347 194: ok 20348 194: ok 20349 194: ok 20350 194: ok 20351 194: ok 20352 194: ok 20353 194: ok 20354 194: ok 20355 194: ok 20356 194: ok 20357 194: ok 20358 194: ok 20359 194: ok 20360 194: ok 20361 194: ok 20362 194: ok 20363 194: ok 20364 194: ok 20365 194: ok 20366 194: ok 20367 194: ok 20368 194: ok 20369 194: ok 20370 194: ok 20371 194: ok 20372 194: ok 20373 194: ok 20374 194: ok 20375 194: ok 20376 194: ok 20377 194: ok 20378 194: ok 20379 194: ok 20380 194: ok 20381 194: ok 20382 194: ok 20383 194: ok 20384 194: ok 20385 194: ok 20386 194: ok 20387 194: ok 20388 194: ok 20389 194: ok 20390 194: ok 20391 194: ok 20392 194: ok 20393 194: ok 20394 194: ok 20395 194: ok 20396 194: ok 20397 194: ok 20398 194: ok 20399 194: ok 20400 194: ok 20401 194: ok 20402 194: ok 20403 194: ok 20404 194: ok 20405 194: ok 20406 194: ok 20407 194: ok 20408 194: ok 20409 194: ok 20410 194: ok 20411 194: ok 20412 194: ok 20413 194: ok 20414 194: ok 20415 194: ok 20416 194: ok 20417 194: ok 20418 194: ok 20419 194: ok 20420 194: ok 20421 194: ok 20422 194: ok 20423 194: ok 20424 194: ok 20425 194: ok 20426 194: ok 20427 194: ok 20428 194: ok 20429 194: ok 20430 194: ok 20431 194: ok 20432 194: ok 20433 194: ok 20434 194: ok 20435 194: ok 20436 194: ok 20437 194: ok 20438 194: ok 20439 194: ok 20440 194: ok 20441 194: ok 20442 194: ok 20443 194: ok 20444 194: ok 20445 194: ok 20446 194: ok 20447 194: ok 20448 194: ok 20449 194: ok 20450 194: ok 20451 194: ok 20452 194: ok 20453 194: ok 20454 194: ok 20455 194: ok 20456 194: ok 20457 194: ok 20458 194: ok 20459 194: ok 20460 194: ok 20461 194: ok 20462 194: ok 20463 194: ok 20464 194: ok 20465 194: ok 20466 194: ok 20467 194: ok 20468 194: ok 20469 194: ok 20470 194: ok 20471 194: ok 20472 194: ok 20473 194: ok 20474 194: ok 20475 194: ok 20476 194: ok 20477 194: ok 20478 194: ok 20479 194: ok 20480 194: ok 20481 194: ok 20482 194: ok 20483 194: ok 20484 194: ok 20485 194: ok 20486 194: ok 20487 194: ok 20488 194: ok 20489 194: ok 20490 194: ok 20491 194: ok 20492 194: ok 20493 194: ok 20494 194: ok 20495 194: ok 20496 194: ok 20497 194: ok 20498 194: ok 20499 194: ok 20500 194: ok 20501 194: ok 20502 194: ok 20503 194: ok 20504 194: ok 20505 194: ok 20506 194: ok 20507 194: ok 20508 194: ok 20509 194: ok 20510 194: ok 20511 194: ok 20512 194: ok 20513 194: ok 20514 194: ok 20515 194: ok 20516 194: ok 20517 194: ok 20518 194: ok 20519 194: ok 20520 194: ok 20521 194: ok 20522 194: ok 20523 194: ok 20524 194: ok 20525 194: ok 20526 194: ok 20527 194: ok 20528 194: ok 20529 194: ok 20530 194: ok 20531 194: ok 20532 194: ok 20533 194: ok 20534 194: ok 20535 194: ok 20536 194: ok 20537 194: ok 20538 194: ok 20539 194: ok 20540 194: ok 20541 194: ok 20542 194: ok 20543 194: ok 20544 194: ok 20545 194: ok 20546 194: ok 20547 194: ok 20548 194: ok 20549 194: ok 20550 194: ok 20551 194: ok 20552 194: ok 20553 194: ok 20554 194: ok 20555 194: ok 20556 194: ok 20557 194: ok 20558 194: ok 20559 194: ok 20560 194: ok 20561 194: ok 20562 194: ok 20563 194: ok 20564 194: ok 20565 194: ok 20566 194: ok 20567 194: ok 20568 194: ok 20569 194: ok 20570 194: ok 20571 194: ok 20572 194: ok 20573 194: ok 20574 194: ok 20575 194: ok 20576 194: ok 20577 194: ok 20578 194: ok 20579 194: ok 20580 194: ok 20581 194: ok 20582 194: ok 20583 194: ok 20584 194: ok 20585 194: ok 20586 194: ok 20587 194: ok 20588 194: ok 20589 194: ok 20590 194: ok 20591 194: ok 20592 194: ok 20593 194: ok 20594 194: ok 20595 194: ok 20596 194: ok 20597 194: ok 20598 194: ok 20599 194: ok 20600 194: ok 20601 194: ok 20602 194: ok 20603 194: ok 20604 194: ok 20605 194: ok 20606 194: ok 20607 194: ok 20608 194: ok 20609 194: ok 20610 194: ok 20611 194: ok 20612 194: ok 20613 194: ok 20614 194: ok 20615 194: ok 20616 194: ok 20617 194: ok 20618 194: ok 20619 194: ok 20620 194: ok 20621 194: ok 20622 194: ok 20623 194: ok 20624 194: ok 20625 194: ok 20626 194: ok 20627 194: ok 20628 194: ok 20629 194: ok 20630 194: ok 20631 194: ok 20632 194: ok 20633 194: ok 20634 194: ok 20635 194: ok 20636 194: ok 20637 194: ok 20638 194: ok 20639 194: ok 20640 194: ok 20641 194: ok 20642 194: ok 20643 194: ok 20644 194: ok 20645 194: ok 20646 194: ok 20647 194: ok 20648 194: ok 20649 194: ok 20650 194: ok 20651 194: ok 20652 194: ok 20653 194: ok 20654 194: ok 20655 194: ok 20656 194: ok 20657 194: ok 20658 194: ok 20659 194: ok 20660 194: ok 20661 194: ok 20662 194: ok 20663 194: ok 20664 194: ok 20665 194: ok 20666 194: ok 20667 194: ok 20668 194: ok 20669 194: ok 20670 194: ok 20671 194: ok 20672 194: ok 20673 194: ok 20674 194: ok 20675 194: ok 20676 194: ok 20677 194: ok 20678 194: ok 20679 194: ok 20680 194: ok 20681 194: ok 20682 194: ok 20683 194: ok 20684 194: ok 20685 194: ok 20686 194: ok 20687 194: ok 20688 194: ok 20689 194: ok 20690 194: ok 20691 194: ok 20692 194: ok 20693 194: ok 20694 194: ok 20695 194: ok 20696 194: ok 20697 194: ok 20698 194: ok 20699 194: ok 20700 194: ok 20701 194: ok 20702 194: ok 20703 194: ok 20704 194: ok 20705 194: ok 20706 194: ok 20707 194: ok 20708 194: ok 20709 194: ok 20710 194: ok 20711 194: ok 20712 194: ok 20713 194: ok 20714 194: ok 20715 194: ok 20716 194: ok 20717 194: ok 20718 194: ok 20719 194: ok 20720 194: ok 20721 194: ok 20722 194: ok 20723 194: ok 20724 194: ok 20725 194: ok 20726 194: ok 20727 194: ok 20728 194: ok 20729 194: ok 20730 194: ok 20731 194: ok 20732 194: ok 20733 194: ok 20734 194: ok 20735 194: ok 20736 194: ok 20737 194: ok 20738 194: ok 20739 194: ok 20740 194: ok 20741 194: ok 20742 194: ok 20743 194: ok 20744 194: ok 20745 194: ok 20746 194: ok 20747 194: ok 20748 194: ok 20749 194: ok 20750 194: ok 20751 194: ok 20752 194: ok 20753 194: ok 20754 194: ok 20755 194: ok 20756 194: ok 20757 194: ok 20758 194: ok 20759 194: ok 20760 194: ok 20761 194: ok 20762 194: ok 20763 194: ok 20764 194: ok 20765 194: ok 20766 194: ok 20767 194: ok 20768 194: ok 20769 194: ok 20770 194: ok 20771 194: ok 20772 194: ok 20773 194: ok 20774 194: ok 20775 194: ok 20776 194: ok 20777 194: ok 20778 194: ok 20779 194: ok 20780 194: ok 20781 194: ok 20782 194: ok 20783 194: ok 20784 194: ok 20785 194: ok 20786 194: ok 20787 194: ok 20788 194: ok 20789 194: ok 20790 194: ok 20791 194: ok 20792 194: ok 20793 194: ok 20794 194: ok 20795 194: ok 20796 194: ok 20797 194: ok 20798 194: ok 20799 194: ok 20800 194: ok 20801 194: ok 20802 194: ok 20803 194: ok 20804 194: ok 20805 194: ok 20806 194: ok 20807 194: ok 20808 194: ok 20809 194: ok 20810 194: ok 20811 194: ok 20812 194: ok 20813 194: ok 20814 194: ok 20815 194: ok 20816 194: ok 20817 194: ok 20818 194: ok 20819 194: ok 20820 194: ok 20821 194: ok 20822 194: ok 20823 194: ok 20824 194: ok 20825 194: ok 20826 194: ok 20827 194: ok 20828 194: ok 20829 194: ok 20830 194: ok 20831 194: ok 20832 194: ok 20833 194: ok 20834 194: ok 20835 194: ok 20836 194: ok 20837 194: ok 20838 194: ok 20839 194: ok 20840 194: ok 20841 194: ok 20842 194: ok 20843 194: ok 20844 194: ok 20845 194: ok 20846 194: ok 20847 194: ok 20848 194: ok 20849 194: ok 20850 194: ok 20851 194: ok 20852 194: ok 20853 194: ok 20854 194: ok 20855 194: ok 20856 194: ok 20857 194: ok 20858 194: ok 20859 194: ok 20860 194: ok 20861 194: ok 20862 194: ok 20863 194: ok 20864 194: ok 20865 194: ok 20866 194: ok 20867 194: ok 20868 194: ok 20869 194: ok 20870 194: ok 20871 194: ok 20872 194: ok 20873 194: ok 20874 194: ok 20875 194: ok 20876 194: ok 20877 194: ok 20878 194: ok 20879 194: ok 20880 194: ok 20881 194: ok 20882 194: ok 20883 194: ok 20884 194: ok 20885 194: ok 20886 194: ok 20887 194: ok 20888 194: ok 20889 194: ok 20890 194: ok 20891 194: ok 20892 194: ok 20893 194: ok 20894 194: ok 20895 194: ok 20896 194: ok 20897 194: ok 20898 194: ok 20899 194: ok 20900 194: ok 20901 194: ok 20902 194: ok 20903 194: ok 20904 194: ok 20905 194: ok 20906 194: ok 20907 194: ok 20908 194: ok 20909 194: ok 20910 194: ok 20911 194: ok 20912 194: ok 20913 194: ok 20914 194: ok 20915 194: ok 20916 194: ok 20917 194: ok 20918 194: ok 20919 194: ok 20920 194: ok 20921 194: ok 20922 194: ok 20923 194: ok 20924 194: ok 20925 194: ok 20926 194: ok 20927 194: ok 20928 194: ok 20929 194: ok 20930 194: ok 20931 194: ok 20932 194: ok 20933 194: ok 20934 194: ok 20935 194: ok 20936 194: ok 20937 194: ok 20938 194: ok 20939 194: ok 20940 194: ok 20941 194: ok 20942 194: ok 20943 194: ok 20944 194: ok 20945 194: ok 20946 194: ok 20947 194: ok 20948 194: ok 20949 194: ok 20950 194: ok 20951 194: ok 20952 194: ok 20953 194: ok 20954 194: ok 20955 194: ok 20956 194: ok 20957 194: ok 20958 194: ok 20959 194: ok 20960 194: ok 20961 194: ok 20962 194: ok 20963 194: ok 20964 194: ok 20965 194: ok 20966 194: ok 20967 194: ok 20968 194: ok 20969 194: ok 20970 194: ok 20971 194: ok 20972 194: ok 20973 194: ok 20974 194: ok 20975 194: ok 20976 194: ok 20977 194: ok 20978 194: ok 20979 194: ok 20980 194: ok 20981 194: ok 20982 194: ok 20983 194: ok 20984 194: ok 20985 194: ok 20986 194: ok 20987 194: ok 20988 194: ok 20989 194: ok 20990 194: ok 20991 194: ok 20992 194: ok 20993 194: ok 20994 194: ok 20995 194: ok 20996 194: ok 20997 194: ok 20998 194: ok 20999 194: ok 21000 194: ok 21001 194: ok 21002 194: ok 21003 194: ok 21004 194: ok 21005 194: ok 21006 194: ok 21007 194: ok 21008 194: ok 21009 194: ok 21010 194: ok 21011 194: ok 21012 194: ok 21013 194: ok 21014 194: ok 21015 194: ok 21016 194: ok 21017 194: ok 21018 194: ok 21019 194: ok 21020 194: ok 21021 194: ok 21022 194: ok 21023 194: ok 21024 194: ok 21025 194: ok 21026 194: ok 21027 194: ok 21028 194: ok 21029 194: ok 21030 194: ok 21031 194: ok 21032 194: ok 21033 194: ok 21034 194: ok 21035 194: ok 21036 194: ok 21037 194: ok 21038 194: ok 21039 194: ok 21040 194: ok 21041 194: ok 21042 194: ok 21043 194: ok 21044 194: ok 21045 194: ok 21046 194: ok 21047 194: ok 21048 194: ok 21049 194: ok 21050 194: ok 21051 194: ok 21052 194: ok 21053 194: ok 21054 194: ok 21055 194: ok 21056 194: ok 21057 194: ok 21058 194: ok 21059 194: ok 21060 194: ok 21061 194: ok 21062 194: ok 21063 194: ok 21064 194: ok 21065 194: ok 21066 194: ok 21067 194: ok 21068 194: ok 21069 194: ok 21070 194: ok 21071 194: ok 21072 194: ok 21073 194: ok 21074 194: ok 21075 194: ok 21076 194: ok 21077 194: ok 21078 194: ok 21079 194: ok 21080 194: ok 21081 194: ok 21082 194: ok 21083 194: ok 21084 194: ok 21085 194: ok 21086 194: ok 21087 194: ok 21088 194: ok 21089 194: ok 21090 194: ok 21091 194: ok 21092 194: ok 21093 194: ok 21094 194: ok 21095 194: ok 21096 194: ok 21097 194: ok 21098 194: ok 21099 194: ok 21100 194: ok 21101 194: ok 21102 194: ok 21103 194: ok 21104 194: ok 21105 194: ok 21106 194: ok 21107 194: ok 21108 194: ok 21109 194: ok 21110 194: ok 21111 194: ok 21112 194: ok 21113 194: ok 21114 194: ok 21115 194: ok 21116 194: ok 21117 194: ok 21118 194: ok 21119 194: ok 21120 194: ok 21121 194: ok 21122 194: ok 21123 194: ok 21124 194: ok 21125 194: ok 21126 194: ok 21127 194: ok 21128 194: ok 21129 194: ok 21130 194: ok 21131 194: ok 21132 194: ok 21133 194: ok 21134 194: ok 21135 194: ok 21136 194: ok 21137 194: ok 21138 194: ok 21139 194: ok 21140 194: ok 21141 194: ok 21142 194: ok 21143 194: ok 21144 194: ok 21145 194: ok 21146 194: ok 21147 194: ok 21148 194: ok 21149 194: ok 21150 194: ok 21151 194: ok 21152 194: ok 21153 194: ok 21154 194: ok 21155 194: ok 21156 194: ok 21157 194: ok 21158 194: ok 21159 194: ok 21160 194: ok 21161 194: ok 21162 194: ok 21163 194: ok 21164 194: ok 21165 194: ok 21166 194: ok 21167 194: ok 21168 194: ok 21169 194: ok 21170 194: ok 21171 194: ok 21172 194: ok 21173 194: ok 21174 194: ok 21175 194: ok 21176 194: ok 21177 194: ok 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ok 21321 194: ok 21322 194: ok 21323 194: ok 21324 194: ok 21325 194: ok 21326 194: ok 21327 194: ok 21328 194: ok 21329 194: ok 21330 194: ok 21331 194: ok 21332 194: ok 21333 194: ok 21334 194: ok 21335 194: ok 21336 194: ok 21337 194: ok 21338 194: ok 21339 194: ok 21340 194: ok 21341 194: ok 21342 194: ok 21343 194: ok 21344 194: ok 21345 194: ok 21346 194: ok 21347 194: ok 21348 194: ok 21349 194: ok 21350 194: ok 21351 194: ok 21352 194: ok 21353 194: ok 21354 194: ok 21355 194: ok 21356 194: ok 21357 194: ok 21358 194: ok 21359 194: ok 21360 194: ok 21361 194: ok 21362 194: ok 21363 194: ok 21364 194: ok 21365 194: ok 21366 194: ok 21367 194: ok 21368 194: ok 21369 194: ok 21370 194: ok 21371 194: ok 21372 194: ok 21373 194: ok 21374 194: ok 21375 194: ok 21376 194: ok 21377 194: ok 21378 194: ok 21379 194: ok 21380 194: ok 21381 194: ok 21382 194: ok 21383 194: ok 21384 194: ok 21385 194: ok 21386 194: ok 21387 194: ok 21388 194: ok 21389 194: ok 21390 194: ok 21391 194: ok 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ok 21535 194: ok 21536 194: ok 21537 194: ok 21538 194: ok 21539 194: ok 21540 194: ok 21541 194: ok 21542 194: ok 21543 194: ok 21544 194: ok 21545 194: ok 21546 194: ok 21547 194: ok 21548 194: ok 21549 194: ok 21550 194: ok 21551 194: ok 21552 194: ok 21553 194: ok 21554 194: ok 21555 194: ok 21556 194: ok 21557 194: ok 21558 194: ok 21559 194: ok 21560 194: ok 21561 194: ok 21562 194: ok 21563 194: ok 21564 194: ok 21565 194: ok 21566 194: ok 21567 194: ok 21568 194: ok 21569 194: ok 21570 194: ok 21571 194: ok 21572 194: ok 21573 194: ok 21574 194: ok 21575 194: ok 21576 194: ok 21577 194: ok 21578 194: ok 21579 194: ok 21580 194: ok 21581 194: ok 21582 194: ok 21583 194: ok 21584 194: ok 21585 194: ok 21586 194: ok 21587 194: ok 21588 194: ok 21589 194: ok 21590 194: ok 21591 194: ok 21592 194: ok 21593 194: ok 21594 194: ok 21595 194: ok 21596 194: ok 21597 194: ok 21598 194: ok 21599 194: ok 21600 194: ok 21601 194: ok 21602 194: ok 21603 194: ok 21604 194: ok 21605 194: ok 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ok 21749 194: ok 21750 194: ok 21751 194: ok 21752 194: ok 21753 194: ok 21754 194: ok 21755 194: ok 21756 194: ok 21757 194: ok 21758 194: ok 21759 194: ok 21760 194: ok 21761 194: ok 21762 194: ok 21763 194: ok 21764 194: ok 21765 194: ok 21766 194: ok 21767 194: ok 21768 194: ok 21769 194: ok 21770 194: ok 21771 194: ok 21772 194: ok 21773 194: ok 21774 194: ok 21775 194: ok 21776 194: ok 21777 194: ok 21778 194: ok 21779 194: ok 21780 194: ok 21781 194: ok 21782 194: ok 21783 194: ok 21784 194: ok 21785 194: ok 21786 194: ok 21787 194: ok 21788 194: ok 21789 194: ok 21790 194: ok 21791 194: ok 21792 194: ok 21793 194: ok 21794 194: ok 21795 194: ok 21796 194: ok 21797 194: ok 21798 194: ok 21799 194: ok 21800 194: ok 21801 194: ok 21802 194: ok 21803 194: ok 21804 194: ok 21805 194: ok 21806 194: ok 21807 194: ok 21808 194: ok 21809 194: ok 21810 194: ok 21811 194: ok 21812 194: ok 21813 194: ok 21814 194: ok 21815 194: ok 21816 194: ok 21817 194: ok 21818 194: ok 21819 194: ok 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ok 21963 194: ok 21964 194: ok 21965 194: ok 21966 194: ok 21967 194: ok 21968 194: ok 21969 194: ok 21970 194: ok 21971 194: ok 21972 194: ok 21973 194: ok 21974 194: ok 21975 194: ok 21976 194: ok 21977 194: ok 21978 194: ok 21979 194: ok 21980 194: ok 21981 194: ok 21982 194: ok 21983 194: ok 21984 194: ok 21985 194: ok 21986 194: ok 21987 194: ok 21988 194: ok 21989 194: ok 21990 194: ok 21991 194: ok 21992 194: ok 21993 194: ok 21994 194: ok 21995 194: ok 21996 194: ok 21997 194: ok 21998 194: ok 21999 194: ok 22000 194: ok 22001 194: ok 22002 194: ok 22003 194: ok 22004 194: ok 22005 194: ok 22006 194: ok 22007 194: ok 22008 194: ok 22009 194: ok 22010 194: ok 22011 194: ok 22012 194: ok 22013 194: ok 22014 194: ok 22015 194: ok 22016 194: ok 22017 194: ok 22018 194: ok 22019 194: ok 22020 194: ok 22021 194: ok 22022 194: ok 22023 194: ok 22024 194: ok 22025 194: ok 22026 194: ok 22027 194: ok 22028 194: ok 22029 194: ok 22030 194: ok 22031 194: ok 22032 194: ok 22033 194: ok 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ok 22177 194: ok 22178 194: ok 22179 194: ok 22180 194: ok 22181 194: ok 22182 194: ok 22183 194: ok 22184 194: ok 22185 194: ok 22186 194: ok 22187 194: ok 22188 194: ok 22189 194: ok 22190 194: ok 22191 194: ok 22192 194: ok 22193 194: ok 22194 194: ok 22195 194: ok 22196 194: ok 22197 194: ok 22198 194: ok 22199 194: ok 22200 194: ok 22201 194: ok 22202 194: ok 22203 194: ok 22204 194: ok 22205 194: ok 22206 194: ok 22207 194: ok 22208 194: ok 22209 194: ok 22210 194: ok 22211 194: ok 22212 194: ok 22213 194: ok 22214 194: ok 22215 194: ok 22216 194: ok 22217 194: ok 22218 194: ok 22219 194: ok 22220 194: ok 22221 194: ok 22222 194: ok 22223 194: ok 22224 194: ok 22225 194: ok 22226 194: ok 22227 194: ok 22228 194: ok 22229 194: ok 22230 194: ok 22231 194: ok 22232 194: ok 22233 194: ok 22234 194: ok 22235 194: ok 22236 194: ok 22237 194: ok 22238 194: ok 22239 194: ok 22240 194: ok 22241 194: ok 22242 194: ok 22243 194: ok 22244 194: ok 22245 194: ok 22246 194: ok 22247 194: ok 22248 194: ok 22249 194: ok 22250 194: ok 22251 194: ok 22252 194: ok 22253 194: ok 22254 194: ok 22255 194: ok 22256 194: ok 22257 194: ok 22258 194: ok 22259 194: ok 22260 194: ok 22261 194: ok 22262 194: ok 22263 194: ok 22264 194: ok 22265 194: ok 22266 194: ok 22267 194: ok 22268 194: ok 22269 194: ok 22270 194: ok 22271 194: ok 22272 194: ok 22273 194: ok 22274 194: ok 22275 194: ok 22276 194: ok 22277 194: ok 22278 194: ok 22279 194: ok 22280 194: ok 22281 194: ok 22282 194: ok 22283 194: ok 22284 194: ok 22285 194: ok 22286 194: ok 22287 194: ok 22288 194: ok 22289 194: ok 22290 194: ok 22291 194: ok 22292 194: ok 22293 194: ok 22294 194: ok 22295 194: ok 22296 194: ok 22297 194: ok 22298 194: ok 22299 194: ok 22300 194: ok 22301 194: ok 22302 194: ok 22303 194: ok 22304 194: ok 22305 194: ok 22306 194: ok 22307 194: ok 22308 194: ok 22309 194: ok 22310 194: ok 22311 194: ok 22312 194: ok 22313 194: ok 22314 194: ok 22315 194: ok 22316 194: ok 22317 194: ok 22318 194: ok 22319 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ok 22391 194: ok 22392 194: ok 22393 194: ok 22394 194: ok 22395 194: ok 22396 194: ok 22397 194: ok 22398 194: ok 22399 194: ok 22400 194: ok 22401 194: ok 22402 194: ok 22403 194: ok 22404 194: ok 22405 194: ok 22406 194: ok 22407 194: ok 22408 194: ok 22409 194: ok 22410 194: ok 22411 194: ok 22412 194: ok 22413 194: ok 22414 194: ok 22415 194: ok 22416 194: ok 22417 194: ok 22418 194: ok 22419 194: ok 22420 194: ok 22421 194: ok 22422 194: ok 22423 194: ok 22424 194: ok 22425 194: ok 22426 194: ok 22427 194: ok 22428 194: ok 22429 194: ok 22430 194: ok 22431 194: ok 22432 194: ok 22433 194: ok 22434 194: ok 22435 194: ok 22436 194: ok 22437 194: ok 22438 194: ok 22439 194: ok 22440 194: ok 22441 194: ok 22442 194: ok 22443 194: ok 22444 194: ok 22445 194: ok 22446 194: ok 22447 194: ok 22448 194: ok 22449 194: ok 22450 194: ok 22451 194: ok 22452 194: ok 22453 194: ok 22454 194: ok 22455 194: ok 22456 194: ok 22457 194: ok 22458 194: ok 22459 194: ok 22460 194: ok 22461 194: ok 22462 194: ok 22463 194: ok 22464 194: ok 22465 194: ok 22466 194: ok 22467 194: ok 22468 194: ok 22469 194: ok 22470 194: ok 22471 194: ok 22472 194: ok 22473 194: ok 22474 194: ok 22475 194: ok 22476 194: ok 22477 194: ok 22478 194: ok 22479 194: ok 22480 194: ok 22481 194: ok 22482 194: ok 22483 194: ok 22484 194: ok 22485 194: ok 22486 194: ok 22487 194: ok 22488 194: ok 22489 194: ok 22490 194: ok 22491 194: ok 22492 194: ok 22493 194: ok 22494 194: ok 22495 194: ok 22496 194: ok 22497 194: ok 22498 194: ok 22499 194: ok 22500 194: ok 22501 194: ok 22502 194: ok 22503 194: ok 22504 194: ok 22505 194: ok 22506 194: ok 22507 194: ok 22508 194: ok 22509 194: ok 22510 194: ok 22511 194: ok 22512 194: ok 22513 194: ok 22514 194: ok 22515 194: ok 22516 194: ok 22517 194: ok 22518 194: ok 22519 194: ok 22520 194: ok 22521 194: ok 22522 194: ok 22523 194: ok 22524 194: ok 22525 194: ok 22526 194: ok 22527 194: ok 22528 194: ok 22529 194: ok 22530 194: ok 22531 194: ok 22532 194: ok 22533 194: ok 22534 194: ok 22535 194: ok 22536 194: ok 22537 194: ok 22538 194: ok 22539 194: ok 22540 194: ok 22541 194: ok 22542 194: ok 22543 194: ok 22544 194: ok 22545 194: ok 22546 194: ok 22547 194: ok 22548 194: ok 22549 194: ok 22550 194: ok 22551 194: ok 22552 194: ok 22553 194: ok 22554 194: ok 22555 194: ok 22556 194: ok 22557 194: ok 22558 194: ok 22559 194: ok 22560 194: ok 22561 194: ok 22562 194: ok 22563 194: ok 22564 194: ok 22565 194: ok 22566 194: ok 22567 194: ok 22568 194: ok 22569 194: ok 22570 194: ok 22571 194: ok 22572 194: ok 22573 194: ok 22574 194: ok 22575 194: ok 22576 194: ok 22577 194: ok 22578 194: ok 22579 194: ok 22580 194: ok 22581 194: ok 22582 194: ok 22583 194: ok 22584 194: ok 22585 194: ok 22586 194: ok 22587 194: ok 22588 194: ok 22589 194: ok 22590 194: ok 22591 194: ok 22592 194: ok 22593 194: ok 22594 194: ok 22595 194: ok 22596 194: ok 22597 194: ok 22598 194: ok 22599 194: ok 22600 194: ok 22601 194: ok 22602 194: ok 22603 194: ok 22604 194: ok 22605 194: ok 22606 194: ok 22607 194: ok 22608 194: ok 22609 194: ok 22610 194: ok 22611 194: ok 22612 194: ok 22613 194: ok 22614 194: ok 22615 194: ok 22616 194: ok 22617 194: ok 22618 194: ok 22619 194: ok 22620 194: ok 22621 194: ok 22622 194: ok 22623 194: ok 22624 194: ok 22625 194: ok 22626 194: ok 22627 194: ok 22628 194: ok 22629 194: ok 22630 194: ok 22631 194: ok 22632 194: ok 22633 194: ok 22634 194: ok 22635 194: ok 22636 194: ok 22637 194: ok 22638 194: ok 22639 194: ok 22640 194: ok 22641 194: ok 22642 194: ok 22643 194: ok 22644 194: ok 22645 194: ok 22646 194: ok 22647 194: ok 22648 194: ok 22649 194: ok 22650 194: ok 22651 194: ok 22652 194: ok 22653 194: ok 22654 194: ok 22655 194: ok 22656 194: ok 22657 194: ok 22658 194: ok 22659 194: ok 22660 194: ok 22661 194: ok 22662 194: ok 22663 194: ok 22664 194: ok 22665 194: ok 22666 194: ok 22667 194: ok 22668 194: ok 22669 194: ok 22670 194: ok 22671 194: ok 22672 194: ok 22673 194: ok 22674 194: ok 22675 194: ok 22676 194: ok 22677 194: ok 22678 194: ok 22679 194: ok 22680 194: ok 22681 194: ok 22682 194: ok 22683 194: ok 22684 194: ok 22685 194: ok 22686 194: ok 22687 194: ok 22688 194: ok 22689 194: ok 22690 194: ok 22691 194: ok 22692 194: ok 22693 194: ok 22694 194: ok 22695 194: ok 22696 194: ok 22697 194: ok 22698 194: ok 22699 194: ok 22700 194: ok 22701 194: ok 22702 194: ok 22703 194: ok 22704 194: ok 22705 194: ok 22706 194: ok 22707 194: ok 22708 194: ok 22709 194: ok 22710 194: ok 22711 194: ok 22712 194: ok 22713 194: ok 22714 194: ok 22715 194: ok 22716 194: ok 22717 194: ok 22718 194: ok 22719 194: ok 22720 194: ok 22721 194: ok 22722 194: ok 22723 194: ok 22724 194: ok 22725 194: ok 22726 194: ok 22727 194: ok 22728 194: ok 22729 194: ok 22730 194: ok 22731 194: ok 22732 194: ok 22733 194: ok 22734 194: ok 22735 194: ok 22736 194: ok 22737 194: ok 22738 194: ok 22739 194: ok 22740 194: ok 22741 194: ok 22742 194: ok 22743 194: ok 22744 194: ok 22745 194: ok 22746 194: ok 22747 194: ok 22748 194: ok 22749 194: ok 22750 194: ok 22751 194: ok 22752 194: ok 22753 194: ok 22754 194: ok 22755 194: ok 22756 194: ok 22757 194: ok 22758 194: ok 22759 194: ok 22760 194: ok 22761 194: ok 22762 194: ok 22763 194: ok 22764 194: ok 22765 194: ok 22766 194: ok 22767 194: ok 22768 194: ok 22769 194: ok 22770 194: ok 22771 194: ok 22772 194: ok 22773 194: ok 22774 194: ok 22775 194: ok 22776 194: ok 22777 194: ok 22778 194: ok 22779 194: ok 22780 194: ok 22781 194: ok 22782 194: ok 22783 194: ok 22784 194: ok 22785 194: ok 22786 194: ok 22787 194: ok 22788 194: ok 22789 194: ok 22790 194: ok 22791 194: ok 22792 194: ok 22793 194: ok 22794 194: ok 22795 194: ok 22796 194: ok 22797 194: ok 22798 194: ok 22799 194: ok 22800 194: ok 22801 194: ok 22802 194: ok 22803 194: ok 22804 194: ok 22805 194: ok 22806 194: ok 22807 194: ok 22808 194: ok 22809 194: ok 22810 194: ok 22811 194: ok 22812 194: ok 22813 194: ok 22814 194: ok 22815 194: ok 22816 194: ok 22817 194: ok 22818 194: ok 22819 194: ok 22820 194: ok 22821 194: ok 22822 194: ok 22823 194: ok 22824 194: ok 22825 194: ok 22826 194: ok 22827 194: ok 22828 194: ok 22829 194: ok 22830 194: ok 22831 194: ok 22832 194: ok 22833 194: ok 22834 194: ok 22835 194: ok 22836 194: ok 22837 194: ok 22838 194: ok 22839 194: ok 22840 194: ok 22841 194: ok 22842 194: ok 22843 194: ok 22844 194: ok 22845 194: ok 22846 194: ok 22847 194: ok 22848 194: ok 22849 194: ok 22850 194: ok 22851 194: ok 22852 194: ok 22853 194: ok 22854 194: ok 22855 194: ok 22856 194: ok 22857 194: ok 22858 194: ok 22859 194: ok 22860 194: ok 22861 194: ok 22862 194: ok 22863 194: ok 22864 194: ok 22865 194: ok 22866 194: ok 22867 194: ok 22868 194: ok 22869 194: ok 22870 194: ok 22871 194: ok 22872 194: ok 22873 194: ok 22874 194: ok 22875 194: ok 22876 194: ok 22877 194: ok 22878 194: ok 22879 194: ok 22880 194: ok 22881 194: ok 22882 194: ok 22883 194: ok 22884 194: ok 22885 194: ok 22886 194: ok 22887 194: ok 22888 194: ok 22889 194: ok 22890 194: ok 22891 194: ok 22892 194: ok 22893 194: ok 22894 194: ok 22895 194: ok 22896 194: ok 22897 194: ok 22898 194: ok 22899 194: ok 22900 194: ok 22901 194: ok 22902 194: ok 22903 194: ok 22904 194: ok 22905 194: ok 22906 194: ok 22907 194: ok 22908 194: ok 22909 194: ok 22910 194: ok 22911 194: ok 22912 194: ok 22913 194: ok 22914 194: ok 22915 194: ok 22916 194: ok 22917 194: ok 22918 194: ok 22919 194: ok 22920 194: ok 22921 194: ok 22922 194: ok 22923 194: ok 22924 194: ok 22925 194: ok 22926 194: ok 22927 194: ok 22928 194: ok 22929 194: ok 22930 194: ok 22931 194: ok 22932 194: ok 22933 194: ok 22934 194: ok 22935 194: ok 22936 194: ok 22937 194: ok 22938 194: ok 22939 194: ok 22940 194: ok 22941 194: ok 22942 194: ok 22943 194: ok 22944 194: ok 22945 194: ok 22946 194: ok 22947 194: ok 22948 194: ok 22949 194: ok 22950 194: ok 22951 194: ok 22952 194: ok 22953 194: ok 22954 194: ok 22955 194: ok 22956 194: ok 22957 194: ok 22958 194: ok 22959 194: ok 22960 194: ok 22961 194: ok 22962 194: ok 22963 194: ok 22964 194: ok 22965 194: ok 22966 194: ok 22967 194: ok 22968 194: ok 22969 194: ok 22970 194: ok 22971 194: ok 22972 194: ok 22973 194: ok 22974 194: ok 22975 194: ok 22976 194: ok 22977 194: ok 22978 194: ok 22979 194: ok 22980 194: ok 22981 194: ok 22982 194: ok 22983 194: ok 22984 194: ok 22985 194: ok 22986 194: ok 22987 194: ok 22988 194: ok 22989 194: ok 22990 194: ok 22991 194: ok 22992 194: ok 22993 194: ok 22994 194: ok 22995 194: ok 22996 194: ok 22997 194: ok 22998 194: ok 22999 194: ok 23000 194: ok 23001 194: ok 23002 194: ok 23003 194: ok 23004 194: ok 23005 194: ok 23006 194: ok 23007 194: ok 23008 194: ok 23009 194: ok 23010 194: ok 23011 194: ok 23012 194: ok 23013 194: ok 23014 194: ok 23015 194: ok 23016 194: ok 23017 194: ok 23018 194: ok 23019 194: ok 23020 194: ok 23021 194: ok 23022 194: ok 23023 194: ok 23024 194: ok 23025 194: ok 23026 194: ok 23027 194: ok 23028 194: ok 23029 194: ok 23030 194: ok 23031 194: ok 23032 194: ok 23033 194: ok 23034 194: ok 23035 194: ok 23036 194: ok 23037 194: ok 23038 194: ok 23039 194: ok 23040 194: ok 23041 194: ok 23042 194: ok 23043 194: ok 23044 194: ok 23045 194: ok 23046 194: ok 23047 194: ok 23048 194: ok 23049 194: ok 23050 194: ok 23051 194: ok 23052 194: ok 23053 194: ok 23054 194: ok 23055 194: ok 23056 194: ok 23057 194: ok 23058 194: ok 23059 194: ok 23060 194: ok 23061 194: ok 23062 194: ok 23063 194: ok 23064 194: ok 23065 194: ok 23066 194: ok 23067 194: ok 23068 194: ok 23069 194: ok 23070 194: ok 23071 194: ok 23072 194: ok 23073 194: ok 23074 194: ok 23075 194: ok 23076 194: ok 23077 194: ok 23078 194: ok 23079 194: ok 23080 194: ok 23081 194: ok 23082 194: ok 23083 194: ok 23084 194: ok 23085 194: ok 23086 194: ok 23087 194: ok 23088 194: ok 23089 194: ok 23090 194: ok 23091 194: ok 23092 194: ok 23093 194: ok 23094 194: ok 23095 194: ok 23096 194: ok 23097 194: ok 23098 194: ok 23099 194: ok 23100 194: ok 23101 194: ok 23102 194: ok 23103 194: ok 23104 194: ok 23105 194: ok 23106 194: ok 23107 194: ok 23108 194: ok 23109 194: ok 23110 194: ok 23111 194: ok 23112 194: ok 23113 194: ok 23114 194: ok 23115 194: ok 23116 194: ok 23117 194: ok 23118 194: ok 23119 194: ok 23120 194: ok 23121 194: ok 23122 194: ok 23123 194: ok 23124 194: ok 23125 194: ok 23126 194: ok 23127 194: ok 23128 194: ok 23129 194: ok 23130 194: ok 23131 194: ok 23132 194: ok 23133 194: ok 23134 194: ok 23135 194: ok 23136 194: ok 23137 194: ok 23138 194: ok 23139 194: ok 23140 194: ok 23141 194: ok 23142 194: ok 23143 194: ok 23144 194: ok 23145 194: ok 23146 194: ok 23147 194: ok 23148 194: ok 23149 194: ok 23150 194: ok 23151 194: ok 23152 194: ok 23153 194: ok 23154 194: ok 23155 194: ok 23156 194: ok 23157 194: ok 23158 194: ok 23159 194: ok 23160 194: ok 23161 194: ok 23162 194: ok 23163 194: ok 23164 194: ok 23165 194: ok 23166 194: ok 23167 194: ok 23168 194: ok 23169 194: ok 23170 194: ok 23171 194: ok 23172 194: ok 23173 194: ok 23174 194: ok 23175 194: ok 23176 194: ok 23177 194: ok 23178 194: ok 23179 194: ok 23180 194: ok 23181 194: ok 23182 194: ok 23183 194: ok 23184 194: ok 23185 194: ok 23186 194: ok 23187 194: ok 23188 194: ok 23189 194: ok 23190 194: ok 23191 194: ok 23192 194: ok 23193 194: ok 23194 194: ok 23195 194: ok 23196 194: ok 23197 194: ok 23198 194: ok 23199 194: ok 23200 194: ok 23201 194: ok 23202 194: ok 23203 194: ok 23204 194: ok 23205 194: ok 23206 194: ok 23207 194: ok 23208 194: ok 23209 194: ok 23210 194: ok 23211 194: ok 23212 194: ok 23213 194: ok 23214 194: ok 23215 194: ok 23216 194: ok 23217 194: ok 23218 194: ok 23219 194: ok 23220 194: ok 23221 194: ok 23222 194: ok 23223 194: ok 23224 194: ok 23225 194: ok 23226 194: ok 23227 194: ok 23228 194: ok 23229 194: ok 23230 194: ok 23231 194: ok 23232 194: ok 23233 194: ok 23234 194: ok 23235 194: ok 23236 194: ok 23237 194: ok 23238 194: ok 23239 194: ok 23240 194: ok 23241 194: ok 23242 194: ok 23243 194: ok 23244 194: ok 23245 194: ok 23246 194: ok 23247 194: ok 23248 194: ok 23249 194: ok 23250 194: ok 23251 194: ok 23252 194: ok 23253 194: ok 23254 194: ok 23255 194: ok 23256 194: ok 23257 194: ok 23258 194: ok 23259 194: ok 23260 194: ok 23261 194: ok 23262 194: ok 23263 194: ok 23264 194: ok 23265 194: ok 23266 194: ok 23267 194: ok 23268 194: ok 23269 194: ok 23270 194: ok 23271 194: ok 23272 194: ok 23273 194: ok 23274 194: ok 23275 194: ok 23276 194: ok 23277 194: ok 23278 194: ok 23279 194: ok 23280 194: ok 23281 194: ok 23282 194: ok 23283 194: ok 23284 194: ok 23285 194: ok 23286 194: ok 23287 194: ok 23288 194: ok 23289 194: ok 23290 194: ok 23291 194: ok 23292 194: ok 23293 194: ok 23294 194: ok 23295 194: ok 23296 194: ok 23297 194: ok 23298 194: ok 23299 194: ok 23300 194: ok 23301 194: ok 23302 194: ok 23303 194: ok 23304 194: ok 23305 194: ok 23306 194: ok 23307 194: ok 23308 194: ok 23309 194: ok 23310 194: ok 23311 194: ok 23312 194: ok 23313 194: ok 23314 194: ok 23315 194: ok 23316 194: ok 23317 194: ok 23318 194: ok 23319 194: ok 23320 194: ok 23321 194: ok 23322 194: ok 23323 194: ok 23324 194: ok 23325 194: ok 23326 194: ok 23327 194: ok 23328 194: ok 23329 194: ok 23330 194: ok 23331 194: ok 23332 194: ok 23333 194: ok 23334 194: ok 23335 194: ok 23336 194: ok 23337 194: ok 23338 194: ok 23339 194: ok 23340 194: ok 23341 194: ok 23342 194: ok 23343 194: ok 23344 194: ok 23345 194: ok 23346 194: ok 23347 194: ok 23348 194: ok 23349 194: ok 23350 194: ok 23351 194: ok 23352 194: ok 23353 194: ok 23354 194: ok 23355 194: ok 23356 194: ok 23357 194: ok 23358 194: ok 23359 194: ok 23360 194: ok 23361 194: ok 23362 194: ok 23363 194: ok 23364 194: ok 23365 194: ok 23366 194: ok 23367 194: ok 23368 194: ok 23369 194: ok 23370 194: ok 23371 194: ok 23372 194: ok 23373 194: ok 23374 194: ok 23375 194: ok 23376 194: ok 23377 194: ok 23378 194: ok 23379 194: ok 23380 194: ok 23381 194: ok 23382 194: ok 23383 194: ok 23384 194: ok 23385 194: ok 23386 194: ok 23387 194: ok 23388 194: ok 23389 194: ok 23390 194: ok 23391 194: ok 23392 194: ok 23393 194: ok 23394 194: ok 23395 194: ok 23396 194: ok 23397 194: ok 23398 194: ok 23399 194: ok 23400 194: ok 23401 194: ok 23402 194: ok 23403 194: ok 23404 194: ok 23405 194: ok 23406 194: ok 23407 194: ok 23408 194: ok 23409 194: ok 23410 194: ok 23411 194: ok 23412 194: ok 23413 194: ok 23414 194: ok 23415 194: ok 23416 194: ok 23417 194: ok 23418 194: ok 23419 194: ok 23420 194: ok 23421 194: ok 23422 194: ok 23423 194: ok 23424 194: ok 23425 194: ok 23426 194: ok 23427 194: ok 23428 194: ok 23429 194: ok 23430 194: ok 23431 194: ok 23432 194: ok 23433 194: ok 23434 194: ok 23435 194: ok 23436 194: ok 23437 194: ok 23438 194: ok 23439 194: ok 23440 194: ok 23441 194: ok 23442 194: ok 23443 194: ok 23444 194: ok 23445 194: ok 23446 194: ok 23447 194: ok 23448 194: ok 23449 194: ok 23450 194: ok 23451 194: ok 23452 194: ok 23453 194: ok 23454 194: ok 23455 194: ok 23456 194: ok 23457 194: ok 23458 194: ok 23459 194: ok 23460 194: ok 23461 194: ok 23462 194: ok 23463 194: ok 23464 194: ok 23465 194: ok 23466 194: ok 23467 194: ok 23468 194: ok 23469 194: ok 23470 194: ok 23471 194: ok 23472 194: ok 23473 194: ok 23474 194: ok 23475 194: ok 23476 194: ok 23477 194: ok 23478 194: ok 23479 194: ok 23480 194: ok 23481 194: ok 23482 194: ok 23483 194: ok 23484 194: ok 23485 194: ok 23486 194: ok 23487 194: ok 23488 194: ok 23489 194: ok 23490 194: ok 23491 194: ok 23492 194: ok 23493 194: ok 23494 194: ok 23495 194: ok 23496 194: ok 23497 194: ok 23498 194: ok 23499 194: ok 23500 194: ok 23501 194: ok 23502 194: ok 23503 194: ok 23504 194: ok 23505 194: ok 23506 194: ok 23507 194: ok 23508 194: ok 23509 194: ok 23510 194: ok 23511 194: ok 23512 194: ok 23513 194: ok 23514 194: ok 23515 194: ok 23516 194: ok 23517 194: ok 23518 194: ok 23519 194: ok 23520 194: ok 23521 194: ok 23522 194: ok 23523 194: ok 23524 194: ok 23525 194: ok 23526 194: ok 23527 194: ok 23528 194: ok 23529 194: ok 23530 194: ok 23531 194: ok 23532 194: ok 23533 194: ok 23534 194: ok 23535 194: ok 23536 194: ok 23537 194: ok 23538 194: ok 23539 194: ok 23540 194: ok 23541 194: ok 23542 194: ok 23543 194: ok 23544 194: ok 23545 194: ok 23546 194: ok 23547 194: ok 23548 194: ok 23549 194: ok 23550 194: ok 23551 194: ok 23552 194: ok 23553 194: ok 23554 194: ok 23555 194: ok 23556 194: ok 23557 194: ok 23558 194: ok 23559 194: ok 23560 194: ok 23561 194: ok 23562 194: ok 23563 194: ok 23564 194: ok 23565 194: ok 23566 194: ok 23567 194: ok 23568 194: ok 23569 194: ok 23570 194: ok 23571 194: ok 23572 194: ok 23573 194: ok 23574 194: ok 23575 194: ok 23576 194: ok 23577 194: ok 23578 194: ok 23579 194: ok 23580 194: ok 23581 194: ok 23582 194: ok 23583 194: ok 23584 194: ok 23585 194: ok 23586 194: ok 23587 194: ok 23588 194: ok 23589 194: ok 23590 194: ok 23591 194: ok 23592 194: ok 23593 194: ok 23594 194: ok 23595 194: ok 23596 194: ok 23597 194: ok 23598 194: ok 23599 194: ok 23600 194: ok 23601 194: ok 23602 194: ok 23603 194: ok 23604 194: ok 23605 194: ok 23606 194: ok 23607 194: ok 23608 194: ok 23609 194: ok 23610 194: ok 23611 194: ok 23612 194: ok 23613 194: ok 23614 194: ok 23615 194: ok 23616 194: ok 23617 194: ok 23618 194: ok 23619 194: ok 23620 194: ok 23621 194: ok 23622 194: ok 23623 194: ok 23624 194: ok 23625 194: ok 23626 194: ok 23627 194: ok 23628 194: ok 23629 194: ok 23630 194: ok 23631 194: ok 23632 194: ok 23633 194: ok 23634 194: ok 23635 194: ok 23636 194: ok 23637 194: ok 23638 194: ok 23639 194: ok 23640 194: ok 23641 194: ok 23642 194: ok 23643 194: ok 23644 194: ok 23645 194: ok 23646 194: ok 23647 194: ok 23648 194: ok 23649 194: ok 23650 194: ok 23651 194: ok 23652 194: ok 23653 194: ok 23654 194: ok 23655 194: ok 23656 194: ok 23657 194: ok 23658 194: ok 23659 194: ok 23660 194: ok 23661 194: ok 23662 194: ok 23663 194: ok 23664 194: ok 23665 194: ok 23666 194: ok 23667 194: ok 23668 194: ok 23669 194: ok 23670 194: ok 23671 194: ok 23672 194: ok 23673 194: ok 23674 194: ok 23675 194: ok 23676 194: ok 23677 194: ok 23678 194: ok 23679 194: ok 23680 194: ok 23681 194: ok 23682 194: ok 23683 194: ok 23684 194: ok 23685 194: ok 23686 194: ok 23687 194: ok 23688 194: ok 23689 194: ok 23690 194: ok 23691 194: ok 23692 194: ok 23693 194: ok 23694 194: ok 23695 194: ok 23696 194: ok 23697 194: ok 23698 194: ok 23699 194: ok 23700 194: ok 23701 194: ok 23702 194: ok 23703 194: ok 23704 194: ok 23705 194: ok 23706 194: ok 23707 194: ok 23708 194: ok 23709 194: ok 23710 194: ok 23711 194: ok 23712 194: ok 23713 194: ok 23714 194: ok 23715 194: ok 23716 194: ok 23717 194: ok 23718 194: ok 23719 194: ok 23720 194: ok 23721 194: ok 23722 194: ok 23723 194: ok 23724 194: ok 23725 194: ok 23726 194: ok 23727 194: ok 23728 194: ok 23729 194: ok 23730 194: ok 23731 194: ok 23732 194: ok 23733 194: ok 23734 194: ok 23735 194: ok 23736 194: ok 23737 194: ok 23738 194: ok 23739 194: ok 23740 194: ok 23741 194: ok 23742 194: ok 23743 194: ok 23744 194: ok 23745 194: ok 23746 194: ok 23747 194: ok 23748 194: ok 23749 194: ok 23750 194: ok 23751 194: ok 23752 194: ok 23753 194: ok 23754 194: ok 23755 194: ok 23756 194: ok 23757 194: ok 23758 194: ok 23759 194: ok 23760 194: ok 23761 194: ok 23762 194: ok 23763 194: ok 23764 194: ok 23765 194: ok 23766 194: ok 23767 194: ok 23768 194: ok 23769 194: ok 23770 194: ok 23771 194: ok 23772 194: ok 23773 194: ok 23774 194: ok 23775 194: ok 23776 194: ok 23777 194: ok 23778 194: ok 23779 194: ok 23780 194: ok 23781 194: ok 23782 194: ok 23783 194: ok 23784 194: ok 23785 194: ok 23786 194: ok 23787 194: ok 23788 194: ok 23789 194: ok 23790 194: ok 23791 194: ok 23792 194: ok 23793 194: ok 23794 194: ok 23795 194: ok 23796 194: ok 23797 194: ok 23798 194: ok 23799 194: ok 23800 194: ok 23801 194: ok 23802 194: ok 23803 194: ok 23804 194: ok 23805 194: ok 23806 194: ok 23807 194: ok 23808 194: ok 23809 194: ok 23810 194: ok 23811 194: ok 23812 194: ok 23813 194: ok 23814 194: ok 23815 194: ok 23816 194: ok 23817 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ok 23889 194: ok 23890 194: ok 23891 194: ok 23892 194: ok 23893 194: ok 23894 194: ok 23895 194: ok 23896 194: ok 23897 194: ok 23898 194: ok 23899 194: ok 23900 194: ok 23901 194: ok 23902 194: ok 23903 194: ok 23904 194: ok 23905 194: ok 23906 194: ok 23907 194: ok 23908 194: ok 23909 194: ok 23910 194: ok 23911 194: ok 23912 194: ok 23913 194: ok 23914 194: ok 23915 194: ok 23916 194: ok 23917 194: ok 23918 194: ok 23919 194: ok 23920 194: ok 23921 194: ok 23922 194: ok 23923 194: ok 23924 194: ok 23925 194: ok 23926 194: ok 23927 194: ok 23928 194: ok 23929 194: ok 23930 194: ok 23931 194: ok 23932 194: ok 23933 194: ok 23934 194: ok 23935 194: ok 23936 194: ok 23937 194: ok 23938 194: ok 23939 194: ok 23940 194: ok 23941 194: ok 23942 194: ok 23943 194: ok 23944 194: ok 23945 194: ok 23946 194: ok 23947 194: ok 23948 194: ok 23949 194: ok 23950 194: ok 23951 194: ok 23952 194: ok 23953 194: ok 23954 194: ok 23955 194: ok 23956 194: ok 23957 194: ok 23958 194: ok 23959 194: ok 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ok 25387 194: ok 25388 194: ok 25389 194: ok 25390 194: ok 25391 194: ok 25392 194: ok 25393 194: ok 25394 194: ok 25395 194: ok 25396 194: ok 25397 194: ok 25398 194: ok 25399 194: ok 25400 194: ok 25401 194: ok 25402 194: ok 25403 194: ok 25404 194: ok 25405 194: ok 25406 194: ok 25407 194: ok 25408 194: ok 25409 194: ok 25410 194: ok 25411 194: ok 25412 194: ok 25413 194: ok 25414 194: ok 25415 194: ok 25416 194: ok 25417 194: ok 25418 194: ok 25419 194: ok 25420 194: ok 25421 194: ok 25422 194: ok 25423 194: ok 25424 194: ok 25425 194: ok 25426 194: ok 25427 194: ok 25428 194: ok 25429 194: ok 25430 194: ok 25431 194: ok 25432 194: ok 25433 194: ok 25434 194: ok 25435 194: ok 25436 194: ok 25437 194: ok 25438 194: ok 25439 194: ok 25440 194: ok 25441 194: ok 25442 194: ok 25443 194: ok 25444 194: ok 25445 194: ok 25446 194: ok 25447 194: ok 25448 194: ok 25449 194: ok 25450 194: ok 25451 194: ok 25452 194: ok 25453 194: ok 25454 194: ok 25455 194: ok 25456 194: ok 25457 194: ok 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ok 25601 194: ok 25602 194: ok 25603 194: ok 25604 194: ok 25605 194: ok 25606 194: ok 25607 194: ok 25608 194: ok 25609 194: ok 25610 194: ok 25611 194: ok 25612 194: ok 25613 194: ok 25614 194: ok 25615 194: ok 25616 194: ok 25617 194: ok 25618 194: ok 25619 194: ok 25620 194: ok 25621 194: ok 25622 194: ok 25623 194: ok 25624 194: ok 25625 194: ok 25626 194: ok 25627 194: ok 25628 194: ok 25629 194: ok 25630 194: ok 25631 194: ok 25632 194: ok 25633 194: ok 25634 194: ok 25635 194: ok 25636 194: ok 25637 194: ok 25638 194: ok 25639 194: ok 25640 194: ok 25641 194: ok 25642 194: ok 25643 194: ok 25644 194: ok 25645 194: ok 25646 194: ok 25647 194: ok 25648 194: ok 25649 194: ok 25650 194: ok 25651 194: ok 25652 194: ok 25653 194: ok 25654 194: ok 25655 194: ok 25656 194: ok 25657 194: ok 25658 194: ok 25659 194: ok 25660 194: ok 25661 194: ok 25662 194: ok 25663 194: ok 25664 194: ok 25665 194: ok 25666 194: ok 25667 194: ok 25668 194: ok 25669 194: ok 25670 194: ok 25671 194: ok 25672 194: ok 25673 194: ok 25674 194: ok 25675 194: ok 25676 194: ok 25677 194: ok 25678 194: ok 25679 194: ok 25680 194: ok 25681 194: ok 25682 194: ok 25683 194: ok 25684 194: ok 25685 194: ok 25686 194: ok 25687 194: ok 25688 194: ok 25689 194: ok 25690 194: ok 25691 194: ok 25692 194: ok 25693 194: ok 25694 194: ok 25695 194: ok 25696 194: ok 25697 194: ok 25698 194: ok 25699 194: ok 25700 194: ok 25701 194: ok 25702 194: ok 25703 194: ok 25704 194: ok 25705 194: ok 25706 194: ok 25707 194: ok 25708 194: ok 25709 194: ok 25710 194: ok 25711 194: ok 25712 194: ok 25713 194: ok 25714 194: ok 25715 194: ok 25716 194: ok 25717 194: ok 25718 194: ok 25719 194: ok 25720 194: ok 25721 194: ok 25722 194: ok 25723 194: ok 25724 194: ok 25725 194: ok 25726 194: ok 25727 194: ok 25728 194: ok 25729 194: ok 25730 194: ok 25731 194: ok 25732 194: ok 25733 194: ok 25734 194: ok 25735 194: ok 25736 194: ok 25737 194: ok 25738 194: ok 25739 194: ok 25740 194: ok 25741 194: ok 25742 194: ok 25743 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ok 25815 194: ok 25816 194: ok 25817 194: ok 25818 194: ok 25819 194: ok 25820 194: ok 25821 194: ok 25822 194: ok 25823 194: ok 25824 194: ok 25825 194: ok 25826 194: ok 25827 194: ok 25828 194: ok 25829 194: ok 25830 194: ok 25831 194: ok 25832 194: ok 25833 194: ok 25834 194: ok 25835 194: ok 25836 194: ok 25837 194: ok 25838 194: ok 25839 194: ok 25840 194: ok 25841 194: ok 25842 194: ok 25843 194: ok 25844 194: ok 25845 194: ok 25846 194: ok 25847 194: ok 25848 194: ok 25849 194: ok 25850 194: ok 25851 194: ok 25852 194: ok 25853 194: ok 25854 194: ok 25855 194: ok 25856 194: ok 25857 194: ok 25858 194: ok 25859 194: ok 25860 194: ok 25861 194: ok 25862 194: ok 25863 194: ok 25864 194: ok 25865 194: ok 25866 194: ok 25867 194: ok 25868 194: ok 25869 194: ok 25870 194: ok 25871 194: ok 25872 194: ok 25873 194: ok 25874 194: ok 25875 194: ok 25876 194: ok 25877 194: ok 25878 194: ok 25879 194: ok 25880 194: ok 25881 194: ok 25882 194: ok 25883 194: ok 25884 194: ok 25885 194: ok 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ok 26029 194: ok 26030 194: ok 26031 194: ok 26032 194: ok 26033 194: ok 26034 194: ok 26035 194: ok 26036 194: ok 26037 194: ok 26038 194: ok 26039 194: ok 26040 194: ok 26041 194: ok 26042 194: ok 26043 194: ok 26044 194: ok 26045 194: ok 26046 194: ok 26047 194: ok 26048 194: ok 26049 194: ok 26050 194: ok 26051 194: ok 26052 194: ok 26053 194: ok 26054 194: ok 26055 194: ok 26056 194: ok 26057 194: ok 26058 194: ok 26059 194: ok 26060 194: ok 26061 194: ok 26062 194: ok 26063 194: ok 26064 194: ok 26065 194: ok 26066 194: ok 26067 194: ok 26068 194: ok 26069 194: ok 26070 194: ok 26071 194: ok 26072 194: ok 26073 194: ok 26074 194: ok 26075 194: ok 26076 194: ok 26077 194: ok 26078 194: ok 26079 194: ok 26080 194: ok 26081 194: ok 26082 194: ok 26083 194: ok 26084 194: ok 26085 194: ok 26086 194: ok 26087 194: ok 26088 194: ok 26089 194: ok 26090 194: ok 26091 194: ok 26092 194: ok 26093 194: ok 26094 194: ok 26095 194: ok 26096 194: ok 26097 194: ok 26098 194: ok 26099 194: ok 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ok 26243 194: ok 26244 194: ok 26245 194: ok 26246 194: ok 26247 194: ok 26248 194: ok 26249 194: ok 26250 194: ok 26251 194: ok 26252 194: ok 26253 194: ok 26254 194: ok 26255 194: ok 26256 194: ok 26257 194: ok 26258 194: ok 26259 194: ok 26260 194: ok 26261 194: ok 26262 194: ok 26263 194: ok 26264 194: ok 26265 194: ok 26266 194: ok 26267 194: ok 26268 194: ok 26269 194: ok 26270 194: ok 26271 194: ok 26272 194: ok 26273 194: ok 26274 194: ok 26275 194: ok 26276 194: ok 26277 194: ok 26278 194: ok 26279 194: ok 26280 194: ok 26281 194: ok 26282 194: ok 26283 194: ok 26284 194: ok 26285 194: ok 26286 194: ok 26287 194: ok 26288 194: ok 26289 194: ok 26290 194: ok 26291 194: ok 26292 194: ok 26293 194: ok 26294 194: ok 26295 194: ok 26296 194: ok 26297 194: ok 26298 194: ok 26299 194: ok 26300 194: ok 26301 194: ok 26302 194: ok 26303 194: ok 26304 194: ok 26305 194: ok 26306 194: ok 26307 194: ok 26308 194: ok 26309 194: ok 26310 194: ok 26311 194: ok 26312 194: ok 26313 194: ok 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ok 26457 194: ok 26458 194: ok 26459 194: ok 26460 194: ok 26461 194: ok 26462 194: ok 26463 194: ok 26464 194: ok 26465 194: ok 26466 194: ok 26467 194: ok 26468 194: ok 26469 194: ok 26470 194: ok 26471 194: ok 26472 194: ok 26473 194: ok 26474 194: ok 26475 194: ok 26476 194: ok 26477 194: ok 26478 194: ok 26479 194: ok 26480 194: ok 26481 194: ok 26482 194: ok 26483 194: ok 26484 194: ok 26485 194: ok 26486 194: ok 26487 194: ok 26488 194: ok 26489 194: ok 26490 194: ok 26491 194: ok 26492 194: ok 26493 194: ok 26494 194: ok 26495 194: ok 26496 194: ok 26497 194: ok 26498 194: ok 26499 194: ok 26500 194: ok 26501 194: ok 26502 194: ok 26503 194: ok 26504 194: ok 26505 194: ok 26506 194: ok 26507 194: ok 26508 194: ok 26509 194: ok 26510 194: ok 26511 194: ok 26512 194: ok 26513 194: ok 26514 194: ok 26515 194: ok 26516 194: ok 26517 194: ok 26518 194: ok 26519 194: ok 26520 194: ok 26521 194: ok 26522 194: ok 26523 194: ok 26524 194: ok 26525 194: ok 26526 194: ok 26527 194: ok 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ok 26671 194: ok 26672 194: ok 26673 194: ok 26674 194: ok 26675 194: ok 26676 194: ok 26677 194: ok 26678 194: ok 26679 194: ok 26680 194: ok 26681 194: ok 26682 194: ok 26683 194: ok 26684 194: ok 26685 194: ok 26686 194: ok 26687 194: ok 26688 194: ok 26689 194: ok 26690 194: ok 26691 194: ok 26692 194: ok 26693 194: ok 26694 194: ok 26695 194: ok 26696 194: ok 26697 194: ok 26698 194: ok 26699 194: ok 26700 194: ok 26701 194: ok 26702 194: ok 26703 194: ok 26704 194: ok 26705 194: ok 26706 194: ok 26707 194: ok 26708 194: ok 26709 194: ok 26710 194: ok 26711 194: ok 26712 194: ok 26713 194: ok 26714 194: ok 26715 194: ok 26716 194: ok 26717 194: ok 26718 194: ok 26719 194: ok 26720 194: ok 26721 194: ok 26722 194: ok 26723 194: ok 26724 194: ok 26725 194: ok 26726 194: ok 26727 194: ok 26728 194: ok 26729 194: ok 26730 194: ok 26731 194: ok 26732 194: ok 26733 194: ok 26734 194: ok 26735 194: ok 26736 194: ok 26737 194: ok 26738 194: ok 26739 194: ok 26740 194: ok 26741 194: ok 26742 194: ok 26743 194: ok 26744 194: ok 26745 194: ok 26746 194: ok 26747 194: ok 26748 194: ok 26749 194: ok 26750 194: ok 26751 194: ok 26752 194: ok 26753 194: ok 26754 194: ok 26755 194: ok 26756 194: ok 26757 194: ok 26758 194: ok 26759 194: ok 26760 194: ok 26761 194: ok 26762 194: ok 26763 194: ok 26764 194: ok 26765 194: ok 26766 194: ok 26767 194: ok 26768 194: ok 26769 194: ok 26770 194: ok 26771 194: ok 26772 194: ok 26773 194: ok 26774 194: ok 26775 194: ok 26776 194: ok 26777 194: ok 26778 194: ok 26779 194: ok 26780 194: ok 26781 194: ok 26782 194: ok 26783 194: ok 26784 194: ok 26785 194: ok 26786 194: ok 26787 194: ok 26788 194: ok 26789 194: ok 26790 194: ok 26791 194: ok 26792 194: ok 26793 194: ok 26794 194: ok 26795 194: ok 26796 194: ok 26797 194: ok 26798 194: ok 26799 194: ok 26800 194: ok 26801 194: ok 26802 194: ok 26803 194: ok 26804 194: ok 26805 194: ok 26806 194: ok 26807 194: ok 26808 194: ok 26809 194: ok 26810 194: ok 26811 194: ok 26812 194: ok 26813 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ok 26885 194: ok 26886 194: ok 26887 194: ok 26888 194: ok 26889 194: ok 26890 194: ok 26891 194: ok 26892 194: ok 26893 194: ok 26894 194: ok 26895 194: ok 26896 194: ok 26897 194: ok 26898 194: ok 26899 194: ok 26900 194: ok 26901 194: ok 26902 194: ok 26903 194: ok 26904 194: ok 26905 194: ok 26906 194: ok 26907 194: ok 26908 194: ok 26909 194: ok 26910 194: ok 26911 194: ok 26912 194: ok 26913 194: ok 26914 194: ok 26915 194: ok 26916 194: ok 26917 194: ok 26918 194: ok 26919 194: ok 26920 194: ok 26921 194: ok 26922 194: ok 26923 194: ok 26924 194: ok 26925 194: ok 26926 194: ok 26927 194: ok 26928 194: ok 26929 194: ok 26930 194: ok 26931 194: ok 26932 194: ok 26933 194: ok 26934 194: ok 26935 194: ok 26936 194: ok 26937 194: ok 26938 194: ok 26939 194: ok 26940 194: ok 26941 194: ok 26942 194: ok 26943 194: ok 26944 194: ok 26945 194: ok 26946 194: ok 26947 194: ok 26948 194: ok 26949 194: ok 26950 194: ok 26951 194: ok 26952 194: ok 26953 194: ok 26954 194: ok 26955 194: ok 26956 194: ok 26957 194: ok 26958 194: ok 26959 194: ok 26960 194: ok 26961 194: ok 26962 194: ok 26963 194: ok 26964 194: ok 26965 194: ok 26966 194: ok 26967 194: ok 26968 194: ok 26969 194: ok 26970 194: ok 26971 194: ok 26972 194: ok 26973 194: ok 26974 194: ok 26975 194: ok 26976 194: ok 26977 194: ok 26978 194: ok 26979 194: ok 26980 194: ok 26981 194: ok 26982 194: ok 26983 194: ok 26984 194: ok 26985 194: ok 26986 194: ok 26987 194: ok 26988 194: ok 26989 194: ok 26990 194: ok 26991 194: ok 26992 194: ok 26993 194: ok 26994 194: ok 26995 194: ok 26996 194: ok 26997 194: ok 26998 194: ok 26999 194: ok 27000 194: ok 27001 194: ok 27002 194: ok 27003 194: ok 27004 194: ok 27005 194: ok 27006 194: ok 27007 194: ok 27008 194: ok 27009 194: ok 27010 194: ok 27011 194: ok 27012 194: ok 27013 194: ok 27014 194: ok 27015 194: ok 27016 194: ok 27017 194: ok 27018 194: ok 27019 194: ok 27020 194: ok 27021 194: ok 27022 194: ok 27023 194: ok 27024 194: ok 27025 194: ok 27026 194: ok 27027 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ok 27099 194: ok 27100 194: ok 27101 194: ok 27102 194: ok 27103 194: ok 27104 194: ok 27105 194: ok 27106 194: ok 27107 194: ok 27108 194: ok 27109 194: ok 27110 194: ok 27111 194: ok 27112 194: ok 27113 194: ok 27114 194: ok 27115 194: ok 27116 194: ok 27117 194: ok 27118 194: ok 27119 194: ok 27120 194: ok 27121 194: ok 27122 194: ok 27123 194: ok 27124 194: ok 27125 194: ok 27126 194: ok 27127 194: ok 27128 194: ok 27129 194: ok 27130 194: ok 27131 194: ok 27132 194: ok 27133 194: ok 27134 194: ok 27135 194: ok 27136 194: ok 27137 194: ok 27138 194: ok 27139 194: ok 27140 194: ok 27141 194: ok 27142 194: ok 27143 194: ok 27144 194: ok 27145 194: ok 27146 194: ok 27147 194: ok 27148 194: ok 27149 194: ok 27150 194: ok 27151 194: ok 27152 194: ok 27153 194: ok 27154 194: ok 27155 194: ok 27156 194: ok 27157 194: ok 27158 194: ok 27159 194: ok 27160 194: ok 27161 194: ok 27162 194: ok 27163 194: ok 27164 194: ok 27165 194: ok 27166 194: ok 27167 194: ok 27168 194: ok 27169 194: ok 27170 194: ok 27171 194: ok 27172 194: ok 27173 194: ok 27174 194: ok 27175 194: ok 27176 194: ok 27177 194: ok 27178 194: ok 27179 194: ok 27180 194: ok 27181 194: ok 27182 194: ok 27183 194: ok 27184 194: ok 27185 194: ok 27186 194: ok 27187 194: ok 27188 194: ok 27189 194: ok 27190 194: ok 27191 194: ok 27192 194: ok 27193 194: ok 27194 194: ok 27195 194: ok 27196 194: ok 27197 194: ok 27198 194: ok 27199 194: ok 27200 194: ok 27201 194: ok 27202 194: ok 27203 194: ok 27204 194: ok 27205 194: ok 27206 194: ok 27207 194: ok 27208 194: ok 27209 194: ok 27210 194: ok 27211 194: ok 27212 194: ok 27213 194: ok 27214 194: ok 27215 194: ok 27216 194: ok 27217 194: ok 27218 194: ok 27219 194: ok 27220 194: ok 27221 194: ok 27222 194: ok 27223 194: ok 27224 194: ok 27225 194: ok 27226 194: ok 27227 194: ok 27228 194: ok 27229 194: ok 27230 194: ok 27231 194: ok 27232 194: ok 27233 194: ok 27234 194: ok 27235 194: ok 27236 194: ok 27237 194: ok 27238 194: ok 27239 194: ok 27240 194: ok 27241 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ok 27313 194: ok 27314 194: ok 27315 194: ok 27316 194: ok 27317 194: ok 27318 194: ok 27319 194: ok 27320 194: ok 27321 194: ok 27322 194: ok 27323 194: ok 27324 194: ok 27325 194: ok 27326 194: ok 27327 194: ok 27328 194: ok 27329 194: ok 27330 194: ok 27331 194: ok 27332 194: ok 27333 194: ok 27334 194: ok 27335 194: ok 27336 194: ok 27337 194: ok 27338 194: ok 27339 194: ok 27340 194: ok 27341 194: ok 27342 194: ok 27343 194: ok 27344 194: ok 27345 194: ok 27346 194: ok 27347 194: ok 27348 194: ok 27349 194: ok 27350 194: ok 27351 194: ok 27352 194: ok 27353 194: ok 27354 194: ok 27355 194: ok 27356 194: ok 27357 194: ok 27358 194: ok 27359 194: ok 27360 194: ok 27361 194: ok 27362 194: ok 27363 194: ok 27364 194: ok 27365 194: ok 27366 194: ok 27367 194: ok 27368 194: ok 27369 194: ok 27370 194: ok 27371 194: ok 27372 194: ok 27373 194: ok 27374 194: ok 27375 194: ok 27376 194: ok 27377 194: ok 27378 194: ok 27379 194: ok 27380 194: ok 27381 194: ok 27382 194: ok 27383 194: ok 27384 194: ok 27385 194: ok 27386 194: ok 27387 194: ok 27388 194: ok 27389 194: ok 27390 194: ok 27391 194: ok 27392 194: ok 27393 194: ok 27394 194: ok 27395 194: ok 27396 194: ok 27397 194: ok 27398 194: ok 27399 194: ok 27400 194: ok 27401 194: ok 27402 194: ok 27403 194: ok 27404 194: ok 27405 194: ok 27406 194: ok 27407 194: ok 27408 194: ok 27409 194: ok 27410 194: ok 27411 194: ok 27412 194: ok 27413 194: ok 27414 194: ok 27415 194: ok 27416 194: ok 27417 194: ok 27418 194: ok 27419 194: ok 27420 194: ok 27421 194: ok 27422 194: ok 27423 194: ok 27424 194: ok 27425 194: ok 27426 194: ok 27427 194: ok 27428 194: ok 27429 194: ok 27430 194: ok 27431 194: ok 27432 194: ok 27433 194: ok 27434 194: ok 27435 194: ok 27436 194: ok 27437 194: ok 27438 194: ok 27439 194: ok 27440 194: ok 27441 194: ok 27442 194: ok 27443 194: ok 27444 194: ok 27445 194: ok 27446 194: ok 27447 194: ok 27448 194: ok 27449 194: ok 27450 194: ok 27451 194: ok 27452 194: ok 27453 194: ok 27454 194: ok 27455 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ok 27527 194: ok 27528 194: ok 27529 194: ok 27530 194: ok 27531 194: ok 27532 194: ok 27533 194: ok 27534 194: ok 27535 194: ok 27536 194: ok 27537 194: ok 27538 194: ok 27539 194: ok 27540 194: ok 27541 194: ok 27542 194: ok 27543 194: ok 27544 194: ok 27545 194: ok 27546 194: ok 27547 194: ok 27548 194: ok 27549 194: ok 27550 194: ok 27551 194: ok 27552 194: ok 27553 194: ok 27554 194: ok 27555 194: ok 27556 194: ok 27557 194: ok 27558 194: ok 27559 194: ok 27560 194: ok 27561 194: ok 27562 194: ok 27563 194: ok 27564 194: ok 27565 194: ok 27566 194: ok 27567 194: ok 27568 194: ok 27569 194: ok 27570 194: ok 27571 194: ok 27572 194: ok 27573 194: ok 27574 194: ok 27575 194: ok 27576 194: ok 27577 194: ok 27578 194: ok 27579 194: ok 27580 194: ok 27581 194: ok 27582 194: ok 27583 194: ok 27584 194: ok 27585 194: ok 27586 194: ok 27587 194: ok 27588 194: ok 27589 194: ok 27590 194: ok 27591 194: ok 27592 194: ok 27593 194: ok 27594 194: ok 27595 194: ok 27596 194: ok 27597 194: ok 27598 194: ok 27599 194: ok 27600 194: ok 27601 194: ok 27602 194: ok 27603 194: ok 27604 194: ok 27605 194: ok 27606 194: ok 27607 194: ok 27608 194: ok 27609 194: ok 27610 194: ok 27611 194: ok 27612 194: ok 27613 194: ok 27614 194: ok 27615 194: ok 27616 194: ok 27617 194: ok 27618 194: ok 27619 194: ok 27620 194: ok 27621 194: ok 27622 194: ok 27623 194: ok 27624 194: ok 27625 194: ok 27626 194: ok 27627 194: ok 27628 194: ok 27629 194: ok 27630 194: ok 27631 194: ok 27632 194: ok 27633 194: ok 27634 194: ok 27635 194: ok 27636 194: ok 27637 194: ok 27638 194: ok 27639 194: ok 27640 194: ok 27641 194: ok 27642 194: ok 27643 194: ok 27644 194: ok 27645 194: ok 27646 194: ok 27647 194: ok 27648 194: ok 27649 194: ok 27650 194: ok 27651 194: ok 27652 194: ok 27653 194: ok 27654 194: ok 27655 194: ok 27656 194: ok 27657 194: ok 27658 194: ok 27659 194: ok 27660 194: ok 27661 194: ok 27662 194: ok 27663 194: ok 27664 194: ok 27665 194: ok 27666 194: ok 27667 194: ok 27668 194: ok 27669 194: ok 27670 194: ok 27671 194: ok 27672 194: ok 27673 194: ok 27674 194: ok 27675 194: ok 27676 194: ok 27677 194: ok 27678 194: ok 27679 194: ok 27680 194: ok 27681 194: ok 27682 194: ok 27683 194: ok 27684 194: ok 27685 194: ok 27686 194: ok 27687 194: ok 27688 194: ok 27689 194: ok 27690 194: ok 27691 194: ok 27692 194: ok 27693 194: ok 27694 194: ok 27695 194: ok 27696 194: ok 27697 194: ok 27698 194: ok 27699 194: ok 27700 194: ok 27701 194: ok 27702 194: ok 27703 194: ok 27704 194: ok 27705 194: ok 27706 194: ok 27707 194: ok 27708 194: ok 27709 194: ok 27710 194: ok 27711 194: ok 27712 194: ok 27713 194: ok 27714 194: ok 27715 194: ok 27716 194: ok 27717 194: ok 27718 194: ok 27719 194: ok 27720 194: ok 27721 194: ok 27722 194: ok 27723 194: ok 27724 194: ok 27725 194: ok 27726 194: ok 27727 194: ok 27728 194: ok 27729 194: ok 27730 194: ok 27731 194: ok 27732 194: ok 27733 194: ok 27734 194: ok 27735 194: ok 27736 194: ok 27737 194: ok 27738 194: ok 27739 194: ok 27740 194: ok 27741 194: ok 27742 194: ok 27743 194: ok 27744 194: ok 27745 194: ok 27746 194: ok 27747 194: ok 27748 194: ok 27749 194: ok 27750 194: ok 27751 194: ok 27752 194: ok 27753 194: ok 27754 194: ok 27755 194: ok 27756 194: ok 27757 194: ok 27758 194: ok 27759 194: ok 27760 194: ok 27761 194: ok 27762 194: ok 27763 194: ok 27764 194: ok 27765 194: ok 27766 194: ok 27767 194: ok 27768 194: ok 27769 194: ok 27770 194: ok 27771 194: ok 27772 194: ok 27773 194: ok 27774 194: ok 27775 194: ok 27776 194: ok 27777 194: ok 27778 194: ok 27779 194: ok 27780 194: ok 27781 194: ok 27782 194: ok 27783 194: ok 27784 194: ok 27785 194: ok 27786 194: ok 27787 194: ok 27788 194: ok 27789 194: ok 27790 194: ok 27791 194: ok 27792 194: ok 27793 194: ok 27794 194: ok 27795 194: ok 27796 194: ok 27797 194: ok 27798 194: ok 27799 194: ok 27800 194: ok 27801 194: ok 27802 194: ok 27803 194: ok 27804 194: ok 27805 194: ok 27806 194: ok 27807 194: ok 27808 194: ok 27809 194: ok 27810 194: ok 27811 194: ok 27812 194: ok 27813 194: ok 27814 194: ok 27815 194: ok 27816 194: ok 27817 194: ok 27818 194: ok 27819 194: ok 27820 194: ok 27821 194: ok 27822 194: ok 27823 194: ok 27824 194: ok 27825 194: ok 27826 194: ok 27827 194: ok 27828 194: ok 27829 194: ok 27830 194: ok 27831 194: ok 27832 194: ok 27833 194: ok 27834 194: ok 27835 194: ok 27836 194: ok 27837 194: ok 27838 194: ok 27839 194: ok 27840 194: ok 27841 194: ok 27842 194: ok 27843 194: ok 27844 194: ok 27845 194: ok 27846 194: ok 27847 194: ok 27848 194: ok 27849 194: ok 27850 194: ok 27851 194: ok 27852 194: ok 27853 194: ok 27854 194: ok 27855 194: ok 27856 194: ok 27857 194: ok 27858 194: ok 27859 194: ok 27860 194: ok 27861 194: ok 27862 194: ok 27863 194: ok 27864 194: ok 27865 194: ok 27866 194: ok 27867 194: ok 27868 194: ok 27869 194: ok 27870 194: ok 27871 194: ok 27872 194: ok 27873 194: ok 27874 194: ok 27875 194: ok 27876 194: ok 27877 194: ok 27878 194: ok 27879 194: ok 27880 194: ok 27881 194: ok 27882 194: ok 27883 194: ok 27884 194: ok 27885 194: ok 27886 194: ok 27887 194: ok 27888 194: ok 27889 194: ok 27890 194: ok 27891 194: ok 27892 194: ok 27893 194: ok 27894 194: ok 27895 194: ok 27896 194: ok 27897 194: ok 27898 194: ok 27899 194: ok 27900 194: ok 27901 194: ok 27902 194: ok 27903 194: ok 27904 194: ok 27905 194: ok 27906 194: ok 27907 194: ok 27908 194: ok 27909 194: ok 27910 194: ok 27911 194: ok 27912 194: ok 27913 194: ok 27914 194: ok 27915 194: ok 27916 194: ok 27917 194: ok 27918 194: ok 27919 194: ok 27920 194: ok 27921 194: ok 27922 194: ok 27923 194: ok 27924 194: ok 27925 194: ok 27926 194: ok 27927 194: ok 27928 194: ok 27929 194: ok 27930 194: ok 27931 194: ok 27932 194: ok 27933 194: ok 27934 194: ok 27935 194: ok 27936 194: ok 27937 194: ok 27938 194: ok 27939 194: ok 27940 194: ok 27941 194: ok 27942 194: ok 27943 194: ok 27944 194: ok 27945 194: ok 27946 194: ok 27947 194: ok 27948 194: ok 27949 194: ok 27950 194: ok 27951 194: ok 27952 194: ok 27953 194: ok 27954 194: ok 27955 194: ok 27956 194: ok 27957 194: ok 27958 194: ok 27959 194: ok 27960 194: ok 27961 194: ok 27962 194: ok 27963 194: ok 27964 194: ok 27965 194: ok 27966 194: ok 27967 194: ok 27968 194: ok 27969 194: ok 27970 194: ok 27971 194: ok 27972 194: ok 27973 194: ok 27974 194: ok 27975 194: ok 27976 194: ok 27977 194: ok 27978 194: ok 27979 194: ok 27980 194: ok 27981 194: ok 27982 194: ok 27983 194: ok 27984 194: ok 27985 194: ok 27986 194: ok 27987 194: ok 27988 194: ok 27989 194: ok 27990 194: ok 27991 194: ok 27992 194: ok 27993 194: ok 27994 194: ok 27995 194: ok 27996 194: ok 27997 194: ok 27998 194: ok 27999 194: ok 28000 194: ok 28001 194: ok 28002 194: ok 28003 194: ok 28004 194: ok 28005 194: ok 28006 194: ok 28007 194: ok 28008 194: ok 28009 194: ok 28010 194: ok 28011 194: ok 28012 194: ok 28013 194: ok 28014 194: ok 28015 194: ok 28016 194: ok 28017 194: ok 28018 194: ok 28019 194: ok 28020 194: ok 28021 194: ok 28022 194: ok 28023 194: ok 28024 194: ok 28025 194: ok 28026 194: ok 28027 194: ok 28028 194: ok 28029 194: ok 28030 194: ok 28031 194: ok 28032 194: ok 28033 194: ok 28034 194: ok 28035 194: ok 28036 194: ok 28037 194: ok 28038 194: ok 28039 194: ok 28040 194: ok 28041 194: ok 28042 194: ok 28043 194: ok 28044 194: ok 28045 194: ok 28046 194: ok 28047 194: ok 28048 194: ok 28049 194: ok 28050 194: ok 28051 194: ok 28052 194: ok 28053 194: ok 28054 194: ok 28055 194: ok 28056 194: ok 28057 194: ok 28058 194: ok 28059 194: ok 28060 194: ok 28061 194: ok 28062 194: ok 28063 194: ok 28064 194: ok 28065 194: ok 28066 194: ok 28067 194: ok 28068 194: ok 28069 194: ok 28070 194: ok 28071 194: ok 28072 194: ok 28073 194: ok 28074 194: ok 28075 194: ok 28076 194: ok 28077 194: ok 28078 194: ok 28079 194: ok 28080 194: ok 28081 194: ok 28082 194: ok 28083 194: ok 28084 194: ok 28085 194: ok 28086 194: ok 28087 194: ok 28088 194: ok 28089 194: ok 28090 194: ok 28091 194: ok 28092 194: ok 28093 194: ok 28094 194: ok 28095 194: ok 28096 194: ok 28097 194: ok 28098 194: ok 28099 194: ok 28100 194: ok 28101 194: ok 28102 194: ok 28103 194: ok 28104 194: ok 28105 194: ok 28106 194: ok 28107 194: ok 28108 194: ok 28109 194: ok 28110 194: ok 28111 194: ok 28112 194: ok 28113 194: ok 28114 194: ok 28115 194: ok 28116 194: ok 28117 194: ok 28118 194: ok 28119 194: ok 28120 194: ok 28121 194: ok 28122 194: ok 28123 194: ok 28124 194: ok 28125 194: ok 28126 194: ok 28127 194: ok 28128 194: ok 28129 194: ok 28130 194: ok 28131 194: ok 28132 194: ok 28133 194: ok 28134 194: ok 28135 194: ok 28136 194: ok 28137 194: ok 28138 194: ok 28139 194: ok 28140 194: ok 28141 194: ok 28142 194: ok 28143 194: ok 28144 194: ok 28145 194: ok 28146 194: ok 28147 194: ok 28148 194: ok 28149 194: ok 28150 194: ok 28151 194: ok 28152 194: ok 28153 194: ok 28154 194: ok 28155 194: ok 28156 194: ok 28157 194: ok 28158 194: ok 28159 194: ok 28160 194: ok 28161 194: ok 28162 194: ok 28163 194: ok 28164 194: ok 28165 194: ok 28166 194: ok 28167 194: ok 28168 194: ok 28169 194: ok 28170 194: ok 28171 194: ok 28172 194: ok 28173 194: ok 28174 194: ok 28175 194: ok 28176 194: ok 28177 194: ok 28178 194: ok 28179 194: ok 28180 194: ok 28181 194: ok 28182 194: ok 28183 194: ok 28184 194: ok 28185 194: ok 28186 194: ok 28187 194: ok 28188 194: ok 28189 194: ok 28190 194: ok 28191 194: ok 28192 194: ok 28193 194: ok 28194 194: ok 28195 194: ok 28196 194: ok 28197 194: ok 28198 194: ok 28199 194: ok 28200 194: ok 28201 194: ok 28202 194: ok 28203 194: ok 28204 194: ok 28205 194: ok 28206 194: ok 28207 194: ok 28208 194: ok 28209 194: ok 28210 194: ok 28211 194: ok 28212 194: ok 28213 194: ok 28214 194: ok 28215 194: ok 28216 194: ok 28217 194: ok 28218 194: ok 28219 194: ok 28220 194: ok 28221 194: ok 28222 194: ok 28223 194: ok 28224 194: ok 28225 194: ok 28226 194: ok 28227 194: ok 28228 194: ok 28229 194: ok 28230 194: ok 28231 194: ok 28232 194: ok 28233 194: ok 28234 194: ok 28235 194: ok 28236 194: ok 28237 194: ok 28238 194: ok 28239 194: ok 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ok 29239 194: ok 29240 194: ok 29241 194: ok 29242 194: ok 29243 194: ok 29244 194: ok 29245 194: ok 29246 194: ok 29247 194: ok 29248 194: ok 29249 194: ok 29250 194: ok 29251 194: ok 29252 194: ok 29253 194: ok 29254 194: ok 29255 194: ok 29256 194: ok 29257 194: ok 29258 194: ok 29259 194: ok 29260 194: ok 29261 194: ok 29262 194: ok 29263 194: ok 29264 194: ok 29265 194: ok 29266 194: ok 29267 194: ok 29268 194: ok 29269 194: ok 29270 194: ok 29271 194: ok 29272 194: ok 29273 194: ok 29274 194: ok 29275 194: ok 29276 194: ok 29277 194: ok 29278 194: ok 29279 194: ok 29280 194: ok 29281 194: ok 29282 194: ok 29283 194: ok 29284 194: ok 29285 194: ok 29286 194: ok 29287 194: ok 29288 194: ok 29289 194: ok 29290 194: ok 29291 194: ok 29292 194: ok 29293 194: ok 29294 194: ok 29295 194: ok 29296 194: ok 29297 194: ok 29298 194: ok 29299 194: ok 29300 194: ok 29301 194: ok 29302 194: ok 29303 194: ok 29304 194: ok 29305 194: ok 29306 194: ok 29307 194: ok 29308 194: ok 29309 194: ok 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ok 29667 194: ok 29668 194: ok 29669 194: ok 29670 194: ok 29671 194: ok 29672 194: ok 29673 194: ok 29674 194: ok 29675 194: ok 29676 194: ok 29677 194: ok 29678 194: ok 29679 194: ok 29680 194: ok 29681 194: ok 29682 194: ok 29683 194: ok 29684 194: ok 29685 194: ok 29686 194: ok 29687 194: ok 29688 194: ok 29689 194: ok 29690 194: ok 29691 194: ok 29692 194: ok 29693 194: ok 29694 194: ok 29695 194: ok 29696 194: ok 29697 194: ok 29698 194: ok 29699 194: ok 29700 194: ok 29701 194: ok 29702 194: ok 29703 194: ok 29704 194: ok 29705 194: ok 29706 194: ok 29707 194: ok 29708 194: ok 29709 194: ok 29710 194: ok 29711 194: ok 29712 194: ok 29713 194: ok 29714 194: ok 29715 194: ok 29716 194: ok 29717 194: ok 29718 194: ok 29719 194: ok 29720 194: ok 29721 194: ok 29722 194: ok 29723 194: ok 29724 194: ok 29725 194: ok 29726 194: ok 29727 194: ok 29728 194: ok 29729 194: ok 29730 194: ok 29731 194: ok 29732 194: ok 29733 194: ok 29734 194: ok 29735 194: ok 29736 194: ok 29737 194: ok 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ok 30951 194: ok 30952 194: ok 30953 194: ok 30954 194: ok 30955 194: ok 30956 194: ok 30957 194: ok 30958 194: ok 30959 194: ok 30960 194: ok 30961 194: ok 30962 194: ok 30963 194: ok 30964 194: ok 30965 194: ok 30966 194: ok 30967 194: ok 30968 194: ok 30969 194: ok 30970 194: ok 30971 194: ok 30972 194: ok 30973 194: ok 30974 194: ok 30975 194: ok 30976 194: ok 30977 194: ok 30978 194: ok 30979 194: ok 30980 194: ok 30981 194: ok 30982 194: ok 30983 194: ok 30984 194: ok 30985 194: ok 30986 194: ok 30987 194: ok 30988 194: ok 30989 194: ok 30990 194: ok 30991 194: ok 30992 194: ok 30993 194: ok 30994 194: ok 30995 194: ok 30996 194: ok 30997 194: ok 30998 194: ok 30999 194: ok 31000 194: ok 31001 194: ok 31002 194: ok 31003 194: ok 31004 194: ok 31005 194: ok 31006 194: ok 31007 194: ok 31008 194: ok 31009 194: ok 31010 194: ok 31011 194: ok 31012 194: ok 31013 194: ok 31014 194: ok 31015 194: ok 31016 194: ok 31017 194: ok 31018 194: ok 31019 194: ok 31020 194: ok 31021 194: ok 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194: ok 31094 194: ok 31095 194: ok 31096 194: ok 31097 194: ok 31098 194: ok 31099 194: ok 31100 194: ok 31101 194: ok 31102 194: ok 31103 194: ok 31104 194: ok 31105 194: ok 31106 194: ok 31107 194: ok 31108 194: ok 31109 194: ok 31110 194: ok 31111 194: ok 31112 194: ok 31113 194: ok 31114 194: ok 31115 194: ok 31116 194: ok 31117 194: ok 31118 194: ok 31119 194: ok 31120 194: ok 31121 194: ok 31122 194: ok 31123 194: ok 31124 194: ok 31125 194: ok 31126 194: ok 31127 194: ok 31128 194: ok 31129 194: ok 31130 194: ok 31131 194: ok 31132 194: ok 31133 194: ok 31134 194: ok 31135 194: ok 31136 194: ok 31137 194: ok 31138 194: ok 31139 194: ok 31140 194: ok 31141 194: ok 31142 194: ok 31143 194: ok 31144 194: ok 31145 194: ok 31146 194: ok 31147 194: ok 31148 194: ok 31149 194: ok 31150 194: ok 31151 194: ok 31152 194: ok 31153 194: ok 31154 194: ok 31155 194: ok 31156 194: ok 31157 194: ok 31158 194: ok 31159 194: ok 31160 194: ok 31161 194: ok 31162 194: ok 31163 194: ok 31164 194: ok 31165 194: ok 31166 194: ok 31167 194: ok 31168 194: ok 31169 194: ok 31170 194: ok 31171 194: ok 31172 194: ok 31173 194: ok 31174 194: ok 31175 194: ok 31176 194: ok 31177 194: ok 31178 194: ok 31179 194: ok 31180 194: ok 31181 194: ok 31182 194: ok 31183 194: ok 31184 194: ok 31185 194: ok 31186 194: ok 31187 194: ok 31188 194: ok 31189 194: ok 31190 194: ok 31191 194: ok 31192 194: ok 31193 194: ok 31194 194: ok 31195 194: ok 31196 194: ok 31197 194: ok 31198 194: ok 31199 194: ok 31200 194: ok 31201 194: ok 31202 194: ok 31203 194: ok 31204 194: ok 31205 194: ok 31206 194: ok 31207 194: ok 31208 194: ok 31209 194: ok 31210 194: ok 31211 194: ok 31212 194: ok 31213 194: ok 31214 194: ok 31215 194: ok 31216 194: ok 31217 194: ok 31218 194: ok 31219 194: ok 31220 194: ok 31221 194: ok 31222 194: ok 31223 194: ok 31224 194: ok 31225 194: ok 31226 194: ok 31227 194: ok 31228 194: ok 31229 194: ok 31230 194: ok 31231 194: ok 31232 194: ok 31233 194: ok 31234 194: ok 31235 194: ok 31236 194: ok 31237 194: ok 31238 194: ok 31239 194: ok 31240 194: ok 31241 194: ok 31242 194: ok 31243 194: ok 31244 194: ok 31245 194: ok 31246 194: ok 31247 194: ok 31248 194: ok 31249 194: ok 31250 194: ok 31251 194: ok 31252 194: ok 31253 194: ok 31254 194: ok 31255 194: ok 31256 194: ok 31257 194: ok 31258 194: ok 31259 194: ok 31260 194: ok 31261 194: ok 31262 194: ok 31263 194: ok 31264 194: ok 31265 194: ok 31266 194: ok 31267 194: ok 31268 194: ok 31269 194: ok 31270 194: ok 31271 194: ok 31272 194: ok 31273 194: ok 31274 194: ok 31275 194: ok 31276 194: ok 31277 194: ok 31278 194: ok 31279 194: ok 31280 194: ok 31281 194: ok 31282 194: ok 31283 194: ok 31284 194: ok 31285 194: ok 31286 194: ok 31287 194: ok 31288 194: ok 31289 194: ok 31290 194: ok 31291 194: ok 31292 194: ok 31293 194: ok 31294 194: ok 31295 194: ok 31296 194: ok 31297 194: ok 31298 194: ok 31299 194: ok 31300 194: ok 31301 194: ok 31302 194: ok 31303 194: ok 31304 194: ok 31305 194: ok 31306 194: ok 31307 194: ok 31308 194: ok 31309 194: ok 31310 194: ok 31311 194: ok 31312 194: ok 31313 194: ok 31314 194: ok 31315 194: ok 31316 194: ok 31317 194: ok 31318 194: ok 31319 194: ok 31320 194: ok 31321 194: ok 31322 194: ok 31323 194: ok 31324 194: ok 31325 194: ok 31326 194: ok 31327 194: ok 31328 194: ok 31329 194: ok 31330 194: ok 31331 194: ok 31332 194: ok 31333 194: ok 31334 194: ok 31335 194: ok 31336 194: ok 31337 194: ok 31338 194: ok 31339 194: ok 31340 194: ok 31341 194: ok 31342 194: ok 31343 194: ok 31344 194: ok 31345 194: ok 31346 194: ok 31347 194: ok 31348 194: ok 31349 194: ok 31350 194: ok 31351 194: ok 31352 194: ok 31353 194: ok 31354 194: ok 31355 194: ok 31356 194: ok 31357 194: ok 31358 194: ok 31359 194: ok 31360 194: ok 31361 194: ok 31362 194: ok 31363 194: ok 31364 194: ok 31365 194: ok 31366 194: ok 31367 194: ok 31368 194: ok 31369 194: ok 31370 194: ok 31371 194: ok 31372 194: ok 31373 194: ok 31374 194: ok 31375 194: ok 31376 194: ok 31377 194: ok 31378 194: ok 31379 194: ok 31380 194: ok 31381 194: ok 31382 194: ok 31383 194: ok 31384 194: ok 31385 194: ok 31386 194: ok 31387 194: ok 31388 194: ok 31389 194: ok 31390 194: ok 31391 194: ok 31392 194: ok 31393 194: ok 31394 194: ok 31395 194: ok 31396 194: ok 31397 194: ok 31398 194: ok 31399 194: ok 31400 194: ok 31401 194: ok 31402 194: ok 31403 194: ok 31404 194: ok 31405 194: ok 31406 194: ok 31407 194: ok 31408 194: ok 31409 194: ok 31410 194: ok 31411 194: ok 31412 194: ok 31413 194: ok 31414 194: ok 31415 194: ok 31416 194: ok 31417 194: ok 31418 194: ok 31419 194: ok 31420 194: ok 31421 194: ok 31422 194: ok 31423 194: ok 31424 194: ok 31425 194: ok 31426 194: ok 31427 194: ok 31428 194: ok 31429 194: ok 31430 194: ok 31431 194: ok 31432 194: ok 31433 194: ok 31434 194: ok 31435 194: ok 31436 194: ok 31437 194: ok 31438 194: ok 31439 194: ok 31440 194: ok 31441 194: ok 31442 194: ok 31443 194: ok 31444 194: ok 31445 194: ok 31446 194: ok 31447 194: ok 31448 194: ok 31449 194: ok 31450 194: ok 31451 194: ok 31452 194: ok 31453 194: ok 31454 194: ok 31455 194: ok 31456 194: ok 31457 194: ok 31458 194: ok 31459 194: ok 31460 194: ok 31461 194: ok 31462 194: ok 31463 194: ok 31464 194: ok 31465 194: ok 31466 194: ok 31467 194: ok 31468 194: ok 31469 194: ok 31470 194: ok 31471 194: ok 31472 194: ok 31473 194: ok 31474 194: ok 31475 194: ok 31476 194: ok 31477 194: ok 31478 194: ok 31479 194: ok 31480 194: ok 31481 194: ok 31482 194: ok 31483 194: ok 31484 194: ok 31485 194: ok 31486 194: ok 31487 194: ok 31488 194: ok 31489 194: ok 31490 194: ok 31491 194: ok 31492 194: ok 31493 194: ok 31494 194: ok 31495 194: ok 31496 194: ok 31497 194: ok 31498 194: ok 31499 194: ok 31500 194: ok 31501 194: ok 31502 194: ok 31503 194: ok 31504 194: ok 31505 194: ok 31506 194: ok 31507 194: ok 31508 194: ok 31509 194: ok 31510 194: ok 31511 194: ok 31512 194: ok 31513 194: ok 31514 194: ok 31515 194: ok 31516 194: ok 31517 194: ok 31518 194: ok 31519 194: ok 31520 194: ok 31521 194: ok 31522 194: ok 31523 194: ok 31524 194: ok 31525 194: ok 31526 194: ok 31527 194: ok 31528 194: ok 31529 194: ok 31530 194: ok 31531 194: ok 31532 194: ok 31533 194: ok 31534 194: ok 31535 194: ok 31536 194: ok 31537 194: ok 31538 194: ok 31539 194: ok 31540 194: ok 31541 194: ok 31542 194: ok 31543 194: ok 31544 194: ok 31545 194: ok 31546 194: ok 31547 194: ok 31548 194: ok 31549 194: ok 31550 194: ok 31551 194: ok 31552 194: ok 31553 194: ok 31554 194: ok 31555 194: ok 31556 194: ok 31557 194: ok 31558 194: ok 31559 194: ok 31560 194: ok 31561 194: ok 31562 194: ok 31563 194: ok 31564 194: ok 31565 194: ok 31566 194: ok 31567 194: ok 31568 194: ok 31569 194: ok 31570 194: ok 31571 194: ok 31572 194: ok 31573 194: ok 31574 194: ok 31575 194: ok 31576 194: ok 31577 194: ok 31578 194: ok 31579 194: ok 31580 194: ok 31581 194: ok 31582 194: ok 31583 194: ok 31584 194: ok 31585 194: ok 31586 194: ok 31587 194: ok 31588 194: ok 31589 194: ok 31590 194: ok 31591 194: ok 31592 194: ok 31593 194: ok 31594 194: ok 31595 194: ok 31596 194: ok 31597 194: ok 31598 194: ok 31599 194: ok 31600 194: ok 31601 194: ok 31602 194: ok 31603 194: ok 31604 194: ok 31605 194: ok 31606 194: ok 31607 194: ok 31608 194: ok 31609 194: ok 31610 194: ok 31611 194: ok 31612 194: ok 31613 194: ok 31614 194: ok 31615 194: ok 31616 194: ok 31617 194: ok 31618 194: ok 31619 194: ok 31620 194: ok 31621 194: ok 31622 194: ok 31623 194: ok 31624 194: ok 31625 194: ok 31626 194: ok 31627 194: ok 31628 194: ok 31629 194: ok 31630 194: ok 31631 194: ok 31632 194: ok 31633 194: ok 31634 194: ok 31635 194: ok 31636 194: ok 31637 194: ok 31638 194: ok 31639 194: ok 31640 194: ok 31641 194: ok 31642 194: ok 31643 194: ok 31644 194: ok 31645 194: ok 31646 194: ok 31647 194: ok 31648 194: ok 31649 194: ok 31650 194: ok 31651 194: ok 31652 194: ok 31653 194: ok 31654 194: ok 31655 194: ok 31656 194: ok 31657 194: ok 31658 194: ok 31659 194: ok 31660 194: ok 31661 194: ok 31662 194: ok 31663 194: ok 31664 194: ok 31665 194: ok 31666 194: ok 31667 194: ok 31668 194: ok 31669 194: ok 31670 194: ok 31671 194: ok 31672 194: ok 31673 194: ok 31674 194: ok 31675 194: ok 31676 194: ok 31677 194: ok 31678 194: ok 31679 194: ok 31680 194: ok 31681 194: ok 31682 194: ok 31683 194: ok 31684 194: ok 31685 194: ok 31686 194: ok 31687 194: ok 31688 194: ok 31689 194: ok 31690 194: ok 31691 194: ok 31692 194: ok 31693 194: ok 31694 194: ok 31695 194: ok 31696 194: ok 31697 194: ok 31698 194: ok 31699 194: ok 31700 194: ok 31701 194: ok 31702 194: ok 31703 194: ok 31704 194: ok 31705 194: ok 31706 194: ok 31707 194: ok 31708 194: ok 31709 194: ok 31710 194: ok 31711 194: ok 31712 194: ok 31713 194: ok 31714 194: ok 31715 194: ok 31716 194: ok 31717 194: ok 31718 194: ok 31719 194: ok 31720 194: ok 31721 194: ok 31722 194: ok 31723 194: ok 31724 194: ok 31725 194: ok 31726 194: ok 31727 194: ok 31728 194: ok 31729 194: ok 31730 194: ok 31731 194: ok 31732 194: ok 31733 194: ok 31734 194: ok 31735 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ok 31807 194: ok 31808 194: ok 31809 194: ok 31810 194: ok 31811 194: ok 31812 194: ok 31813 194: ok 31814 194: ok 31815 194: ok 31816 194: ok 31817 194: ok 31818 194: ok 31819 194: ok 31820 194: ok 31821 194: ok 31822 194: ok 31823 194: ok 31824 194: ok 31825 194: ok 31826 194: ok 31827 194: ok 31828 194: ok 31829 194: ok 31830 194: ok 31831 194: ok 31832 194: ok 31833 194: ok 31834 194: ok 31835 194: ok 31836 194: ok 31837 194: ok 31838 194: ok 31839 194: ok 31840 194: ok 31841 194: ok 31842 194: ok 31843 194: ok 31844 194: ok 31845 194: ok 31846 194: ok 31847 194: ok 31848 194: ok 31849 194: ok 31850 194: ok 31851 194: ok 31852 194: ok 31853 194: ok 31854 194: ok 31855 194: ok 31856 194: ok 31857 194: ok 31858 194: ok 31859 194: ok 31860 194: ok 31861 194: ok 31862 194: ok 31863 194: ok 31864 194: ok 31865 194: ok 31866 194: ok 31867 194: ok 31868 194: ok 31869 194: ok 31870 194: ok 31871 194: ok 31872 194: ok 31873 194: ok 31874 194: ok 31875 194: ok 31876 194: ok 31877 194: ok 31878 194: ok 31879 194: ok 31880 194: ok 31881 194: ok 31882 194: ok 31883 194: ok 31884 194: ok 31885 194: ok 31886 194: ok 31887 194: ok 31888 194: ok 31889 194: ok 31890 194: ok 31891 194: ok 31892 194: ok 31893 194: ok 31894 194: ok 31895 194: ok 31896 194: ok 31897 194: ok 31898 194: ok 31899 194: ok 31900 194: ok 31901 194: ok 31902 194: ok 31903 194: ok 31904 194: ok 31905 194: ok 31906 194: ok 31907 194: ok 31908 194: ok 31909 194: ok 31910 194: ok 31911 194: ok 31912 194: ok 31913 194: ok 31914 194: ok 31915 194: ok 31916 194: ok 31917 194: ok 31918 194: ok 31919 194: ok 31920 194: ok 31921 194: ok 31922 194: ok 31923 194: ok 31924 194: ok 31925 194: ok 31926 194: ok 31927 194: ok 31928 194: ok 31929 194: ok 31930 194: ok 31931 194: ok 31932 194: ok 31933 194: ok 31934 194: ok 31935 194: ok 31936 194: ok 31937 194: ok 31938 194: ok 31939 194: ok 31940 194: ok 31941 194: ok 31942 194: ok 31943 194: ok 31944 194: ok 31945 194: ok 31946 194: ok 31947 194: ok 31948 194: ok 31949 194: ok 31950 194: ok 31951 194: ok 31952 194: ok 31953 194: ok 31954 194: ok 31955 194: ok 31956 194: ok 31957 194: ok 31958 194: ok 31959 194: ok 31960 194: ok 31961 194: ok 31962 194: ok 31963 194: ok 31964 194: ok 31965 194: ok 31966 194: ok 31967 194: ok 31968 194: ok 31969 194: ok 31970 194: ok 31971 194: ok 31972 194: ok 31973 194: ok 31974 194: ok 31975 194: ok 31976 194: ok 31977 194: ok 31978 194: ok 31979 194: ok 31980 194: ok 31981 194: ok 31982 194: ok 31983 194: ok 31984 194: ok 31985 194: ok 31986 194: ok 31987 194: ok 31988 194: ok 31989 194: ok 31990 194: ok 31991 194: ok 31992 194: ok 31993 194: ok 31994 194: ok 31995 194: ok 31996 194: ok 31997 194: ok 31998 194: ok 31999 194: ok 32000 194: ok 32001 194: ok 32002 194: ok 32003 194: ok 32004 194: ok 32005 194: ok 32006 194: ok 32007 194: ok 32008 194: ok 32009 194: ok 32010 194: ok 32011 194: ok 32012 194: ok 32013 194: ok 32014 194: ok 32015 194: ok 32016 194: ok 32017 194: ok 32018 194: ok 32019 194: ok 32020 194: ok 32021 194: ok 32022 194: ok 32023 194: ok 32024 194: ok 32025 194: ok 32026 194: ok 32027 194: ok 32028 194: ok 32029 194: ok 32030 194: ok 32031 194: ok 32032 194: ok 32033 194: ok 32034 194: ok 32035 194: ok 32036 194: ok 32037 194: ok 32038 194: ok 32039 194: ok 32040 194: ok 32041 194: ok 32042 194: ok 32043 194: ok 32044 194: ok 32045 194: ok 32046 194: ok 32047 194: ok 32048 194: ok 32049 194: ok 32050 194: ok 32051 194: ok 32052 194: ok 32053 194: ok 32054 194: ok 32055 194: ok 32056 194: ok 32057 194: ok 32058 194: ok 32059 194: ok 32060 194: ok 32061 194: ok 32062 194: ok 32063 194: ok 32064 194: ok 32065 194: ok 32066 194: ok 32067 194: ok 32068 194: ok 32069 194: ok 32070 194: ok 32071 194: ok 32072 194: ok 32073 194: ok 32074 194: ok 32075 194: ok 32076 194: ok 32077 194: ok 32078 194: ok 32079 194: ok 32080 194: ok 32081 194: ok 32082 194: ok 32083 194: ok 32084 194: ok 32085 194: ok 32086 194: ok 32087 194: ok 32088 194: ok 32089 194: ok 32090 194: ok 32091 194: ok 32092 194: ok 32093 194: ok 32094 194: ok 32095 194: ok 32096 194: ok 32097 194: ok 32098 194: ok 32099 194: ok 32100 194: ok 32101 194: ok 32102 194: ok 32103 194: ok 32104 194: ok 32105 194: ok 32106 194: ok 32107 194: ok 32108 194: ok 32109 194: ok 32110 194: ok 32111 194: ok 32112 194: ok 32113 194: ok 32114 194: ok 32115 194: ok 32116 194: ok 32117 194: ok 32118 194: ok 32119 194: ok 32120 194: ok 32121 194: ok 32122 194: ok 32123 194: ok 32124 194: ok 32125 194: ok 32126 194: ok 32127 194: ok 32128 194: ok 32129 194: ok 32130 194: ok 32131 194: ok 32132 194: ok 32133 194: ok 32134 194: ok 32135 194: ok 32136 194: ok 32137 194: ok 32138 194: ok 32139 194: ok 32140 194: ok 32141 194: ok 32142 194: ok 32143 194: ok 32144 194: ok 32145 194: ok 32146 194: ok 32147 194: ok 32148 194: ok 32149 194: ok 32150 194: ok 32151 194: ok 32152 194: ok 32153 194: ok 32154 194: ok 32155 194: ok 32156 194: ok 32157 194: ok 32158 194: ok 32159 194: ok 32160 194: ok 32161 194: ok 32162 194: ok 32163 194: ok 32164 194: ok 32165 194: ok 32166 194: ok 32167 194: ok 32168 194: ok 32169 194: ok 32170 194: ok 32171 194: ok 32172 194: ok 32173 194: ok 32174 194: ok 32175 194: ok 32176 194: ok 32177 194: ok 32178 194: ok 32179 194: ok 32180 194: ok 32181 194: ok 32182 194: ok 32183 194: ok 32184 194: ok 32185 194: ok 32186 194: ok 32187 194: ok 32188 194: ok 32189 194: ok 32190 194: ok 32191 194: ok 32192 194: ok 32193 194: ok 32194 194: ok 32195 194: ok 32196 194: ok 32197 194: ok 32198 194: ok 32199 194: ok 32200 194: ok 32201 194: ok 32202 194: ok 32203 194: ok 32204 194: ok 32205 194: ok 32206 194: ok 32207 194: ok 32208 194: ok 32209 194: ok 32210 194: ok 32211 194: ok 32212 194: ok 32213 194: ok 32214 194: ok 32215 194: ok 32216 194: ok 32217 194: ok 32218 194: ok 32219 194: ok 32220 194: ok 32221 194: ok 32222 194: ok 32223 194: ok 32224 194: ok 32225 194: ok 32226 194: ok 32227 194: ok 32228 194: ok 32229 194: ok 32230 194: ok 32231 194: ok 32232 194: ok 32233 194: ok 32234 194: ok 32235 194: ok 32236 194: ok 32237 194: ok 32238 194: ok 32239 194: ok 32240 194: ok 32241 194: ok 32242 194: ok 32243 194: ok 32244 194: ok 32245 194: ok 32246 194: ok 32247 194: ok 32248 194: ok 32249 194: ok 32250 194: ok 32251 194: ok 32252 194: ok 32253 194: ok 32254 194: ok 32255 194: ok 32256 194: ok 32257 194: ok 32258 194: ok 32259 194: ok 32260 194: ok 32261 194: ok 32262 194: ok 32263 194: ok 32264 194: ok 32265 194: ok 32266 194: ok 32267 194: ok 32268 194: ok 32269 194: ok 32270 194: ok 32271 194: ok 32272 194: ok 32273 194: ok 32274 194: ok 32275 194: ok 32276 194: ok 32277 194: ok 32278 194: ok 32279 194: ok 32280 194: ok 32281 194: ok 32282 194: ok 32283 194: ok 32284 194: ok 32285 194: ok 32286 194: ok 32287 194: ok 32288 194: ok 32289 194: ok 32290 194: ok 32291 194: ok 32292 194: ok 32293 194: ok 32294 194: ok 32295 194: ok 32296 194: ok 32297 194: ok 32298 194: ok 32299 194: ok 32300 194: ok 32301 194: ok 32302 194: ok 32303 194: ok 32304 194: ok 32305 194: ok 32306 194: ok 32307 194: ok 32308 194: ok 32309 194: ok 32310 194: ok 32311 194: ok 32312 194: ok 32313 194: ok 32314 194: ok 32315 194: ok 32316 194: ok 32317 194: ok 32318 194: ok 32319 194: ok 32320 194: ok 32321 194: ok 32322 194: ok 32323 194: ok 32324 194: ok 32325 194: ok 32326 194: ok 32327 194: ok 32328 194: ok 32329 194: ok 32330 194: ok 32331 194: ok 32332 194: ok 32333 194: ok 32334 194: ok 32335 194: ok 32336 194: ok 32337 194: ok 32338 194: ok 32339 194: ok 32340 194: ok 32341 194: ok 32342 194: ok 32343 194: ok 32344 194: ok 32345 194: ok 32346 194: ok 32347 194: ok 32348 194: ok 32349 194: ok 32350 194: ok 32351 194: ok 32352 194: ok 32353 194: ok 32354 194: ok 32355 194: ok 32356 194: ok 32357 194: ok 32358 194: ok 32359 194: ok 32360 194: ok 32361 194: ok 32362 194: ok 32363 194: ok 32364 194: ok 32365 194: ok 32366 194: ok 32367 194: ok 32368 194: ok 32369 194: ok 32370 194: ok 32371 194: ok 32372 194: ok 32373 194: ok 32374 194: ok 32375 194: ok 32376 194: ok 32377 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ok 32449 194: ok 32450 194: ok 32451 194: ok 32452 194: ok 32453 194: ok 32454 194: ok 32455 194: ok 32456 194: ok 32457 194: ok 32458 194: ok 32459 194: ok 32460 194: ok 32461 194: ok 32462 194: ok 32463 194: ok 32464 194: ok 32465 194: ok 32466 194: ok 32467 194: ok 32468 194: ok 32469 194: ok 32470 194: ok 32471 194: ok 32472 194: ok 32473 194: ok 32474 194: ok 32475 194: ok 32476 194: ok 32477 194: ok 32478 194: ok 32479 194: ok 32480 194: ok 32481 194: ok 32482 194: ok 32483 194: ok 32484 194: ok 32485 194: ok 32486 194: ok 32487 194: ok 32488 194: ok 32489 194: ok 32490 194: ok 32491 194: ok 32492 194: ok 32493 194: ok 32494 194: ok 32495 194: ok 32496 194: ok 32497 194: ok 32498 194: ok 32499 194: ok 32500 194: ok 32501 194: ok 32502 194: ok 32503 194: ok 32504 194: ok 32505 194: ok 32506 194: ok 32507 194: ok 32508 194: ok 32509 194: ok 32510 194: ok 32511 194: ok 32512 194: ok 32513 194: ok 32514 194: ok 32515 194: ok 32516 194: ok 32517 194: ok 32518 194: ok 32519 194: ok 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ok 33947 194: ok 33948 194: ok 33949 194: ok 33950 194: ok 33951 194: ok 33952 194: ok 33953 194: ok 33954 194: ok 33955 194: ok 33956 194: ok 33957 194: ok 33958 194: ok 33959 194: ok 33960 194: ok 33961 194: ok 33962 194: ok 33963 194: ok 33964 194: ok 33965 194: ok 33966 194: ok 33967 194: ok 33968 194: ok 33969 194: ok 33970 194: ok 33971 194: ok 33972 194: ok 33973 194: ok 33974 194: ok 33975 194: ok 33976 194: ok 33977 194: ok 33978 194: ok 33979 194: ok 33980 194: ok 33981 194: ok 33982 194: ok 33983 194: ok 33984 194: ok 33985 194: ok 33986 194: ok 33987 194: ok 33988 194: ok 33989 194: ok 33990 194: ok 33991 194: ok 33992 194: ok 33993 194: ok 33994 194: ok 33995 194: ok 33996 194: ok 33997 194: ok 33998 194: ok 33999 194: ok 34000 194: ok 34001 194: ok 34002 194: ok 34003 194: ok 34004 194: ok 34005 194: ok 34006 194: ok 34007 194: ok 34008 194: ok 34009 194: ok 34010 194: ok 34011 194: ok 34012 194: ok 34013 194: ok 34014 194: ok 34015 194: ok 34016 194: ok 34017 194: ok 34018 194: ok 34019 194: ok 34020 194: ok 34021 194: ok 34022 194: ok 34023 194: ok 34024 194: ok 34025 194: ok 34026 194: ok 34027 194: ok 34028 194: ok 34029 194: ok 34030 194: ok 34031 194: ok 34032 194: ok 34033 194: ok 34034 194: ok 34035 194: ok 34036 194: ok 34037 194: ok 34038 194: ok 34039 194: ok 34040 194: ok 34041 194: ok 34042 194: ok 34043 194: ok 34044 194: ok 34045 194: ok 34046 194: ok 34047 194: ok 34048 194: ok 34049 194: ok 34050 194: ok 34051 194: ok 34052 194: ok 34053 194: ok 34054 194: ok 34055 194: ok 34056 194: ok 34057 194: ok 34058 194: ok 34059 194: ok 34060 194: ok 34061 194: ok 34062 194: ok 34063 194: ok 34064 194: ok 34065 194: ok 34066 194: ok 34067 194: ok 34068 194: ok 34069 194: ok 34070 194: ok 34071 194: ok 34072 194: ok 34073 194: ok 34074 194: ok 34075 194: ok 34076 194: ok 34077 194: ok 34078 194: ok 34079 194: ok 34080 194: ok 34081 194: ok 34082 194: ok 34083 194: ok 34084 194: ok 34085 194: ok 34086 194: ok 34087 194: ok 34088 194: ok 34089 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ok 34161 194: ok 34162 194: ok 34163 194: ok 34164 194: ok 34165 194: ok 34166 194: ok 34167 194: ok 34168 194: ok 34169 194: ok 34170 194: ok 34171 194: ok 34172 194: ok 34173 194: ok 34174 194: ok 34175 194: ok 34176 194: ok 34177 194: ok 34178 194: ok 34179 194: ok 34180 194: ok 34181 194: ok 34182 194: ok 34183 194: ok 34184 194: ok 34185 194: ok 34186 194: ok 34187 194: ok 34188 194: ok 34189 194: ok 34190 194: ok 34191 194: ok 34192 194: ok 34193 194: ok 34194 194: ok 34195 194: ok 34196 194: ok 34197 194: ok 34198 194: ok 34199 194: ok 34200 194: ok 34201 194: ok 34202 194: ok 34203 194: ok 34204 194: ok 34205 194: ok 34206 194: ok 34207 194: ok 34208 194: ok 34209 194: ok 34210 194: ok 34211 194: ok 34212 194: ok 34213 194: ok 34214 194: ok 34215 194: ok 34216 194: ok 34217 194: ok 34218 194: ok 34219 194: ok 34220 194: ok 34221 194: ok 34222 194: ok 34223 194: ok 34224 194: ok 34225 194: ok 34226 194: ok 34227 194: ok 34228 194: ok 34229 194: ok 34230 194: ok 34231 194: ok 34232 194: ok 34233 194: ok 34234 194: ok 34235 194: ok 34236 194: ok 34237 194: ok 34238 194: ok 34239 194: ok 34240 194: ok 34241 194: ok 34242 194: ok 34243 194: ok 34244 194: ok 34245 194: ok 34246 194: ok 34247 194: ok 34248 194: ok 34249 194: ok 34250 194: ok 34251 194: ok 34252 194: ok 34253 194: ok 34254 194: ok 34255 194: ok 34256 194: ok 34257 194: ok 34258 194: ok 34259 194: ok 34260 194: ok 34261 194: ok 34262 194: ok 34263 194: ok 34264 194: ok 34265 194: ok 34266 194: ok 34267 194: ok 34268 194: ok 34269 194: ok 34270 194: ok 34271 194: ok 34272 194: ok 34273 194: ok 34274 194: ok 34275 194: ok 34276 194: ok 34277 194: ok 34278 194: ok 34279 194: ok 34280 194: ok 34281 194: ok 34282 194: ok 34283 194: ok 34284 194: ok 34285 194: ok 34286 194: ok 34287 194: ok 34288 194: ok 34289 194: ok 34290 194: ok 34291 194: ok 34292 194: ok 34293 194: ok 34294 194: ok 34295 194: ok 34296 194: ok 34297 194: ok 34298 194: ok 34299 194: ok 34300 194: ok 34301 194: ok 34302 194: ok 34303 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ok 34375 194: ok 34376 194: ok 34377 194: ok 34378 194: ok 34379 194: ok 34380 194: ok 34381 194: ok 34382 194: ok 34383 194: ok 34384 194: ok 34385 194: ok 34386 194: ok 34387 194: ok 34388 194: ok 34389 194: ok 34390 194: ok 34391 194: ok 34392 194: ok 34393 194: ok 34394 194: ok 34395 194: ok 34396 194: ok 34397 194: ok 34398 194: ok 34399 194: ok 34400 194: ok 34401 194: ok 34402 194: ok 34403 194: ok 34404 194: ok 34405 194: ok 34406 194: ok 34407 194: ok 34408 194: ok 34409 194: ok 34410 194: ok 34411 194: ok 34412 194: ok 34413 194: ok 34414 194: ok 34415 194: ok 34416 194: ok 34417 194: ok 34418 194: ok 34419 194: ok 34420 194: ok 34421 194: ok 34422 194: ok 34423 194: ok 34424 194: ok 34425 194: ok 34426 194: ok 34427 194: ok 34428 194: ok 34429 194: ok 34430 194: ok 34431 194: ok 34432 194: ok 34433 194: ok 34434 194: ok 34435 194: ok 34436 194: ok 34437 194: ok 34438 194: ok 34439 194: ok 34440 194: ok 34441 194: ok 34442 194: ok 34443 194: ok 34444 194: ok 34445 194: ok 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ok 34589 194: ok 34590 194: ok 34591 194: ok 34592 194: ok 34593 194: ok 34594 194: ok 34595 194: ok 34596 194: ok 34597 194: ok 34598 194: ok 34599 194: ok 34600 194: ok 34601 194: ok 34602 194: ok 34603 194: ok 34604 194: ok 34605 194: ok 34606 194: ok 34607 194: ok 34608 194: ok 34609 194: ok 34610 194: ok 34611 194: ok 34612 194: ok 34613 194: ok 34614 194: ok 34615 194: ok 34616 194: ok 34617 194: ok 34618 194: ok 34619 194: ok 34620 194: ok 34621 194: ok 34622 194: ok 34623 194: ok 34624 194: ok 34625 194: ok 34626 194: ok 34627 194: ok 34628 194: ok 34629 194: ok 34630 194: ok 34631 194: ok 34632 194: ok 34633 194: ok 34634 194: ok 34635 194: ok 34636 194: ok 34637 194: ok 34638 194: ok 34639 194: ok 34640 194: ok 34641 194: ok 34642 194: ok 34643 194: ok 34644 194: ok 34645 194: ok 34646 194: ok 34647 194: ok 34648 194: ok 34649 194: ok 34650 194: ok 34651 194: ok 34652 194: ok 34653 194: ok 34654 194: ok 34655 194: ok 34656 194: ok 34657 194: ok 34658 194: ok 34659 194: ok 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ok 34803 194: ok 34804 194: ok 34805 194: ok 34806 194: ok 34807 194: ok 34808 194: ok 34809 194: ok 34810 194: ok 34811 194: ok 34812 194: ok 34813 194: ok 34814 194: ok 34815 194: ok 34816 194: ok 34817 194: ok 34818 194: ok 34819 194: ok 34820 194: ok 34821 194: ok 34822 194: ok 34823 194: ok 34824 194: ok 34825 194: ok 34826 194: ok 34827 194: ok 34828 194: ok 34829 194: ok 34830 194: ok 34831 194: ok 34832 194: ok 34833 194: ok 34834 194: ok 34835 194: ok 34836 194: ok 34837 194: ok 34838 194: ok 34839 194: ok 34840 194: ok 34841 194: ok 34842 194: ok 34843 194: ok 34844 194: ok 34845 194: ok 34846 194: ok 34847 194: ok 34848 194: ok 34849 194: ok 34850 194: ok 34851 194: ok 34852 194: ok 34853 194: ok 34854 194: ok 34855 194: ok 34856 194: ok 34857 194: ok 34858 194: ok 34859 194: ok 34860 194: ok 34861 194: ok 34862 194: ok 34863 194: ok 34864 194: ok 34865 194: ok 34866 194: ok 34867 194: ok 34868 194: ok 34869 194: ok 34870 194: ok 34871 194: ok 34872 194: ok 34873 194: ok 34874 194: ok 34875 194: ok 34876 194: ok 34877 194: ok 34878 194: ok 34879 194: ok 34880 194: ok 34881 194: ok 34882 194: ok 34883 194: ok 34884 194: ok 34885 194: ok 34886 194: ok 34887 194: ok 34888 194: ok 34889 194: ok 34890 194: ok 34891 194: ok 34892 194: ok 34893 194: ok 34894 194: ok 34895 194: ok 34896 194: ok 34897 194: ok 34898 194: ok 34899 194: ok 34900 194: ok 34901 194: ok 34902 194: ok 34903 194: ok 34904 194: ok 34905 194: ok 34906 194: ok 34907 194: ok 34908 194: ok 34909 194: ok 34910 194: ok 34911 194: ok 34912 194: ok 34913 194: ok 34914 194: ok 34915 194: ok 34916 194: ok 34917 194: ok 34918 194: ok 34919 194: ok 34920 194: ok 34921 194: ok 34922 194: ok 34923 194: ok 34924 194: ok 34925 194: ok 34926 194: ok 34927 194: ok 34928 194: ok 34929 194: ok 34930 194: ok 34931 194: ok 34932 194: ok 34933 194: ok 34934 194: ok 34935 194: ok 34936 194: ok 34937 194: ok 34938 194: ok 34939 194: ok 34940 194: ok 34941 194: ok 34942 194: ok 34943 194: ok 34944 194: ok 34945 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ok 35231 194: ok 35232 194: ok 35233 194: ok 35234 194: ok 35235 194: ok 35236 194: ok 35237 194: ok 35238 194: ok 35239 194: ok 35240 194: ok 35241 194: ok 35242 194: ok 35243 194: ok 35244 194: ok 35245 194: ok 35246 194: ok 35247 194: ok 35248 194: ok 35249 194: ok 35250 194: ok 35251 194: ok 35252 194: ok 35253 194: ok 35254 194: ok 35255 194: ok 35256 194: ok 35257 194: ok 35258 194: ok 35259 194: ok 35260 194: ok 35261 194: ok 35262 194: ok 35263 194: ok 35264 194: ok 35265 194: ok 35266 194: ok 35267 194: ok 35268 194: ok 35269 194: ok 35270 194: ok 35271 194: ok 35272 194: ok 35273 194: ok 35274 194: ok 35275 194: ok 35276 194: ok 35277 194: ok 35278 194: ok 35279 194: ok 35280 194: ok 35281 194: ok 35282 194: ok 35283 194: ok 35284 194: ok 35285 194: ok 35286 194: ok 35287 194: ok 35288 194: ok 35289 194: ok 35290 194: ok 35291 194: ok 35292 194: ok 35293 194: ok 35294 194: ok 35295 194: ok 35296 194: ok 35297 194: ok 35298 194: ok 35299 194: ok 35300 194: ok 35301 194: ok 35302 194: ok 35303 194: ok 35304 194: ok 35305 194: ok 35306 194: ok 35307 194: ok 35308 194: ok 35309 194: ok 35310 194: ok 35311 194: ok 35312 194: ok 35313 194: ok 35314 194: ok 35315 194: ok 35316 194: ok 35317 194: ok 35318 194: ok 35319 194: ok 35320 194: ok 35321 194: ok 35322 194: ok 35323 194: ok 35324 194: ok 35325 194: ok 35326 194: ok 35327 194: ok 35328 194: ok 35329 194: ok 35330 194: ok 35331 194: ok 35332 194: ok 35333 194: ok 35334 194: ok 35335 194: ok 35336 194: ok 35337 194: ok 35338 194: ok 35339 194: ok 35340 194: ok 35341 194: ok 35342 194: ok 35343 194: ok 35344 194: ok 35345 194: ok 35346 194: ok 35347 194: ok 35348 194: ok 35349 194: ok 35350 194: ok 35351 194: ok 35352 194: ok 35353 194: ok 35354 194: ok 35355 194: ok 35356 194: ok 35357 194: ok 35358 194: ok 35359 194: ok 35360 194: ok 35361 194: ok 35362 194: ok 35363 194: ok 35364 194: ok 35365 194: ok 35366 194: ok 35367 194: ok 35368 194: ok 35369 194: ok 35370 194: ok 35371 194: ok 35372 194: ok 35373 194: ok 35374 194: ok 35375 194: ok 35376 194: ok 35377 194: ok 35378 194: ok 35379 194: ok 35380 194: ok 35381 194: ok 35382 194: ok 35383 194: ok 35384 194: ok 35385 194: ok 35386 194: ok 35387 194: ok 35388 194: ok 35389 194: ok 35390 194: ok 35391 194: ok 35392 194: ok 35393 194: ok 35394 194: ok 35395 194: ok 35396 194: ok 35397 194: ok 35398 194: ok 35399 194: ok 35400 194: ok 35401 194: ok 35402 194: ok 35403 194: ok 35404 194: ok 35405 194: ok 35406 194: ok 35407 194: ok 35408 194: ok 35409 194: ok 35410 194: ok 35411 194: ok 35412 194: ok 35413 194: ok 35414 194: ok 35415 194: ok 35416 194: ok 35417 194: ok 35418 194: ok 35419 194: ok 35420 194: ok 35421 194: ok 35422 194: ok 35423 194: ok 35424 194: ok 35425 194: ok 35426 194: ok 35427 194: ok 35428 194: ok 35429 194: ok 35430 194: ok 35431 194: ok 35432 194: ok 35433 194: ok 35434 194: ok 35435 194: ok 35436 194: ok 35437 194: ok 35438 194: ok 35439 194: ok 35440 194: ok 35441 194: ok 35442 194: ok 35443 194: ok 35444 194: ok 35445 194: ok 35446 194: ok 35447 194: ok 35448 194: ok 35449 194: ok 35450 194: ok 35451 194: ok 35452 194: ok 35453 194: ok 35454 194: ok 35455 194: ok 35456 194: ok 35457 194: ok 35458 194: ok 35459 194: ok 35460 194: ok 35461 194: ok 35462 194: ok 35463 194: ok 35464 194: ok 35465 194: ok 35466 194: ok 35467 194: ok 35468 194: ok 35469 194: ok 35470 194: ok 35471 194: ok 35472 194: ok 35473 194: ok 35474 194: ok 35475 194: ok 35476 194: ok 35477 194: ok 35478 194: ok 35479 194: ok 35480 194: ok 35481 194: ok 35482 194: ok 35483 194: ok 35484 194: ok 35485 194: ok 35486 194: ok 35487 194: ok 35488 194: ok 35489 194: ok 35490 194: ok 35491 194: ok 35492 194: ok 35493 194: ok 35494 194: ok 35495 194: ok 35496 194: ok 35497 194: ok 35498 194: ok 35499 194: ok 35500 194: ok 35501 194: ok 35502 194: ok 35503 194: ok 35504 194: ok 35505 194: ok 35506 194: ok 35507 194: ok 35508 194: ok 35509 194: ok 35510 194: ok 35511 194: ok 35512 194: ok 35513 194: ok 35514 194: ok 35515 194: ok 35516 194: ok 35517 194: ok 35518 194: ok 35519 194: ok 35520 194: ok 35521 194: ok 35522 194: ok 35523 194: ok 35524 194: ok 35525 194: ok 35526 194: ok 35527 194: ok 35528 194: ok 35529 194: ok 35530 194: ok 35531 194: ok 35532 194: ok 35533 194: ok 35534 194: ok 35535 194: ok 35536 194: ok 35537 194: ok 35538 194: ok 35539 194: ok 35540 194: ok 35541 194: ok 35542 194: ok 35543 194: ok 35544 194: ok 35545 194: ok 35546 194: ok 35547 194: ok 35548 194: ok 35549 194: ok 35550 194: ok 35551 194: ok 35552 194: ok 35553 194: ok 35554 194: ok 35555 194: ok 35556 194: ok 35557 194: ok 35558 194: ok 35559 194: ok 35560 194: ok 35561 194: ok 35562 194: ok 35563 194: ok 35564 194: ok 35565 194: ok 35566 194: ok 35567 194: ok 35568 194: ok 35569 194: ok 35570 194: ok 35571 194: ok 35572 194: ok 35573 194: ok 35574 194: ok 35575 194: ok 35576 194: ok 35577 194: ok 35578 194: ok 35579 194: ok 35580 194: ok 35581 194: ok 35582 194: ok 35583 194: ok 35584 194: ok 35585 194: ok 35586 194: ok 35587 194: ok 35588 194: ok 35589 194: ok 35590 194: ok 35591 194: ok 35592 194: ok 35593 194: ok 35594 194: ok 35595 194: ok 35596 194: ok 35597 194: ok 35598 194: ok 35599 194: ok 35600 194: ok 35601 194: ok 35602 194: ok 35603 194: ok 35604 194: ok 35605 194: ok 35606 194: ok 35607 194: ok 35608 194: ok 35609 194: ok 35610 194: ok 35611 194: ok 35612 194: ok 35613 194: ok 35614 194: ok 35615 194: ok 35616 194: ok 35617 194: ok 35618 194: ok 35619 194: ok 35620 194: ok 35621 194: ok 35622 194: ok 35623 194: ok 35624 194: ok 35625 194: ok 35626 194: ok 35627 194: ok 35628 194: ok 35629 194: ok 35630 194: ok 35631 194: ok 35632 194: ok 35633 194: ok 35634 194: ok 35635 194: ok 35636 194: ok 35637 194: ok 35638 194: ok 35639 194: ok 35640 194: ok 35641 194: ok 35642 194: ok 35643 194: ok 35644 194: ok 35645 194: ok 35646 194: ok 35647 194: ok 35648 194: ok 35649 194: ok 35650 194: ok 35651 194: ok 35652 194: ok 35653 194: ok 35654 194: ok 35655 194: ok 35656 194: ok 35657 194: ok 35658 194: ok 35659 194: ok 35660 194: ok 35661 194: ok 35662 194: ok 35663 194: ok 35664 194: ok 35665 194: ok 35666 194: ok 35667 194: ok 35668 194: ok 35669 194: ok 35670 194: ok 35671 194: ok 35672 194: ok 35673 194: ok 35674 194: ok 35675 194: ok 35676 194: ok 35677 194: ok 35678 194: ok 35679 194: ok 35680 194: ok 35681 194: ok 35682 194: ok 35683 194: ok 35684 194: ok 35685 194: ok 35686 194: ok 35687 194: ok 35688 194: ok 35689 194: ok 35690 194: ok 35691 194: ok 35692 194: ok 35693 194: ok 35694 194: ok 35695 194: ok 35696 194: ok 35697 194: ok 35698 194: ok 35699 194: ok 35700 194: ok 35701 194: ok 35702 194: ok 35703 194: ok 35704 194: ok 35705 194: ok 35706 194: ok 35707 194: ok 35708 194: ok 35709 194: ok 35710 194: ok 35711 194: ok 35712 194: ok 35713 194: ok 35714 194: ok 35715 194: ok 35716 194: ok 35717 194: ok 35718 194: ok 35719 194: ok 35720 194: ok 35721 194: ok 35722 194: ok 35723 194: ok 35724 194: ok 35725 194: ok 35726 194: ok 35727 194: ok 35728 194: ok 35729 194: ok 35730 194: ok 35731 194: ok 35732 194: ok 35733 194: ok 35734 194: ok 35735 194: ok 35736 194: ok 35737 194: ok 35738 194: ok 35739 194: ok 35740 194: ok 35741 194: ok 35742 194: ok 35743 194: ok 35744 194: ok 35745 194: ok 35746 194: ok 35747 194: ok 35748 194: ok 35749 194: ok 35750 194: ok 35751 194: ok 35752 194: ok 35753 194: ok 35754 194: ok 35755 194: ok 35756 194: ok 35757 194: ok 35758 194: ok 35759 194: ok 35760 194: ok 35761 194: ok 35762 194: ok 35763 194: ok 35764 194: ok 35765 194: ok 35766 194: ok 35767 194: ok 35768 194: ok 35769 194: ok 35770 194: ok 35771 194: ok 35772 194: ok 35773 194: ok 35774 194: ok 35775 194: ok 35776 194: ok 35777 194: ok 35778 194: ok 35779 194: ok 35780 194: ok 35781 194: ok 35782 194: ok 35783 194: ok 35784 194: ok 35785 194: ok 35786 194: ok 35787 194: ok 35788 194: ok 35789 194: ok 35790 194: ok 35791 194: ok 35792 194: ok 35793 194: ok 35794 194: ok 35795 194: ok 35796 194: ok 35797 194: ok 35798 194: ok 35799 194: ok 35800 194: ok 35801 194: ok 35802 194: ok 35803 194: ok 35804 194: ok 35805 194: ok 35806 194: ok 35807 194: ok 35808 194: ok 35809 194: ok 35810 194: ok 35811 194: ok 35812 194: ok 35813 194: ok 35814 194: ok 35815 194: ok 35816 194: ok 35817 194: ok 35818 194: ok 35819 194: ok 35820 194: ok 35821 194: ok 35822 194: ok 35823 194: ok 35824 194: ok 35825 194: ok 35826 194: ok 35827 194: ok 35828 194: ok 35829 194: ok 35830 194: ok 35831 194: ok 35832 194: ok 35833 194: ok 35834 194: ok 35835 194: ok 35836 194: ok 35837 194: ok 35838 194: ok 35839 194: ok 35840 194: ok 35841 194: ok 35842 194: ok 35843 194: ok 35844 194: ok 35845 194: ok 35846 194: ok 35847 194: ok 35848 194: ok 35849 194: ok 35850 194: ok 35851 194: ok 35852 194: ok 35853 194: ok 35854 194: ok 35855 194: ok 35856 194: ok 35857 194: ok 35858 194: ok 35859 194: ok 35860 194: ok 35861 194: ok 35862 194: ok 35863 194: ok 35864 194: ok 35865 194: ok 35866 194: ok 35867 194: ok 35868 194: ok 35869 194: ok 35870 194: ok 35871 194: ok 35872 194: ok 35873 194: ok 35874 194: ok 35875 194: ok 35876 194: ok 35877 194: ok 35878 194: ok 35879 194: ok 35880 194: ok 35881 194: ok 35882 194: ok 35883 194: ok 35884 194: ok 35885 194: ok 35886 194: ok 35887 194: ok 35888 194: ok 35889 194: ok 35890 194: ok 35891 194: ok 35892 194: ok 35893 194: ok 35894 194: ok 35895 194: ok 35896 194: ok 35897 194: ok 35898 194: ok 35899 194: ok 35900 194: ok 35901 194: ok 35902 194: ok 35903 194: ok 35904 194: ok 35905 194: ok 35906 194: ok 35907 194: ok 35908 194: ok 35909 194: ok 35910 194: ok 35911 194: ok 35912 194: ok 35913 194: ok 35914 194: ok 35915 194: ok 35916 194: ok 35917 194: ok 35918 194: ok 35919 194: ok 35920 194: ok 35921 194: ok 35922 194: ok 35923 194: ok 35924 194: ok 35925 194: ok 35926 194: ok 35927 194: ok 35928 194: ok 35929 194: ok 35930 194: ok 35931 194: ok 35932 194: ok 35933 194: ok 35934 194: ok 35935 194: ok 35936 194: ok 35937 194: ok 35938 194: ok 35939 194: ok 35940 194: ok 35941 194: ok 35942 194: ok 35943 194: ok 35944 194: ok 35945 194: ok 35946 194: ok 35947 194: ok 35948 194: ok 35949 194: ok 35950 194: ok 35951 194: ok 35952 194: ok 35953 194: ok 35954 194: ok 35955 194: ok 35956 194: ok 35957 194: ok 35958 194: ok 35959 194: ok 35960 194: ok 35961 194: ok 35962 194: ok 35963 194: ok 35964 194: ok 35965 194: ok 35966 194: ok 35967 194: ok 35968 194: ok 35969 194: ok 35970 194: ok 35971 194: ok 35972 194: ok 35973 194: ok 35974 194: ok 35975 194: ok 35976 194: ok 35977 194: ok 35978 194: ok 35979 194: ok 35980 194: ok 35981 194: ok 35982 194: ok 35983 194: ok 35984 194: ok 35985 194: ok 35986 194: ok 35987 194: ok 35988 194: ok 35989 194: ok 35990 194: ok 35991 194: ok 35992 194: ok 35993 194: ok 35994 194: ok 35995 194: ok 35996 194: ok 35997 194: ok 35998 194: ok 35999 194: ok 36000 194: ok 36001 194: ok 36002 194: ok 36003 194: ok 36004 194: ok 36005 194: ok 36006 194: ok 36007 194: ok 36008 194: ok 36009 194: ok 36010 194: ok 36011 194: ok 36012 194: ok 36013 194: ok 36014 194: ok 36015 194: ok 36016 194: ok 36017 194: ok 36018 194: ok 36019 194: ok 36020 194: ok 36021 194: ok 36022 194: ok 36023 194: ok 36024 194: ok 36025 194: ok 36026 194: ok 36027 194: ok 36028 194: ok 36029 194: ok 36030 194: ok 36031 194: ok 36032 194: ok 36033 194: ok 36034 194: ok 36035 194: ok 36036 194: ok 36037 194: ok 36038 194: ok 36039 194: ok 36040 194: ok 36041 194: ok 36042 194: ok 36043 194: ok 36044 194: ok 36045 194: ok 36046 194: ok 36047 194: ok 36048 194: ok 36049 194: ok 36050 194: ok 36051 194: ok 36052 194: ok 36053 194: ok 36054 194: ok 36055 194: ok 36056 194: ok 36057 194: ok 36058 194: ok 36059 194: ok 36060 194: ok 36061 194: ok 36062 194: ok 36063 194: ok 36064 194: ok 36065 194: ok 36066 194: ok 36067 194: ok 36068 194: ok 36069 194: ok 36070 194: ok 36071 194: ok 36072 194: ok 36073 194: ok 36074 194: ok 36075 194: ok 36076 194: ok 36077 194: ok 36078 194: ok 36079 194: ok 36080 194: ok 36081 194: ok 36082 194: ok 36083 194: ok 36084 194: ok 36085 194: ok 36086 194: ok 36087 194: ok 36088 194: ok 36089 194: ok 36090 194: ok 36091 194: ok 36092 194: ok 36093 194: ok 36094 194: ok 36095 194: ok 36096 194: ok 36097 194: ok 36098 194: ok 36099 194: ok 36100 194: ok 36101 194: ok 36102 194: ok 36103 194: ok 36104 194: ok 36105 194: ok 36106 194: ok 36107 194: ok 36108 194: ok 36109 194: ok 36110 194: ok 36111 194: ok 36112 194: ok 36113 194: ok 36114 194: ok 36115 194: ok 36116 194: ok 36117 194: ok 36118 194: ok 36119 194: ok 36120 194: ok 36121 194: ok 36122 194: ok 36123 194: ok 36124 194: ok 36125 194: ok 36126 194: ok 36127 194: ok 36128 194: ok 36129 194: ok 36130 194: ok 36131 194: ok 36132 194: ok 36133 194: ok 36134 194: ok 36135 194: ok 36136 194: ok 36137 194: ok 36138 194: ok 36139 194: ok 36140 194: ok 36141 194: ok 36142 194: ok 36143 194: ok 36144 194: ok 36145 194: ok 36146 194: ok 36147 194: ok 36148 194: ok 36149 194: ok 36150 194: ok 36151 194: ok 36152 194: ok 36153 194: ok 36154 194: ok 36155 194: ok 36156 194: ok 36157 194: ok 36158 194: ok 36159 194: ok 36160 194: ok 36161 194: ok 36162 194: ok 36163 194: ok 36164 194: ok 36165 194: ok 36166 194: ok 36167 194: ok 36168 194: ok 36169 194: ok 36170 194: ok 36171 194: ok 36172 194: ok 36173 194: ok 36174 194: ok 36175 194: ok 36176 194: ok 36177 194: ok 36178 194: ok 36179 194: ok 36180 194: ok 36181 194: ok 36182 194: ok 36183 194: ok 36184 194: ok 36185 194: ok 36186 194: ok 36187 194: ok 36188 194: ok 36189 194: ok 36190 194: ok 36191 194: ok 36192 194: ok 36193 194: ok 36194 194: ok 36195 194: ok 36196 194: ok 36197 194: ok 36198 194: ok 36199 194: ok 36200 194: ok 36201 194: ok 36202 194: ok 36203 194: ok 36204 194: ok 36205 194: ok 36206 194: ok 36207 194: ok 36208 194: ok 36209 194: ok 36210 194: ok 36211 194: ok 36212 194: ok 36213 194: ok 36214 194: ok 36215 194: ok 36216 194: ok 36217 194: ok 36218 194: ok 36219 194: ok 36220 194: ok 36221 194: ok 36222 194: ok 36223 194: ok 36224 194: ok 36225 194: ok 36226 194: ok 36227 194: ok 36228 194: ok 36229 194: ok 36230 194: ok 36231 194: ok 36232 194: ok 36233 194: ok 36234 194: ok 36235 194: ok 36236 194: ok 36237 194: ok 36238 194: ok 36239 194: ok 36240 194: ok 36241 194: ok 36242 194: ok 36243 194: ok 36244 194: ok 36245 194: ok 36246 194: ok 36247 194: ok 36248 194: ok 36249 194: ok 36250 194: ok 36251 194: ok 36252 194: ok 36253 194: ok 36254 194: ok 36255 194: ok 36256 194: ok 36257 194: ok 36258 194: ok 36259 194: ok 36260 194: ok 36261 194: ok 36262 194: ok 36263 194: ok 36264 194: ok 36265 194: ok 36266 194: ok 36267 194: ok 36268 194: ok 36269 194: ok 36270 194: ok 36271 194: ok 36272 194: ok 36273 194: ok 36274 194: ok 36275 194: ok 36276 194: ok 36277 194: ok 36278 194: ok 36279 194: ok 36280 194: ok 36281 194: ok 36282 194: ok 36283 194: ok 36284 194: ok 36285 194: ok 36286 194: ok 36287 194: ok 36288 194: ok 36289 194: ok 36290 194: ok 36291 194: ok 36292 194: ok 36293 194: ok 36294 194: ok 36295 194: ok 36296 194: ok 36297 194: ok 36298 194: ok 36299 194: ok 36300 194: ok 36301 194: ok 36302 194: ok 36303 194: ok 36304 194: ok 36305 194: ok 36306 194: ok 36307 194: ok 36308 194: ok 36309 194: ok 36310 194: ok 36311 194: ok 36312 194: ok 36313 194: ok 36314 194: ok 36315 194: ok 36316 194: ok 36317 194: ok 36318 194: ok 36319 194: ok 36320 194: ok 36321 194: ok 36322 194: ok 36323 194: ok 36324 194: ok 36325 194: ok 36326 194: ok 36327 194: ok 36328 194: ok 36329 194: ok 36330 194: ok 36331 194: ok 36332 194: ok 36333 194: ok 36334 194: ok 36335 194: ok 36336 194: ok 36337 194: ok 36338 194: ok 36339 194: ok 36340 194: ok 36341 194: ok 36342 194: ok 36343 194: ok 36344 194: ok 36345 194: ok 36346 194: ok 36347 194: ok 36348 194: ok 36349 194: ok 36350 194: ok 36351 194: ok 36352 194: ok 36353 194: ok 36354 194: ok 36355 194: ok 36356 194: ok 36357 194: ok 36358 194: ok 36359 194: ok 36360 194: ok 36361 194: ok 36362 194: ok 36363 194: ok 36364 194: ok 36365 194: ok 36366 194: ok 36367 194: ok 36368 194: ok 36369 194: ok 36370 194: ok 36371 194: ok 36372 194: ok 36373 194: ok 36374 194: ok 36375 194: ok 36376 194: ok 36377 194: ok 36378 194: ok 36379 194: ok 36380 194: ok 36381 194: ok 36382 194: ok 36383 194: ok 36384 194: ok 36385 194: ok 36386 194: ok 36387 194: ok 36388 194: ok 36389 194: ok 36390 194: ok 36391 194: ok 36392 194: ok 36393 194: ok 36394 194: ok 36395 194: ok 36396 194: ok 36397 194: ok 36398 194: ok 36399 194: ok 36400 194: ok 36401 194: ok 36402 194: ok 36403 194: ok 36404 194: ok 36405 194: ok 36406 194: ok 36407 194: ok 36408 194: ok 36409 194: ok 36410 194: ok 36411 194: ok 36412 194: ok 36413 194: ok 36414 194: ok 36415 194: ok 36416 194: ok 36417 194: ok 36418 194: ok 36419 194: ok 36420 194: ok 36421 194: ok 36422 194: ok 36423 194: ok 36424 194: ok 36425 194: ok 36426 194: ok 36427 194: ok 36428 194: ok 36429 194: ok 36430 194: ok 36431 194: ok 36432 194: ok 36433 194: ok 36434 194: ok 36435 194: ok 36436 194: ok 36437 194: ok 36438 194: ok 36439 194: ok 36440 194: ok 36441 194: ok 36442 194: ok 36443 194: ok 36444 194: ok 36445 194: ok 36446 194: ok 36447 194: ok 36448 194: ok 36449 194: ok 36450 194: ok 36451 194: ok 36452 194: ok 36453 194: ok 36454 194: ok 36455 194: ok 36456 194: ok 36457 194: ok 36458 194: ok 36459 194: ok 36460 194: ok 36461 194: ok 36462 194: ok 36463 194: ok 36464 194: ok 36465 194: ok 36466 194: ok 36467 194: ok 36468 194: ok 36469 194: ok 36470 194: ok 36471 194: ok 36472 194: ok 36473 194: ok 36474 194: ok 36475 194: ok 36476 194: ok 36477 194: ok 36478 194: ok 36479 194: ok 36480 194: ok 36481 194: ok 36482 194: ok 36483 194: ok 36484 194: ok 36485 194: ok 36486 194: ok 36487 194: ok 36488 194: ok 36489 194: ok 36490 194: ok 36491 194: ok 36492 194: ok 36493 194: ok 36494 194: ok 36495 194: ok 36496 194: ok 36497 194: ok 36498 194: ok 36499 194: ok 36500 194: ok 36501 194: ok 36502 194: ok 36503 194: ok 36504 194: ok 36505 194: ok 36506 194: ok 36507 194: ok 36508 194: ok 36509 194: ok 36510 194: ok 36511 194: ok 36512 194: ok 36513 194: ok 36514 194: ok 36515 194: ok 36516 194: ok 36517 194: ok 36518 194: ok 36519 194: ok 36520 194: ok 36521 194: ok 36522 194: ok 36523 194: ok 36524 194: ok 36525 194: ok 36526 194: ok 36527 194: ok 36528 194: ok 36529 194: ok 36530 194: ok 36531 194: ok 36532 194: ok 36533 194: ok 36534 194: ok 36535 194: ok 36536 194: ok 36537 194: ok 36538 194: ok 36539 194: ok 36540 194: ok 36541 194: ok 36542 194: ok 36543 194: ok 36544 194: ok 36545 194: ok 36546 194: ok 36547 194: ok 36548 194: ok 36549 194: ok 36550 194: ok 36551 194: ok 36552 194: ok 36553 194: ok 36554 194: ok 36555 194: ok 36556 194: ok 36557 194: ok 36558 194: ok 36559 194: ok 36560 194: ok 36561 194: ok 36562 194: ok 36563 194: ok 36564 194: ok 36565 194: ok 36566 194: ok 36567 194: ok 36568 194: ok 36569 194: ok 36570 194: ok 36571 194: ok 36572 194: ok 36573 194: ok 36574 194: ok 36575 194: ok 36576 194: ok 36577 194: ok 36578 194: ok 36579 194: ok 36580 194: ok 36581 194: ok 36582 194: ok 36583 194: ok 36584 194: ok 36585 194: ok 36586 194: ok 36587 194: ok 36588 194: ok 36589 194: ok 36590 194: ok 36591 194: ok 36592 194: ok 36593 194: ok 36594 194: ok 36595 194: ok 36596 194: ok 36597 194: ok 36598 194: ok 36599 194: ok 36600 194: ok 36601 194: ok 36602 194: ok 36603 194: ok 36604 194: ok 36605 194: ok 36606 194: ok 36607 194: ok 36608 194: ok 36609 194: ok 36610 194: ok 36611 194: ok 36612 194: ok 36613 194: ok 36614 194: ok 36615 194: ok 36616 194: ok 36617 194: ok 36618 194: ok 36619 194: ok 36620 194: ok 36621 194: ok 36622 194: ok 36623 194: ok 36624 194: ok 36625 194: ok 36626 194: ok 36627 194: ok 36628 194: ok 36629 194: ok 36630 194: ok 36631 194: ok 36632 194: ok 36633 194: ok 36634 194: ok 36635 194: ok 36636 194: ok 36637 194: ok 36638 194: ok 36639 194: ok 36640 194: ok 36641 194: ok 36642 194: ok 36643 194: ok 36644 194: ok 36645 194: ok 36646 194: ok 36647 194: ok 36648 194: ok 36649 194: ok 36650 194: ok 36651 194: ok 36652 194: ok 36653 194: ok 36654 194: ok 36655 194: ok 36656 194: ok 36657 194: ok 36658 194: ok 36659 194: ok 36660 194: ok 36661 194: ok 36662 194: ok 36663 194: ok 36664 194: ok 36665 194: ok 36666 194: ok 36667 194: ok 36668 194: ok 36669 194: ok 36670 194: ok 36671 194: ok 36672 194: ok 36673 194: ok 36674 194: ok 36675 194: ok 36676 194: ok 36677 194: ok 36678 194: ok 36679 194: ok 36680 194: ok 36681 194: ok 36682 194: ok 36683 194: ok 36684 194: ok 36685 194: ok 36686 194: ok 36687 194: ok 36688 194: ok 36689 194: ok 36690 194: ok 36691 194: ok 36692 194: ok 36693 194: ok 36694 194: ok 36695 194: ok 36696 194: ok 36697 194: ok 36698 194: ok 36699 194: ok 36700 194: ok 36701 194: ok 36702 194: ok 36703 194: ok 36704 194: ok 36705 194: ok 36706 194: ok 36707 194: ok 36708 194: ok 36709 194: ok 36710 194: ok 36711 194: ok 36712 194: ok 36713 194: ok 36714 194: ok 36715 194: ok 36716 194: ok 36717 194: ok 36718 194: ok 36719 194: ok 36720 194: ok 36721 194: ok 36722 194: ok 36723 194: ok 36724 194: ok 36725 194: ok 36726 194: ok 36727 194: ok 36728 194: ok 36729 194: ok 36730 194: ok 36731 194: ok 36732 194: ok 36733 194: ok 36734 194: ok 36735 194: ok 36736 194: ok 36737 194: ok 36738 194: ok 36739 194: ok 36740 194: ok 36741 194: ok 36742 194: ok 36743 194: ok 36744 194: ok 36745 194: ok 36746 194: ok 36747 194: ok 36748 194: ok 36749 194: ok 36750 194: ok 36751 194: ok 36752 194: ok 36753 194: ok 36754 194: ok 36755 194: ok 36756 194: ok 36757 194: ok 36758 194: ok 36759 194: ok 36760 194: ok 36761 194: ok 36762 194: ok 36763 194: ok 36764 194: ok 36765 194: ok 36766 194: ok 36767 194: ok 36768 194: ok 36769 194: ok 36770 194: ok 36771 194: ok 36772 194: ok 36773 194: ok 36774 194: ok 36775 194: ok 36776 194: ok 36777 194: ok 36778 194: ok 36779 194: ok 36780 194: ok 36781 194: ok 36782 194: ok 36783 194: ok 36784 194: ok 36785 194: ok 36786 194: ok 36787 194: ok 36788 194: ok 36789 194: ok 36790 194: ok 36791 194: ok 36792 194: ok 36793 194: ok 36794 194: ok 36795 194: ok 36796 194: ok 36797 194: ok 36798 194: ok 36799 194: ok 36800 194: ok 36801 194: ok 36802 194: ok 36803 194: ok 36804 194: ok 36805 194: ok 36806 194: ok 36807 194: ok 36808 194: ok 36809 194: ok 36810 194: ok 36811 194: ok 36812 194: ok 36813 194: ok 36814 194: ok 36815 194: ok 36816 194: ok 36817 194: ok 36818 194: ok 36819 194: ok 36820 194: ok 36821 194: ok 36822 194: ok 36823 194: ok 36824 194: ok 36825 194: ok 36826 194: ok 36827 194: ok 36828 194: ok 36829 194: ok 36830 194: ok 36831 194: ok 36832 194: ok 36833 194: ok 36834 194: ok 36835 194: ok 36836 194: ok 36837 194: ok 36838 194: ok 36839 194: ok 36840 194: ok 36841 194: ok 36842 194: ok 36843 194: ok 36844 194: ok 36845 194: ok 36846 194: ok 36847 194: ok 36848 194: ok 36849 194: ok 36850 194: ok 36851 194: ok 36852 194: ok 36853 194: ok 36854 194: ok 36855 194: ok 36856 194: ok 36857 194: ok 36858 194: ok 36859 194: ok 36860 194: ok 36861 194: ok 36862 194: ok 36863 194: ok 36864 194: ok 36865 194: ok 36866 194: ok 36867 194: ok 36868 194: ok 36869 194: ok 36870 194: ok 36871 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ok 38013 194: ok 38014 194: ok 38015 194: ok 38016 194: ok 38017 194: ok 38018 194: ok 38019 194: ok 38020 194: ok 38021 194: ok 38022 194: ok 38023 194: ok 38024 194: ok 38025 194: ok 38026 194: ok 38027 194: ok 38028 194: ok 38029 194: ok 38030 194: ok 38031 194: ok 38032 194: ok 38033 194: ok 38034 194: ok 38035 194: ok 38036 194: ok 38037 194: ok 38038 194: ok 38039 194: ok 38040 194: ok 38041 194: ok 38042 194: ok 38043 194: ok 38044 194: ok 38045 194: ok 38046 194: ok 38047 194: ok 38048 194: ok 38049 194: ok 38050 194: ok 38051 194: ok 38052 194: ok 38053 194: ok 38054 194: ok 38055 194: ok 38056 194: ok 38057 194: ok 38058 194: ok 38059 194: ok 38060 194: ok 38061 194: ok 38062 194: ok 38063 194: ok 38064 194: ok 38065 194: ok 38066 194: ok 38067 194: ok 38068 194: ok 38069 194: ok 38070 194: ok 38071 194: ok 38072 194: ok 38073 194: ok 38074 194: ok 38075 194: ok 38076 194: ok 38077 194: ok 38078 194: ok 38079 194: ok 38080 194: ok 38081 194: ok 38082 194: ok 38083 194: ok 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ok 39511 194: ok 39512 194: ok 39513 194: ok 39514 194: ok 39515 194: ok 39516 194: ok 39517 194: ok 39518 194: ok 39519 194: ok 39520 194: ok 39521 194: ok 39522 194: ok 39523 194: ok 39524 194: ok 39525 194: ok 39526 194: ok 39527 194: ok 39528 194: ok 39529 194: ok 39530 194: ok 39531 194: ok 39532 194: ok 39533 194: ok 39534 194: ok 39535 194: ok 39536 194: ok 39537 194: ok 39538 194: ok 39539 194: ok 39540 194: ok 39541 194: ok 39542 194: ok 39543 194: ok 39544 194: ok 39545 194: ok 39546 194: ok 39547 194: ok 39548 194: ok 39549 194: ok 39550 194: ok 39551 194: ok 39552 194: ok 39553 194: ok 39554 194: ok 39555 194: ok 39556 194: ok 39557 194: ok 39558 194: ok 39559 194: ok 39560 194: ok 39561 194: ok 39562 194: ok 39563 194: ok 39564 194: ok 39565 194: ok 39566 194: ok 39567 194: ok 39568 194: ok 39569 194: ok 39570 194: ok 39571 194: ok 39572 194: ok 39573 194: ok 39574 194: ok 39575 194: ok 39576 194: ok 39577 194: ok 39578 194: ok 39579 194: ok 39580 194: ok 39581 194: ok 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ok 39725 194: ok 39726 194: ok 39727 194: ok 39728 194: ok 39729 194: ok 39730 194: ok 39731 194: ok 39732 194: ok 39733 194: ok 39734 194: ok 39735 194: ok 39736 194: ok 39737 194: ok 39738 194: ok 39739 194: ok 39740 194: ok 39741 194: ok 39742 194: ok 39743 194: ok 39744 194: ok 39745 194: ok 39746 194: ok 39747 194: ok 39748 194: ok 39749 194: ok 39750 194: ok 39751 194: ok 39752 194: ok 39753 194: ok 39754 194: ok 39755 194: ok 39756 194: ok 39757 194: ok 39758 194: ok 39759 194: ok 39760 194: ok 39761 194: ok 39762 194: ok 39763 194: ok 39764 194: ok 39765 194: ok 39766 194: ok 39767 194: ok 39768 194: ok 39769 194: ok 39770 194: ok 39771 194: ok 39772 194: ok 39773 194: ok 39774 194: ok 39775 194: ok 39776 194: ok 39777 194: ok 39778 194: ok 39779 194: ok 39780 194: ok 39781 194: ok 39782 194: ok 39783 194: ok 39784 194: ok 39785 194: ok 39786 194: ok 39787 194: ok 39788 194: ok 39789 194: ok 39790 194: ok 39791 194: ok 39792 194: ok 39793 194: ok 39794 194: ok 39795 194: ok 39796 194: ok 39797 194: ok 39798 194: ok 39799 194: ok 39800 194: ok 39801 194: ok 39802 194: ok 39803 194: ok 39804 194: ok 39805 194: ok 39806 194: ok 39807 194: ok 39808 194: ok 39809 194: ok 39810 194: ok 39811 194: ok 39812 194: ok 39813 194: ok 39814 194: ok 39815 194: ok 39816 194: ok 39817 194: ok 39818 194: ok 39819 194: ok 39820 194: ok 39821 194: ok 39822 194: ok 39823 194: ok 39824 194: ok 39825 194: ok 39826 194: ok 39827 194: ok 39828 194: ok 39829 194: ok 39830 194: ok 39831 194: ok 39832 194: ok 39833 194: ok 39834 194: ok 39835 194: ok 39836 194: ok 39837 194: ok 39838 194: ok 39839 194: ok 39840 194: ok 39841 194: ok 39842 194: ok 39843 194: ok 39844 194: ok 39845 194: ok 39846 194: ok 39847 194: ok 39848 194: ok 39849 194: ok 39850 194: ok 39851 194: ok 39852 194: ok 39853 194: ok 39854 194: ok 39855 194: ok 39856 194: ok 39857 194: ok 39858 194: ok 39859 194: ok 39860 194: ok 39861 194: ok 39862 194: ok 39863 194: ok 39864 194: ok 39865 194: ok 39866 194: ok 39867 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ok 39939 194: ok 39940 194: ok 39941 194: ok 39942 194: ok 39943 194: ok 39944 194: ok 39945 194: ok 39946 194: ok 39947 194: ok 39948 194: ok 39949 194: ok 39950 194: ok 39951 194: ok 39952 194: ok 39953 194: ok 39954 194: ok 39955 194: ok 39956 194: ok 39957 194: ok 39958 194: ok 39959 194: ok 39960 194: ok 39961 194: ok 39962 194: ok 39963 194: ok 39964 194: ok 39965 194: ok 39966 194: ok 39967 194: ok 39968 194: ok 39969 194: ok 39970 194: ok 39971 194: ok 39972 194: ok 39973 194: ok 39974 194: ok 39975 194: ok 39976 194: ok 39977 194: ok 39978 194: ok 39979 194: ok 39980 194: ok 39981 194: ok 39982 194: ok 39983 194: ok 39984 194: ok 39985 194: ok 39986 194: ok 39987 194: ok 39988 194: ok 39989 194: ok 39990 194: ok 39991 194: ok 39992 194: ok 39993 194: ok 39994 194: ok 39995 194: ok 39996 194: ok 39997 194: ok 39998 194: ok 39999 194: ok 40000 194: ok 40001 194: ok 40002 194: ok 40003 194: ok 40004 194: ok 40005 194: ok 40006 194: ok 40007 194: ok 40008 194: ok 40009 194: ok 40010 194: ok 40011 194: ok 40012 194: ok 40013 194: ok 40014 194: ok 40015 194: ok 40016 194: ok 40017 194: ok 40018 194: ok 40019 194: ok 40020 194: ok 40021 194: ok 40022 194: ok 40023 194: ok 40024 194: ok 40025 194: ok 40026 194: ok 40027 194: ok 40028 194: ok 40029 194: ok 40030 194: ok 40031 194: ok 40032 194: ok 40033 194: ok 40034 194: ok 40035 194: ok 40036 194: ok 40037 194: ok 40038 194: ok 40039 194: ok 40040 194: ok 40041 194: ok 40042 194: ok 40043 194: ok 40044 194: ok 40045 194: ok 40046 194: ok 40047 194: ok 40048 194: ok 40049 194: ok 40050 194: ok 40051 194: ok 40052 194: ok 40053 194: ok 40054 194: ok 40055 194: ok 40056 194: ok 40057 194: ok 40058 194: ok 40059 194: ok 40060 194: ok 40061 194: ok 40062 194: ok 40063 194: ok 40064 194: ok 40065 194: ok 40066 194: ok 40067 194: ok 40068 194: ok 40069 194: ok 40070 194: ok 40071 194: ok 40072 194: ok 40073 194: ok 40074 194: ok 40075 194: ok 40076 194: ok 40077 194: ok 40078 194: ok 40079 194: ok 40080 194: ok 40081 194: ok 40082 194: ok 40083 194: ok 40084 194: ok 40085 194: ok 40086 194: ok 40087 194: ok 40088 194: ok 40089 194: ok 40090 194: ok 40091 194: ok 40092 194: ok 40093 194: ok 40094 194: ok 40095 194: ok 40096 194: ok 40097 194: ok 40098 194: ok 40099 194: ok 40100 194: ok 40101 194: ok 40102 194: ok 40103 194: ok 40104 194: ok 40105 194: ok 40106 194: ok 40107 194: ok 40108 194: ok 40109 194: ok 40110 194: ok 40111 194: ok 40112 194: ok 40113 194: ok 40114 194: ok 40115 194: ok 40116 194: ok 40117 194: ok 40118 194: ok 40119 194: ok 40120 194: ok 40121 194: ok 40122 194: ok 40123 194: ok 40124 194: ok 40125 194: ok 40126 194: ok 40127 194: ok 40128 194: ok 40129 194: ok 40130 194: ok 40131 194: ok 40132 194: ok 40133 194: ok 40134 194: ok 40135 194: ok 40136 194: ok 40137 194: ok 40138 194: ok 40139 194: ok 40140 194: ok 40141 194: ok 40142 194: ok 40143 194: ok 40144 194: ok 40145 194: ok 40146 194: ok 40147 194: ok 40148 194: ok 40149 194: ok 40150 194: ok 40151 194: ok 40152 194: ok 40153 194: ok 40154 194: ok 40155 194: ok 40156 194: ok 40157 194: ok 40158 194: ok 40159 194: ok 40160 194: ok 40161 194: ok 40162 194: ok 40163 194: ok 40164 194: ok 40165 194: ok 40166 194: ok 40167 194: ok 40168 194: ok 40169 194: ok 40170 194: ok 40171 194: ok 40172 194: ok 40173 194: ok 40174 194: ok 40175 194: ok 40176 194: ok 40177 194: ok 40178 194: ok 40179 194: ok 40180 194: ok 40181 194: ok 40182 194: ok 40183 194: ok 40184 194: ok 40185 194: ok 40186 194: ok 40187 194: ok 40188 194: ok 40189 194: ok 40190 194: ok 40191 194: ok 40192 194: ok 40193 194: ok 40194 194: ok 40195 194: ok 40196 194: ok 40197 194: ok 40198 194: ok 40199 194: ok 40200 194: ok 40201 194: ok 40202 194: ok 40203 194: ok 40204 194: ok 40205 194: ok 40206 194: ok 40207 194: ok 40208 194: ok 40209 194: ok 40210 194: ok 40211 194: ok 40212 194: ok 40213 194: ok 40214 194: ok 40215 194: ok 40216 194: ok 40217 194: ok 40218 194: ok 40219 194: ok 40220 194: ok 40221 194: ok 40222 194: ok 40223 194: ok 40224 194: ok 40225 194: ok 40226 194: ok 40227 194: ok 40228 194: ok 40229 194: ok 40230 194: ok 40231 194: ok 40232 194: ok 40233 194: ok 40234 194: ok 40235 194: ok 40236 194: ok 40237 194: ok 40238 194: ok 40239 194: ok 40240 194: ok 40241 194: ok 40242 194: ok 40243 194: ok 40244 194: ok 40245 194: ok 40246 194: ok 40247 194: ok 40248 194: ok 40249 194: ok 40250 194: ok 40251 194: ok 40252 194: ok 40253 194: ok 40254 194: ok 40255 194: ok 40256 194: ok 40257 194: ok 40258 194: ok 40259 194: ok 40260 194: ok 40261 194: ok 40262 194: ok 40263 194: ok 40264 194: ok 40265 194: ok 40266 194: ok 40267 194: ok 40268 194: ok 40269 194: ok 40270 194: ok 40271 194: ok 40272 194: ok 40273 194: ok 40274 194: ok 40275 194: ok 40276 194: ok 40277 194: ok 40278 194: ok 40279 194: ok 40280 194: ok 40281 194: ok 40282 194: ok 40283 194: ok 40284 194: ok 40285 194: ok 40286 194: ok 40287 194: ok 40288 194: ok 40289 194: ok 40290 194: ok 40291 194: ok 40292 194: ok 40293 194: ok 40294 194: ok 40295 194: ok 40296 194: ok 40297 194: ok 40298 194: ok 40299 194: ok 40300 194: ok 40301 194: ok 40302 194: ok 40303 194: ok 40304 194: ok 40305 194: ok 40306 194: ok 40307 194: ok 40308 194: ok 40309 194: ok 40310 194: ok 40311 194: ok 40312 194: ok 40313 194: ok 40314 194: ok 40315 194: ok 40316 194: ok 40317 194: ok 40318 194: ok 40319 194: ok 40320 194: ok 40321 194: ok 40322 194: ok 40323 194: ok 40324 194: ok 40325 194: ok 40326 194: ok 40327 194: ok 40328 194: ok 40329 194: ok 40330 194: ok 40331 194: ok 40332 194: ok 40333 194: ok 40334 194: ok 40335 194: ok 40336 194: ok 40337 194: ok 40338 194: ok 40339 194: ok 40340 194: ok 40341 194: ok 40342 194: ok 40343 194: ok 40344 194: ok 40345 194: ok 40346 194: ok 40347 194: ok 40348 194: ok 40349 194: ok 40350 194: ok 40351 194: ok 40352 194: ok 40353 194: ok 40354 194: ok 40355 194: ok 40356 194: ok 40357 194: ok 40358 194: ok 40359 194: ok 40360 194: ok 40361 194: ok 40362 194: ok 40363 194: ok 40364 194: ok 40365 194: ok 40366 194: ok 40367 194: ok 40368 194: ok 40369 194: ok 40370 194: ok 40371 194: ok 40372 194: ok 40373 194: ok 40374 194: ok 40375 194: ok 40376 194: ok 40377 194: ok 40378 194: ok 40379 194: ok 40380 194: ok 40381 194: ok 40382 194: ok 40383 194: ok 40384 194: ok 40385 194: ok 40386 194: ok 40387 194: ok 40388 194: ok 40389 194: ok 40390 194: ok 40391 194: ok 40392 194: ok 40393 194: ok 40394 194: ok 40395 194: ok 40396 194: ok 40397 194: ok 40398 194: ok 40399 194: ok 40400 194: ok 40401 194: ok 40402 194: ok 40403 194: ok 40404 194: ok 40405 194: ok 40406 194: ok 40407 194: ok 40408 194: ok 40409 194: ok 40410 194: ok 40411 194: ok 40412 194: ok 40413 194: ok 40414 194: ok 40415 194: ok 40416 194: ok 40417 194: ok 40418 194: ok 40419 194: ok 40420 194: ok 40421 194: ok 40422 194: ok 40423 194: ok 40424 194: ok 40425 194: ok 40426 194: ok 40427 194: ok 40428 194: ok 40429 194: ok 40430 194: ok 40431 194: ok 40432 194: ok 40433 194: ok 40434 194: ok 40435 194: ok 40436 194: ok 40437 194: ok 40438 194: ok 40439 194: ok 40440 194: ok 40441 194: ok 40442 194: ok 40443 194: ok 40444 194: ok 40445 194: ok 40446 194: ok 40447 194: ok 40448 194: ok 40449 194: ok 40450 194: ok 40451 194: ok 40452 194: ok 40453 194: ok 40454 194: ok 40455 194: ok 40456 194: ok 40457 194: ok 40458 194: ok 40459 194: ok 40460 194: ok 40461 194: ok 40462 194: ok 40463 194: ok 40464 194: ok 40465 194: ok 40466 194: ok 40467 194: ok 40468 194: ok 40469 194: ok 40470 194: ok 40471 194: ok 40472 194: ok 40473 194: ok 40474 194: ok 40475 194: ok 40476 194: ok 40477 194: ok 40478 194: ok 40479 194: ok 40480 194: ok 40481 194: ok 40482 194: ok 40483 194: ok 40484 194: ok 40485 194: ok 40486 194: ok 40487 194: ok 40488 194: ok 40489 194: ok 40490 194: ok 40491 194: ok 40492 194: ok 40493 194: ok 40494 194: ok 40495 194: ok 40496 194: ok 40497 194: ok 40498 194: ok 40499 194: ok 40500 194: ok 40501 194: ok 40502 194: ok 40503 194: ok 40504 194: ok 40505 194: ok 40506 194: ok 40507 194: ok 40508 194: ok 40509 194: ok 40510 194: ok 40511 194: ok 40512 194: ok 40513 194: ok 40514 194: ok 40515 194: ok 40516 194: ok 40517 194: ok 40518 194: ok 40519 194: ok 40520 194: ok 40521 194: ok 40522 194: ok 40523 194: ok 40524 194: ok 40525 194: ok 40526 194: ok 40527 194: ok 40528 194: ok 40529 194: ok 40530 194: ok 40531 194: ok 40532 194: ok 40533 194: ok 40534 194: ok 40535 194: ok 40536 194: ok 40537 194: ok 40538 194: ok 40539 194: ok 40540 194: ok 40541 194: ok 40542 194: ok 40543 194: ok 40544 194: ok 40545 194: ok 40546 194: ok 40547 194: ok 40548 194: ok 40549 194: ok 40550 194: ok 40551 194: ok 40552 194: ok 40553 194: ok 40554 194: ok 40555 194: ok 40556 194: ok 40557 194: ok 40558 194: ok 40559 194: ok 40560 194: ok 40561 194: ok 40562 194: ok 40563 194: ok 40564 194: ok 40565 194: ok 40566 194: ok 40567 194: ok 40568 194: ok 40569 194: ok 40570 194: ok 40571 194: ok 40572 194: ok 40573 194: ok 40574 194: ok 40575 194: ok 40576 194: ok 40577 194: ok 40578 194: ok 40579 194: ok 40580 194: ok 40581 194: ok 40582 194: ok 40583 194: ok 40584 194: ok 40585 194: ok 40586 194: ok 40587 194: ok 40588 194: ok 40589 194: ok 40590 194: ok 40591 194: ok 40592 194: ok 40593 194: ok 40594 194: ok 40595 194: ok 40596 194: ok 40597 194: ok 40598 194: ok 40599 194: ok 40600 194: ok 40601 194: ok 40602 194: ok 40603 194: ok 40604 194: ok 40605 194: ok 40606 194: ok 40607 194: ok 40608 194: ok 40609 194: ok 40610 194: ok 40611 194: ok 40612 194: ok 40613 194: ok 40614 194: ok 40615 194: ok 40616 194: ok 40617 194: ok 40618 194: ok 40619 194: ok 40620 194: ok 40621 194: ok 40622 194: ok 40623 194: ok 40624 194: ok 40625 194: ok 40626 194: ok 40627 194: ok 40628 194: ok 40629 194: ok 40630 194: ok 40631 194: ok 40632 194: ok 40633 194: ok 40634 194: ok 40635 194: ok 40636 194: ok 40637 194: ok 40638 194: ok 40639 194: ok 40640 194: ok 40641 194: ok 40642 194: ok 40643 194: ok 40644 194: ok 40645 194: ok 40646 194: ok 40647 194: ok 40648 194: ok 40649 194: ok 40650 194: ok 40651 194: ok 40652 194: ok 40653 194: ok 40654 194: ok 40655 194: ok 40656 194: ok 40657 194: ok 40658 194: ok 40659 194: ok 40660 194: ok 40661 194: ok 40662 194: ok 40663 194: ok 40664 194: ok 40665 194: ok 40666 194: ok 40667 194: ok 40668 194: ok 40669 194: ok 40670 194: ok 40671 194: ok 40672 194: ok 40673 194: ok 40674 194: ok 40675 194: ok 40676 194: ok 40677 194: ok 40678 194: ok 40679 194: ok 40680 194: ok 40681 194: ok 40682 194: ok 40683 194: ok 40684 194: ok 40685 194: ok 40686 194: ok 40687 194: ok 40688 194: ok 40689 194: ok 40690 194: ok 40691 194: ok 40692 194: ok 40693 194: ok 40694 194: ok 40695 194: ok 40696 194: ok 40697 194: ok 40698 194: ok 40699 194: ok 40700 194: ok 40701 194: ok 40702 194: ok 40703 194: ok 40704 194: ok 40705 194: ok 40706 194: ok 40707 194: ok 40708 194: ok 40709 194: ok 40710 194: ok 40711 194: ok 40712 194: ok 40713 194: ok 40714 194: ok 40715 194: ok 40716 194: ok 40717 194: ok 40718 194: ok 40719 194: ok 40720 194: ok 40721 194: ok 40722 194: ok 40723 194: ok 40724 194: ok 40725 194: ok 40726 194: ok 40727 194: ok 40728 194: ok 40729 194: ok 40730 194: ok 40731 194: ok 40732 194: ok 40733 194: ok 40734 194: ok 40735 194: ok 40736 194: ok 40737 194: ok 40738 194: ok 40739 194: ok 40740 194: ok 40741 194: ok 40742 194: ok 40743 194: ok 40744 194: ok 40745 194: ok 40746 194: ok 40747 194: ok 40748 194: ok 40749 194: ok 40750 194: ok 40751 194: ok 40752 194: ok 40753 194: ok 40754 194: ok 40755 194: ok 40756 194: ok 40757 194: ok 40758 194: ok 40759 194: ok 40760 194: ok 40761 194: ok 40762 194: ok 40763 194: ok 40764 194: ok 40765 194: ok 40766 194: ok 40767 194: ok 40768 194: ok 40769 194: ok 40770 194: ok 40771 194: ok 40772 194: ok 40773 194: ok 40774 194: ok 40775 194: ok 40776 194: ok 40777 194: ok 40778 194: ok 40779 194: ok 40780 194: ok 40781 194: ok 40782 194: ok 40783 194: ok 40784 194: ok 40785 194: ok 40786 194: ok 40787 194: ok 40788 194: ok 40789 194: ok 40790 194: ok 40791 194: ok 40792 194: ok 40793 194: ok 40794 194: ok 40795 194: ok 40796 194: ok 40797 194: ok 40798 194: ok 40799 194: ok 40800 194: ok 40801 194: ok 40802 194: ok 40803 194: ok 40804 194: ok 40805 194: ok 40806 194: ok 40807 194: ok 40808 194: ok 40809 194: ok 40810 194: ok 40811 194: ok 40812 194: ok 40813 194: ok 40814 194: ok 40815 194: ok 40816 194: ok 40817 194: ok 40818 194: ok 40819 194: ok 40820 194: ok 40821 194: ok 40822 194: ok 40823 194: ok 40824 194: ok 40825 194: ok 40826 194: ok 40827 194: ok 40828 194: ok 40829 194: ok 40830 194: ok 40831 194: ok 40832 194: ok 40833 194: ok 40834 194: ok 40835 194: ok 40836 194: ok 40837 194: ok 40838 194: ok 40839 194: ok 40840 194: ok 40841 194: ok 40842 194: ok 40843 194: ok 40844 194: ok 40845 194: ok 40846 194: ok 40847 194: ok 40848 194: ok 40849 194: ok 40850 194: ok 40851 194: ok 40852 194: ok 40853 194: ok 40854 194: ok 40855 194: ok 40856 194: ok 40857 194: ok 40858 194: ok 40859 194: ok 40860 194: ok 40861 194: ok 40862 194: ok 40863 194: ok 40864 194: ok 40865 194: ok 40866 194: ok 40867 194: ok 40868 194: ok 40869 194: ok 40870 194: ok 40871 194: ok 40872 194: ok 40873 194: ok 40874 194: ok 40875 194: ok 40876 194: ok 40877 194: ok 40878 194: ok 40879 194: ok 40880 194: ok 40881 194: ok 40882 194: ok 40883 194: ok 40884 194: ok 40885 194: ok 40886 194: ok 40887 194: ok 40888 194: ok 40889 194: ok 40890 194: ok 40891 194: ok 40892 194: ok 40893 194: ok 40894 194: ok 40895 194: ok 40896 194: ok 40897 194: ok 40898 194: ok 40899 194: ok 40900 194: ok 40901 194: ok 40902 194: ok 40903 194: ok 40904 194: ok 40905 194: ok 40906 194: ok 40907 194: ok 40908 194: ok 40909 194: ok 40910 194: ok 40911 194: ok 40912 194: ok 40913 194: ok 40914 194: ok 40915 194: ok 40916 194: ok 40917 194: ok 40918 194: ok 40919 194: ok 40920 194: ok 40921 194: ok 40922 194: ok 40923 194: ok 40924 194: ok 40925 194: ok 40926 194: ok 40927 194: ok 40928 194: ok 40929 194: ok 40930 194: ok 40931 194: ok 40932 194: ok 40933 194: ok 40934 194: ok 40935 194: ok 40936 194: ok 40937 194: ok 40938 194: ok 40939 194: ok 40940 194: ok 40941 194: ok 40942 194: ok 40943 194: ok 40944 194: ok 40945 194: ok 40946 194: ok 40947 194: ok 40948 194: ok 40949 194: ok 40950 194: ok 40951 194: ok 40952 194: ok 40953 194: ok 40954 194: ok 40955 194: ok 40956 194: ok 40957 194: ok 40958 194: ok 40959 194: ok 40960 194: ok 40961 194: ok 40962 194: ok 40963 194: ok 40964 194: ok 40965 194: ok 40966 194: ok 40967 194: ok 40968 194: ok 40969 194: ok 40970 194: ok 40971 194: ok 40972 194: ok 40973 194: ok 40974 194: ok 40975 194: ok 40976 194: ok 40977 194: ok 40978 194: ok 40979 194: ok 40980 194: ok 40981 194: ok 40982 194: ok 40983 194: ok 40984 194: ok 40985 194: ok 40986 194: ok 40987 194: ok 40988 194: ok 40989 194: ok 40990 194: ok 40991 194: ok 40992 194: ok 40993 194: ok 40994 194: ok 40995 194: ok 40996 194: ok 40997 194: ok 40998 194: ok 40999 194: ok 41000 194: ok 41001 194: ok 41002 194: ok 41003 194: ok 41004 194: ok 41005 194: ok 41006 194: ok 41007 194: ok 41008 194: ok 41009 194: ok 41010 194: ok 41011 194: ok 41012 194: ok 41013 194: ok 41014 194: ok 41015 194: ok 41016 194: ok 41017 194: ok 41018 194: ok 41019 194: ok 41020 194: ok 41021 194: ok 41022 194: ok 41023 194: ok 41024 194: ok 41025 194: ok 41026 194: ok 41027 194: ok 41028 194: ok 41029 194: ok 41030 194: ok 41031 194: ok 41032 194: ok 41033 194: ok 41034 194: ok 41035 194: ok 41036 194: ok 41037 194: ok 41038 194: ok 41039 194: ok 41040 194: ok 41041 194: ok 41042 194: ok 41043 194: ok 41044 194: ok 41045 194: ok 41046 194: ok 41047 194: ok 41048 194: ok 41049 194: ok 41050 194: ok 41051 194: ok 41052 194: ok 41053 194: ok 41054 194: ok 41055 194: ok 41056 194: ok 41057 194: ok 41058 194: ok 41059 194: ok 41060 194: ok 41061 194: ok 41062 194: ok 41063 194: ok 41064 194: ok 41065 194: ok 41066 194: ok 41067 194: ok 41068 194: ok 41069 194: ok 41070 194: ok 41071 194: ok 41072 194: ok 41073 194: ok 41074 194: ok 41075 194: ok 41076 194: ok 41077 194: ok 41078 194: ok 41079 194: ok 41080 194: ok 41081 194: ok 41082 194: ok 41083 194: ok 41084 194: ok 41085 194: ok 41086 194: ok 41087 194: ok 41088 194: ok 41089 194: ok 41090 194: ok 41091 194: ok 41092 194: ok 41093 194: ok 41094 194: ok 41095 194: ok 41096 194: ok 41097 194: ok 41098 194: ok 41099 194: ok 41100 194: ok 41101 194: ok 41102 194: ok 41103 194: ok 41104 194: ok 41105 194: ok 41106 194: ok 41107 194: ok 41108 194: ok 41109 194: ok 41110 194: ok 41111 194: ok 41112 194: ok 41113 194: ok 41114 194: ok 41115 194: ok 41116 194: ok 41117 194: ok 41118 194: ok 41119 194: ok 41120 194: ok 41121 194: ok 41122 194: ok 41123 194: ok 41124 194: ok 41125 194: ok 41126 194: ok 41127 194: ok 41128 194: ok 41129 194: ok 41130 194: ok 41131 194: ok 41132 194: ok 41133 194: ok 41134 194: ok 41135 194: ok 41136 194: ok 41137 194: ok 41138 194: ok 41139 194: ok 41140 194: ok 41141 194: ok 41142 194: ok 41143 194: ok 41144 194: ok 41145 194: ok 41146 194: ok 41147 194: ok 41148 194: ok 41149 194: ok 41150 194: ok 41151 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ok 41223 194: ok 41224 194: ok 41225 194: ok 41226 194: ok 41227 194: ok 41228 194: ok 41229 194: ok 41230 194: ok 41231 194: ok 41232 194: ok 41233 194: ok 41234 194: ok 41235 194: ok 41236 194: ok 41237 194: ok 41238 194: ok 41239 194: ok 41240 194: ok 41241 194: ok 41242 194: ok 41243 194: ok 41244 194: ok 41245 194: ok 41246 194: ok 41247 194: ok 41248 194: ok 41249 194: ok 41250 194: ok 41251 194: ok 41252 194: ok 41253 194: ok 41254 194: ok 41255 194: ok 41256 194: ok 41257 194: ok 41258 194: ok 41259 194: ok 41260 194: ok 41261 194: ok 41262 194: ok 41263 194: ok 41264 194: ok 41265 194: ok 41266 194: ok 41267 194: ok 41268 194: ok 41269 194: ok 41270 194: ok 41271 194: ok 41272 194: ok 41273 194: ok 41274 194: ok 41275 194: ok 41276 194: ok 41277 194: ok 41278 194: ok 41279 194: ok 41280 194: ok 41281 194: ok 41282 194: ok 41283 194: ok 41284 194: ok 41285 194: ok 41286 194: ok 41287 194: ok 41288 194: ok 41289 194: ok 41290 194: ok 41291 194: ok 41292 194: ok 41293 194: ok 41294 194: ok 41295 194: ok 41296 194: ok 41297 194: ok 41298 194: ok 41299 194: ok 41300 194: ok 41301 194: ok 41302 194: ok 41303 194: ok 41304 194: ok 41305 194: ok 41306 194: ok 41307 194: ok 41308 194: ok 41309 194: ok 41310 194: ok 41311 194: ok 41312 194: ok 41313 194: ok 41314 194: ok 41315 194: ok 41316 194: ok 41317 194: ok 41318 194: ok 41319 194: ok 41320 194: ok 41321 194: ok 41322 194: ok 41323 194: ok 41324 194: ok 41325 194: ok 41326 194: ok 41327 194: ok 41328 194: ok 41329 194: ok 41330 194: ok 41331 194: ok 41332 194: ok 41333 194: ok 41334 194: ok 41335 194: ok 41336 194: ok 41337 194: ok 41338 194: ok 41339 194: ok 41340 194: ok 41341 194: ok 41342 194: ok 41343 194: ok 41344 194: ok 41345 194: ok 41346 194: ok 41347 194: ok 41348 194: ok 41349 194: ok 41350 194: ok 41351 194: ok 41352 194: ok 41353 194: ok 41354 194: ok 41355 194: ok 41356 194: ok 41357 194: ok 41358 194: ok 41359 194: ok 41360 194: ok 41361 194: ok 41362 194: ok 41363 194: ok 41364 194: ok 41365 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ok 41437 194: ok 41438 194: ok 41439 194: ok 41440 194: ok 41441 194: ok 41442 194: ok 41443 194: ok 41444 194: ok 41445 194: ok 41446 194: ok 41447 194: ok 41448 194: ok 41449 194: ok 41450 194: ok 41451 194: ok 41452 194: ok 41453 194: ok 41454 194: ok 41455 194: ok 41456 194: ok 41457 194: ok 41458 194: ok 41459 194: ok 41460 194: ok 41461 194: ok 41462 194: ok 41463 194: ok 41464 194: ok 41465 194: ok 41466 194: ok 41467 194: ok 41468 194: ok 41469 194: ok 41470 194: ok 41471 194: ok 41472 194: ok 41473 194: ok 41474 194: ok 41475 194: ok 41476 194: ok 41477 194: ok 41478 194: ok 41479 194: ok 41480 194: ok 41481 194: ok 41482 194: ok 41483 194: ok 41484 194: ok 41485 194: ok 41486 194: ok 41487 194: ok 41488 194: ok 41489 194: ok 41490 194: ok 41491 194: ok 41492 194: ok 41493 194: ok 41494 194: ok 41495 194: ok 41496 194: ok 41497 194: ok 41498 194: ok 41499 194: ok 41500 194: ok 41501 194: ok 41502 194: ok 41503 194: ok 41504 194: ok 41505 194: ok 41506 194: ok 41507 194: ok 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ok 42293 194: ok 42294 194: ok 42295 194: ok 42296 194: ok 42297 194: ok 42298 194: ok 42299 194: ok 42300 194: ok 42301 194: ok 42302 194: ok 42303 194: ok 42304 194: ok 42305 194: ok 42306 194: ok 42307 194: ok 42308 194: ok 42309 194: ok 42310 194: ok 42311 194: ok 42312 194: ok 42313 194: ok 42314 194: ok 42315 194: ok 42316 194: ok 42317 194: ok 42318 194: ok 42319 194: ok 42320 194: ok 42321 194: ok 42322 194: ok 42323 194: ok 42324 194: ok 42325 194: ok 42326 194: ok 42327 194: ok 42328 194: ok 42329 194: ok 42330 194: ok 42331 194: ok 42332 194: ok 42333 194: ok 42334 194: ok 42335 194: ok 42336 194: ok 42337 194: ok 42338 194: ok 42339 194: ok 42340 194: ok 42341 194: ok 42342 194: ok 42343 194: ok 42344 194: ok 42345 194: ok 42346 194: ok 42347 194: ok 42348 194: ok 42349 194: ok 42350 194: ok 42351 194: ok 42352 194: ok 42353 194: ok 42354 194: ok 42355 194: ok 42356 194: ok 42357 194: ok 42358 194: ok 42359 194: ok 42360 194: ok 42361 194: ok 42362 194: ok 42363 194: ok 42364 194: ok 42365 194: ok 42366 194: ok 42367 194: ok 42368 194: ok 42369 194: ok 42370 194: ok 42371 194: ok 42372 194: ok 42373 194: ok 42374 194: ok 42375 194: ok 42376 194: ok 42377 194: ok 42378 194: ok 42379 194: ok 42380 194: ok 42381 194: ok 42382 194: ok 42383 194: ok 42384 194: ok 42385 194: ok 42386 194: ok 42387 194: ok 42388 194: ok 42389 194: ok 42390 194: ok 42391 194: ok 42392 194: ok 42393 194: ok 42394 194: ok 42395 194: ok 42396 194: ok 42397 194: ok 42398 194: ok 42399 194: ok 42400 194: ok 42401 194: ok 42402 194: ok 42403 194: ok 42404 194: ok 42405 194: ok 42406 194: ok 42407 194: ok 42408 194: ok 42409 194: ok 42410 194: ok 42411 194: ok 42412 194: ok 42413 194: ok 42414 194: ok 42415 194: ok 42416 194: ok 42417 194: ok 42418 194: ok 42419 194: ok 42420 194: ok 42421 194: ok 42422 194: ok 42423 194: ok 42424 194: ok 42425 194: ok 42426 194: ok 42427 194: ok 42428 194: ok 42429 194: ok 42430 194: ok 42431 194: ok 42432 194: ok 42433 194: ok 42434 194: ok 42435 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ok 42507 194: ok 42508 194: ok 42509 194: ok 42510 194: ok 42511 194: ok 42512 194: ok 42513 194: ok 42514 194: ok 42515 194: ok 42516 194: ok 42517 194: ok 42518 194: ok 42519 194: ok 42520 194: ok 42521 194: ok 42522 194: ok 42523 194: ok 42524 194: ok 42525 194: ok 42526 194: ok 42527 194: ok 42528 194: ok 42529 194: ok 42530 194: ok 42531 194: ok 42532 194: ok 42533 194: ok 42534 194: ok 42535 194: ok 42536 194: ok 42537 194: ok 42538 194: ok 42539 194: ok 42540 194: ok 42541 194: ok 42542 194: ok 42543 194: ok 42544 194: ok 42545 194: ok 42546 194: ok 42547 194: ok 42548 194: ok 42549 194: ok 42550 194: ok 42551 194: ok 42552 194: ok 42553 194: ok 42554 194: ok 42555 194: ok 42556 194: ok 42557 194: ok 42558 194: ok 42559 194: ok 42560 194: ok 42561 194: ok 42562 194: ok 42563 194: ok 42564 194: ok 42565 194: ok 42566 194: ok 42567 194: ok 42568 194: ok 42569 194: ok 42570 194: ok 42571 194: ok 42572 194: ok 42573 194: ok 42574 194: ok 42575 194: ok 42576 194: ok 42577 194: ok 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ok 42935 194: ok 42936 194: ok 42937 194: ok 42938 194: ok 42939 194: ok 42940 194: ok 42941 194: ok 42942 194: ok 42943 194: ok 42944 194: ok 42945 194: ok 42946 194: ok 42947 194: ok 42948 194: ok 42949 194: ok 42950 194: ok 42951 194: ok 42952 194: ok 42953 194: ok 42954 194: ok 42955 194: ok 42956 194: ok 42957 194: ok 42958 194: ok 42959 194: ok 42960 194: ok 42961 194: ok 42962 194: ok 42963 194: ok 42964 194: ok 42965 194: ok 42966 194: ok 42967 194: ok 42968 194: ok 42969 194: ok 42970 194: ok 42971 194: ok 42972 194: ok 42973 194: ok 42974 194: ok 42975 194: ok 42976 194: ok 42977 194: ok 42978 194: ok 42979 194: ok 42980 194: ok 42981 194: ok 42982 194: ok 42983 194: ok 42984 194: ok 42985 194: ok 42986 194: ok 42987 194: ok 42988 194: ok 42989 194: ok 42990 194: ok 42991 194: ok 42992 194: ok 42993 194: ok 42994 194: ok 42995 194: ok 42996 194: ok 42997 194: ok 42998 194: ok 42999 194: ok 43000 194: ok 43001 194: ok 43002 194: ok 43003 194: ok 43004 194: ok 43005 194: ok 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ok 43149 194: ok 43150 194: ok 43151 194: ok 43152 194: ok 43153 194: ok 43154 194: ok 43155 194: ok 43156 194: ok 43157 194: ok 43158 194: ok 43159 194: ok 43160 194: ok 43161 194: ok 43162 194: ok 43163 194: ok 43164 194: ok 43165 194: ok 43166 194: ok 43167 194: ok 43168 194: ok 43169 194: ok 43170 194: ok 43171 194: ok 43172 194: ok 43173 194: ok 43174 194: ok 43175 194: ok 43176 194: ok 43177 194: ok 43178 194: ok 43179 194: ok 43180 194: ok 43181 194: ok 43182 194: ok 43183 194: ok 43184 194: ok 43185 194: ok 43186 194: ok 43187 194: ok 43188 194: ok 43189 194: ok 43190 194: ok 43191 194: ok 43192 194: ok 43193 194: ok 43194 194: ok 43195 194: ok 43196 194: ok 43197 194: ok 43198 194: ok 43199 194: ok 43200 194: ok 43201 194: ok 43202 194: ok 43203 194: ok 43204 194: ok 43205 194: ok 43206 194: ok 43207 194: ok 43208 194: ok 43209 194: ok 43210 194: ok 43211 194: ok 43212 194: ok 43213 194: ok 43214 194: ok 43215 194: ok 43216 194: ok 43217 194: ok 43218 194: ok 43219 194: ok 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ok 43791 194: ok 43792 194: ok 43793 194: ok 43794 194: ok 43795 194: ok 43796 194: ok 43797 194: ok 43798 194: ok 43799 194: ok 43800 194: ok 43801 194: ok 43802 194: ok 43803 194: ok 43804 194: ok 43805 194: ok 43806 194: ok 43807 194: ok 43808 194: ok 43809 194: ok 43810 194: ok 43811 194: ok 43812 194: ok 43813 194: ok 43814 194: ok 43815 194: ok 43816 194: ok 43817 194: ok 43818 194: ok 43819 194: ok 43820 194: ok 43821 194: ok 43822 194: ok 43823 194: ok 43824 194: ok 43825 194: ok 43826 194: ok 43827 194: ok 43828 194: ok 43829 194: ok 43830 194: ok 43831 194: ok 43832 194: ok 43833 194: ok 43834 194: ok 43835 194: ok 43836 194: ok 43837 194: ok 43838 194: ok 43839 194: ok 43840 194: ok 43841 194: ok 43842 194: ok 43843 194: ok 43844 194: ok 43845 194: ok 43846 194: ok 43847 194: ok 43848 194: ok 43849 194: ok 43850 194: ok 43851 194: ok 43852 194: ok 43853 194: ok 43854 194: ok 43855 194: ok 43856 194: ok 43857 194: ok 43858 194: ok 43859 194: ok 43860 194: ok 43861 194: ok 43862 194: ok 43863 194: ok 43864 194: ok 43865 194: ok 43866 194: ok 43867 194: ok 43868 194: ok 43869 194: ok 43870 194: ok 43871 194: ok 43872 194: ok 43873 194: ok 43874 194: ok 43875 194: ok 43876 194: ok 43877 194: ok 43878 194: ok 43879 194: ok 43880 194: ok 43881 194: ok 43882 194: ok 43883 194: ok 43884 194: ok 43885 194: ok 43886 194: ok 43887 194: ok 43888 194: ok 43889 194: ok 43890 194: ok 43891 194: ok 43892 194: ok 43893 194: ok 43894 194: ok 43895 194: ok 43896 194: ok 43897 194: ok 43898 194: ok 43899 194: ok 43900 194: ok 43901 194: ok 43902 194: ok 43903 194: ok 43904 194: ok 43905 194: ok 43906 194: ok 43907 194: ok 43908 194: ok 43909 194: ok 43910 194: ok 43911 194: ok 43912 194: ok 43913 194: ok 43914 194: ok 43915 194: ok 43916 194: ok 43917 194: ok 43918 194: ok 43919 194: ok 43920 194: ok 43921 194: ok 43922 194: ok 43923 194: ok 43924 194: ok 43925 194: ok 43926 194: ok 43927 194: ok 43928 194: ok 43929 194: ok 43930 194: ok 43931 194: ok 43932 194: ok 43933 194: ok 43934 194: ok 43935 194: ok 43936 194: ok 43937 194: ok 43938 194: ok 43939 194: ok 43940 194: ok 43941 194: ok 43942 194: ok 43943 194: ok 43944 194: ok 43945 194: ok 43946 194: ok 43947 194: ok 43948 194: ok 43949 194: ok 43950 194: ok 43951 194: ok 43952 194: ok 43953 194: ok 43954 194: ok 43955 194: ok 43956 194: ok 43957 194: ok 43958 194: ok 43959 194: ok 43960 194: ok 43961 194: ok 43962 194: ok 43963 194: ok 43964 194: ok 43965 194: ok 43966 194: ok 43967 194: ok 43968 194: ok 43969 194: ok 43970 194: ok 43971 194: ok 43972 194: ok 43973 194: ok 43974 194: ok 43975 194: ok 43976 194: ok 43977 194: ok 43978 194: ok 43979 194: ok 43980 194: ok 43981 194: ok 43982 194: ok 43983 194: ok 43984 194: ok 43985 194: ok 43986 194: ok 43987 194: ok 43988 194: ok 43989 194: ok 43990 194: ok 43991 194: ok 43992 194: ok 43993 194: ok 43994 194: ok 43995 194: ok 43996 194: ok 43997 194: ok 43998 194: ok 43999 194: ok 44000 194: ok 44001 194: ok 44002 194: ok 44003 194: ok 44004 194: ok 44005 194: ok 44006 194: ok 44007 194: ok 44008 194: ok 44009 194: ok 44010 194: ok 44011 194: ok 44012 194: ok 44013 194: ok 44014 194: ok 44015 194: ok 44016 194: ok 44017 194: ok 44018 194: ok 44019 194: ok 44020 194: ok 44021 194: ok 44022 194: ok 44023 194: ok 44024 194: ok 44025 194: ok 44026 194: ok 44027 194: ok 44028 194: ok 44029 194: ok 44030 194: ok 44031 194: ok 44032 194: ok 44033 194: ok 44034 194: ok 44035 194: ok 44036 194: ok 44037 194: ok 44038 194: ok 44039 194: ok 44040 194: ok 44041 194: ok 44042 194: ok 44043 194: ok 44044 194: ok 44045 194: ok 44046 194: ok 44047 194: ok 44048 194: ok 44049 194: ok 44050 194: ok 44051 194: ok 44052 194: ok 44053 194: ok 44054 194: ok 44055 194: ok 44056 194: ok 44057 194: ok 44058 194: ok 44059 194: ok 44060 194: ok 44061 194: ok 44062 194: ok 44063 194: ok 44064 194: ok 44065 194: ok 44066 194: ok 44067 194: ok 44068 194: ok 44069 194: ok 44070 194: ok 44071 194: ok 44072 194: ok 44073 194: ok 44074 194: ok 44075 194: ok 44076 194: ok 44077 194: ok 44078 194: ok 44079 194: ok 44080 194: ok 44081 194: ok 44082 194: ok 44083 194: ok 44084 194: ok 44085 194: ok 44086 194: ok 44087 194: ok 44088 194: ok 44089 194: ok 44090 194: ok 44091 194: ok 44092 194: ok 44093 194: ok 44094 194: ok 44095 194: ok 44096 194: ok 44097 194: ok 44098 194: ok 44099 194: ok 44100 194: ok 44101 194: ok 44102 194: ok 44103 194: ok 44104 194: ok 44105 194: ok 44106 194: ok 44107 194: ok 44108 194: ok 44109 194: ok 44110 194: ok 44111 194: ok 44112 194: ok 44113 194: ok 44114 194: ok 44115 194: ok 44116 194: ok 44117 194: ok 44118 194: ok 44119 194: ok 44120 194: ok 44121 194: ok 44122 194: ok 44123 194: ok 44124 194: ok 44125 194: ok 44126 194: ok 44127 194: ok 44128 194: ok 44129 194: ok 44130 194: ok 44131 194: ok 44132 194: ok 44133 194: ok 44134 194: ok 44135 194: ok 44136 194: ok 44137 194: ok 44138 194: ok 44139 194: ok 44140 194: ok 44141 194: ok 44142 194: ok 44143 194: ok 44144 194: ok 44145 194: ok 44146 194: ok 44147 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ok 44219 194: ok 44220 194: ok 44221 194: ok 44222 194: ok 44223 194: ok 44224 194: ok 44225 194: ok 44226 194: ok 44227 194: ok 44228 194: ok 44229 194: ok 44230 194: ok 44231 194: ok 44232 194: ok 44233 194: ok 44234 194: ok 44235 194: ok 44236 194: ok 44237 194: ok 44238 194: ok 44239 194: ok 44240 194: ok 44241 194: ok 44242 194: ok 44243 194: ok 44244 194: ok 44245 194: ok 44246 194: ok 44247 194: ok 44248 194: ok 44249 194: ok 44250 194: ok 44251 194: ok 44252 194: ok 44253 194: ok 44254 194: ok 44255 194: ok 44256 194: ok 44257 194: ok 44258 194: ok 44259 194: ok 44260 194: ok 44261 194: ok 44262 194: ok 44263 194: ok 44264 194: ok 44265 194: ok 44266 194: ok 44267 194: ok 44268 194: ok 44269 194: ok 44270 194: ok 44271 194: ok 44272 194: ok 44273 194: ok 44274 194: ok 44275 194: ok 44276 194: ok 44277 194: ok 44278 194: ok 44279 194: ok 44280 194: ok 44281 194: ok 44282 194: ok 44283 194: ok 44284 194: ok 44285 194: ok 44286 194: ok 44287 194: ok 44288 194: ok 44289 194: ok 44290 194: ok 44291 194: ok 44292 194: ok 44293 194: ok 44294 194: ok 44295 194: ok 44296 194: ok 44297 194: ok 44298 194: ok 44299 194: ok 44300 194: ok 44301 194: ok 44302 194: ok 44303 194: ok 44304 194: ok 44305 194: ok 44306 194: ok 44307 194: ok 44308 194: ok 44309 194: ok 44310 194: ok 44311 194: ok 44312 194: ok 44313 194: ok 44314 194: ok 44315 194: ok 44316 194: ok 44317 194: ok 44318 194: ok 44319 194: ok 44320 194: ok 44321 194: ok 44322 194: ok 44323 194: ok 44324 194: ok 44325 194: ok 44326 194: ok 44327 194: ok 44328 194: ok 44329 194: ok 44330 194: ok 44331 194: ok 44332 194: ok 44333 194: ok 44334 194: ok 44335 194: ok 44336 194: ok 44337 194: ok 44338 194: ok 44339 194: ok 44340 194: ok 44341 194: ok 44342 194: ok 44343 194: ok 44344 194: ok 44345 194: ok 44346 194: ok 44347 194: ok 44348 194: ok 44349 194: ok 44350 194: ok 44351 194: ok 44352 194: ok 44353 194: ok 44354 194: ok 44355 194: ok 44356 194: ok 44357 194: ok 44358 194: ok 44359 194: ok 44360 194: ok 44361 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ok 44433 194: ok 44434 194: ok 44435 194: ok 44436 194: ok 44437 194: ok 44438 194: ok 44439 194: ok 44440 194: ok 44441 194: ok 44442 194: ok 44443 194: ok 44444 194: ok 44445 194: ok 44446 194: ok 44447 194: ok 44448 194: ok 44449 194: ok 44450 194: ok 44451 194: ok 44452 194: ok 44453 194: ok 44454 194: ok 44455 194: ok 44456 194: ok 44457 194: ok 44458 194: ok 44459 194: ok 44460 194: ok 44461 194: ok 44462 194: ok 44463 194: ok 44464 194: ok 44465 194: ok 44466 194: ok 44467 194: ok 44468 194: ok 44469 194: ok 44470 194: ok 44471 194: ok 44472 194: ok 44473 194: ok 44474 194: ok 44475 194: ok 44476 194: ok 44477 194: ok 44478 194: ok 44479 194: ok 44480 194: ok 44481 194: ok 44482 194: ok 44483 194: ok 44484 194: ok 44485 194: ok 44486 194: ok 44487 194: ok 44488 194: ok 44489 194: ok 44490 194: ok 44491 194: ok 44492 194: ok 44493 194: ok 44494 194: ok 44495 194: ok 44496 194: ok 44497 194: ok 44498 194: ok 44499 194: ok 44500 194: ok 44501 194: ok 44502 194: ok 44503 194: ok 44504 194: ok 44505 194: ok 44506 194: ok 44507 194: ok 44508 194: ok 44509 194: ok 44510 194: ok 44511 194: ok 44512 194: ok 44513 194: ok 44514 194: ok 44515 194: ok 44516 194: ok 44517 194: ok 44518 194: ok 44519 194: ok 44520 194: ok 44521 194: ok 44522 194: ok 44523 194: ok 44524 194: ok 44525 194: ok 44526 194: ok 44527 194: ok 44528 194: ok 44529 194: ok 44530 194: ok 44531 194: ok 44532 194: ok 44533 194: ok 44534 194: ok 44535 194: ok 44536 194: ok 44537 194: ok 44538 194: ok 44539 194: ok 44540 194: ok 44541 194: ok 44542 194: ok 44543 194: ok 44544 194: ok 44545 194: ok 44546 194: ok 44547 194: ok 44548 194: ok 44549 194: ok 44550 194: ok 44551 194: ok 44552 194: ok 44553 194: ok 44554 194: ok 44555 194: ok 44556 194: ok 44557 194: ok 44558 194: ok 44559 194: ok 44560 194: ok 44561 194: ok 44562 194: ok 44563 194: ok 44564 194: ok 44565 194: ok 44566 194: ok 44567 194: ok 44568 194: ok 44569 194: ok 44570 194: ok 44571 194: ok 44572 194: ok 44573 194: ok 44574 194: ok 44575 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ok 44647 194: ok 44648 194: ok 44649 194: ok 44650 194: ok 44651 194: ok 44652 194: ok 44653 194: ok 44654 194: ok 44655 194: ok 44656 194: ok 44657 194: ok 44658 194: ok 44659 194: ok 44660 194: ok 44661 194: ok 44662 194: ok 44663 194: ok 44664 194: ok 44665 194: ok 44666 194: ok 44667 194: ok 44668 194: ok 44669 194: ok 44670 194: ok 44671 194: ok 44672 194: ok 44673 194: ok 44674 194: ok 44675 194: ok 44676 194: ok 44677 194: ok 44678 194: ok 44679 194: ok 44680 194: ok 44681 194: ok 44682 194: ok 44683 194: ok 44684 194: ok 44685 194: ok 44686 194: ok 44687 194: ok 44688 194: ok 44689 194: ok 44690 194: ok 44691 194: ok 44692 194: ok 44693 194: ok 44694 194: ok 44695 194: ok 44696 194: ok 44697 194: ok 44698 194: ok 44699 194: ok 44700 194: ok 44701 194: ok 44702 194: ok 44703 194: ok 44704 194: ok 44705 194: ok 44706 194: ok 44707 194: ok 44708 194: ok 44709 194: ok 44710 194: ok 44711 194: ok 44712 194: ok 44713 194: ok 44714 194: ok 44715 194: ok 44716 194: ok 44717 194: ok 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ok 44861 194: ok 44862 194: ok 44863 194: ok 44864 194: ok 44865 194: ok 44866 194: ok 44867 194: ok 44868 194: ok 44869 194: ok 44870 194: ok 44871 194: ok 44872 194: ok 44873 194: ok 44874 194: ok 44875 194: ok 44876 194: ok 44877 194: ok 44878 194: ok 44879 194: ok 44880 194: ok 44881 194: ok 44882 194: ok 44883 194: ok 44884 194: ok 44885 194: ok 44886 194: ok 44887 194: ok 44888 194: ok 44889 194: ok 44890 194: ok 44891 194: ok 44892 194: ok 44893 194: ok 44894 194: ok 44895 194: ok 44896 194: ok 44897 194: ok 44898 194: ok 44899 194: ok 44900 194: ok 44901 194: ok 44902 194: ok 44903 194: ok 44904 194: ok 44905 194: ok 44906 194: ok 44907 194: ok 44908 194: ok 44909 194: ok 44910 194: ok 44911 194: ok 44912 194: ok 44913 194: ok 44914 194: ok 44915 194: ok 44916 194: ok 44917 194: ok 44918 194: ok 44919 194: ok 44920 194: ok 44921 194: ok 44922 194: ok 44923 194: ok 44924 194: ok 44925 194: ok 44926 194: ok 44927 194: ok 44928 194: ok 44929 194: ok 44930 194: ok 44931 194: ok 44932 194: ok 44933 194: ok 44934 194: ok 44935 194: ok 44936 194: ok 44937 194: ok 44938 194: ok 44939 194: ok 44940 194: ok 44941 194: ok 44942 194: ok 44943 194: ok 44944 194: ok 44945 194: ok 44946 194: ok 44947 194: ok 44948 194: ok 44949 194: ok 44950 194: ok 44951 194: ok 44952 194: ok 44953 194: ok 44954 194: ok 44955 194: ok 44956 194: ok 44957 194: ok 44958 194: ok 44959 194: ok 44960 194: ok 44961 194: ok 44962 194: ok 44963 194: ok 44964 194: ok 44965 194: ok 44966 194: ok 44967 194: ok 44968 194: ok 44969 194: ok 44970 194: ok 44971 194: ok 44972 194: ok 44973 194: ok 44974 194: ok 44975 194: ok 44976 194: ok 44977 194: ok 44978 194: ok 44979 194: ok 44980 194: ok 44981 194: ok 44982 194: ok 44983 194: ok 44984 194: ok 44985 194: ok 44986 194: ok 44987 194: ok 44988 194: ok 44989 194: ok 44990 194: ok 44991 194: ok 44992 194: ok 44993 194: ok 44994 194: ok 44995 194: ok 44996 194: ok 44997 194: ok 44998 194: ok 44999 194: ok 45000 194: ok 45001 194: ok 45002 194: ok 45003 194: ok 45004 194: ok 45005 194: ok 45006 194: ok 45007 194: ok 45008 194: ok 45009 194: ok 45010 194: ok 45011 194: ok 45012 194: ok 45013 194: ok 45014 194: ok 45015 194: ok 45016 194: ok 45017 194: ok 45018 194: ok 45019 194: ok 45020 194: ok 45021 194: ok 45022 194: ok 45023 194: ok 45024 194: ok 45025 194: ok 45026 194: ok 45027 194: ok 45028 194: ok 45029 194: ok 45030 194: ok 45031 194: ok 45032 194: ok 45033 194: ok 45034 194: ok 45035 194: ok 45036 194: ok 45037 194: ok 45038 194: ok 45039 194: ok 45040 194: ok 45041 194: ok 45042 194: ok 45043 194: ok 45044 194: ok 45045 194: ok 45046 194: ok 45047 194: ok 45048 194: ok 45049 194: ok 45050 194: ok 45051 194: ok 45052 194: ok 45053 194: ok 45054 194: ok 45055 194: ok 45056 194: ok 45057 194: ok 45058 194: ok 45059 194: ok 45060 194: ok 45061 194: ok 45062 194: ok 45063 194: ok 45064 194: ok 45065 194: ok 45066 194: ok 45067 194: ok 45068 194: ok 45069 194: ok 45070 194: ok 45071 194: ok 45072 194: ok 45073 194: ok 45074 194: ok 45075 194: ok 45076 194: ok 45077 194: ok 45078 194: ok 45079 194: ok 45080 194: ok 45081 194: ok 45082 194: ok 45083 194: ok 45084 194: ok 45085 194: ok 45086 194: ok 45087 194: ok 45088 194: ok 45089 194: ok 45090 194: ok 45091 194: ok 45092 194: ok 45093 194: ok 45094 194: ok 45095 194: ok 45096 194: ok 45097 194: ok 45098 194: ok 45099 194: ok 45100 194: ok 45101 194: ok 45102 194: ok 45103 194: ok 45104 194: ok 45105 194: ok 45106 194: ok 45107 194: ok 45108 194: ok 45109 194: ok 45110 194: ok 45111 194: ok 45112 194: ok 45113 194: ok 45114 194: ok 45115 194: ok 45116 194: ok 45117 194: ok 45118 194: ok 45119 194: ok 45120 194: ok 45121 194: ok 45122 194: ok 45123 194: ok 45124 194: ok 45125 194: ok 45126 194: ok 45127 194: ok 45128 194: ok 45129 194: ok 45130 194: ok 45131 194: ok 45132 194: ok 45133 194: ok 45134 194: ok 45135 194: ok 45136 194: ok 45137 194: ok 45138 194: ok 45139 194: ok 45140 194: ok 45141 194: ok 45142 194: ok 45143 194: ok 45144 194: ok 45145 194: ok 45146 194: ok 45147 194: ok 45148 194: ok 45149 194: ok 45150 194: ok 45151 194: ok 45152 194: ok 45153 194: ok 45154 194: ok 45155 194: ok 45156 194: ok 45157 194: ok 45158 194: ok 45159 194: ok 45160 194: ok 45161 194: ok 45162 194: ok 45163 194: ok 45164 194: ok 45165 194: ok 45166 194: ok 45167 194: ok 45168 194: ok 45169 194: ok 45170 194: ok 45171 194: ok 45172 194: ok 45173 194: ok 45174 194: ok 45175 194: ok 45176 194: ok 45177 194: ok 45178 194: ok 45179 194: ok 45180 194: ok 45181 194: ok 45182 194: ok 45183 194: ok 45184 194: ok 45185 194: ok 45186 194: ok 45187 194: ok 45188 194: ok 45189 194: ok 45190 194: ok 45191 194: ok 45192 194: ok 45193 194: ok 45194 194: ok 45195 194: ok 45196 194: ok 45197 194: ok 45198 194: ok 45199 194: ok 45200 194: ok 45201 194: ok 45202 194: ok 45203 194: ok 45204 194: ok 45205 194: ok 45206 194: ok 45207 194: ok 45208 194: ok 45209 194: ok 45210 194: ok 45211 194: ok 45212 194: ok 45213 194: ok 45214 194: ok 45215 194: ok 45216 194: ok 45217 194: ok 45218 194: ok 45219 194: ok 45220 194: ok 45221 194: ok 45222 194: ok 45223 194: ok 45224 194: ok 45225 194: ok 45226 194: ok 45227 194: ok 45228 194: ok 45229 194: ok 45230 194: ok 45231 194: ok 45232 194: ok 45233 194: ok 45234 194: ok 45235 194: ok 45236 194: ok 45237 194: ok 45238 194: ok 45239 194: ok 45240 194: ok 45241 194: ok 45242 194: ok 45243 194: ok 45244 194: ok 45245 194: ok 45246 194: ok 45247 194: ok 45248 194: ok 45249 194: ok 45250 194: ok 45251 194: ok 45252 194: ok 45253 194: ok 45254 194: ok 45255 194: ok 45256 194: ok 45257 194: ok 45258 194: ok 45259 194: ok 45260 194: ok 45261 194: ok 45262 194: ok 45263 194: ok 45264 194: ok 45265 194: ok 45266 194: ok 45267 194: ok 45268 194: ok 45269 194: ok 45270 194: ok 45271 194: ok 45272 194: ok 45273 194: ok 45274 194: ok 45275 194: ok 45276 194: ok 45277 194: ok 45278 194: ok 45279 194: ok 45280 194: ok 45281 194: ok 45282 194: ok 45283 194: ok 45284 194: ok 45285 194: ok 45286 194: ok 45287 194: ok 45288 194: ok 45289 194: ok 45290 194: ok 45291 194: ok 45292 194: ok 45293 194: ok 45294 194: ok 45295 194: ok 45296 194: ok 45297 194: ok 45298 194: ok 45299 194: ok 45300 194: ok 45301 194: ok 45302 194: ok 45303 194: ok 45304 194: ok 45305 194: ok 45306 194: ok 45307 194: ok 45308 194: ok 45309 194: ok 45310 194: ok 45311 194: ok 45312 194: ok 45313 194: ok 45314 194: ok 45315 194: ok 45316 194: ok 45317 194: ok 45318 194: ok 45319 194: ok 45320 194: ok 45321 194: ok 45322 194: ok 45323 194: ok 45324 194: ok 45325 194: ok 45326 194: ok 45327 194: ok 45328 194: ok 45329 194: ok 45330 194: ok 45331 194: ok 45332 194: ok 45333 194: ok 45334 194: ok 45335 194: ok 45336 194: ok 45337 194: ok 45338 194: ok 45339 194: ok 45340 194: ok 45341 194: ok 45342 194: ok 45343 194: ok 45344 194: ok 45345 194: ok 45346 194: ok 45347 194: ok 45348 194: ok 45349 194: ok 45350 194: ok 45351 194: ok 45352 194: ok 45353 194: ok 45354 194: ok 45355 194: ok 45356 194: ok 45357 194: ok 45358 194: ok 45359 194: ok 45360 194: ok 45361 194: ok 45362 194: ok 45363 194: ok 45364 194: ok 45365 194: ok 45366 194: ok 45367 194: ok 45368 194: ok 45369 194: ok 45370 194: ok 45371 194: ok 45372 194: ok 45373 194: ok 45374 194: ok 45375 194: ok 45376 194: ok 45377 194: ok 45378 194: ok 45379 194: ok 45380 194: ok 45381 194: ok 45382 194: ok 45383 194: ok 45384 194: ok 45385 194: ok 45386 194: ok 45387 194: ok 45388 194: ok 45389 194: ok 45390 194: ok 45391 194: ok 45392 194: ok 45393 194: ok 45394 194: ok 45395 194: ok 45396 194: ok 45397 194: ok 45398 194: ok 45399 194: ok 45400 194: ok 45401 194: ok 45402 194: ok 45403 194: ok 45404 194: ok 45405 194: ok 45406 194: ok 45407 194: ok 45408 194: ok 45409 194: ok 45410 194: ok 45411 194: ok 45412 194: ok 45413 194: ok 45414 194: ok 45415 194: ok 45416 194: ok 45417 194: ok 45418 194: ok 45419 194: ok 45420 194: ok 45421 194: ok 45422 194: ok 45423 194: ok 45424 194: ok 45425 194: ok 45426 194: ok 45427 194: ok 45428 194: ok 45429 194: ok 45430 194: ok 45431 194: ok 45432 194: ok 45433 194: ok 45434 194: ok 45435 194: ok 45436 194: ok 45437 194: ok 45438 194: ok 45439 194: ok 45440 194: ok 45441 194: ok 45442 194: ok 45443 194: ok 45444 194: ok 45445 194: ok 45446 194: ok 45447 194: ok 45448 194: ok 45449 194: ok 45450 194: ok 45451 194: ok 45452 194: ok 45453 194: ok 45454 194: ok 45455 194: ok 45456 194: ok 45457 194: ok 45458 194: ok 45459 194: ok 45460 194: ok 45461 194: ok 45462 194: ok 45463 194: ok 45464 194: ok 45465 194: ok 45466 194: ok 45467 194: ok 45468 194: ok 45469 194: ok 45470 194: ok 45471 194: ok 45472 194: ok 45473 194: ok 45474 194: ok 45475 194: ok 45476 194: ok 45477 194: ok 45478 194: ok 45479 194: ok 45480 194: ok 45481 194: ok 45482 194: ok 45483 194: ok 45484 194: ok 45485 194: ok 45486 194: ok 45487 194: ok 45488 194: ok 45489 194: ok 45490 194: ok 45491 194: ok 45492 194: ok 45493 194: ok 45494 194: ok 45495 194: ok 45496 194: ok 45497 194: ok 45498 194: ok 45499 194: ok 45500 194: ok 45501 194: ok 45502 194: ok 45503 194: ok 45504 194: ok 45505 194: ok 45506 194: ok 45507 194: ok 45508 194: ok 45509 194: ok 45510 194: ok 45511 194: ok 45512 194: ok 45513 194: ok 45514 194: ok 45515 194: ok 45516 194: ok 45517 194: ok 45518 194: ok 45519 194: ok 45520 194: ok 45521 194: ok 45522 194: ok 45523 194: ok 45524 194: ok 45525 194: ok 45526 194: ok 45527 194: ok 45528 194: ok 45529 194: ok 45530 194: ok 45531 194: ok 45532 194: ok 45533 194: ok 45534 194: ok 45535 194: ok 45536 194: ok 45537 194: ok 45538 194: ok 45539 194: ok 45540 194: ok 45541 194: ok 45542 194: ok 45543 194: ok 45544 194: ok 45545 194: ok 45546 194: ok 45547 194: ok 45548 194: ok 45549 194: ok 45550 194: ok 45551 194: ok 45552 194: ok 45553 194: ok 45554 194: ok 45555 194: ok 45556 194: ok 45557 194: ok 45558 194: ok 45559 194: ok 45560 194: ok 45561 194: ok 45562 194: ok 45563 194: ok 45564 194: ok 45565 194: ok 45566 194: ok 45567 194: ok 45568 194: ok 45569 194: ok 45570 194: ok 45571 194: ok 45572 194: ok 45573 194: ok 45574 194: ok 45575 194: ok 45576 194: ok 45577 194: ok 45578 194: ok 45579 194: ok 45580 194: ok 45581 194: ok 45582 194: ok 45583 194: ok 45584 194: ok 45585 194: ok 45586 194: ok 45587 194: ok 45588 194: ok 45589 194: ok 45590 194: ok 45591 194: ok 45592 194: ok 45593 194: ok 45594 194: ok 45595 194: ok 45596 194: ok 45597 194: ok 45598 194: ok 45599 194: ok 45600 194: ok 45601 194: ok 45602 194: ok 45603 194: ok 45604 194: ok 45605 194: ok 45606 194: ok 45607 194: ok 45608 194: ok 45609 194: ok 45610 194: ok 45611 194: ok 45612 194: ok 45613 194: ok 45614 194: ok 45615 194: ok 45616 194: ok 45617 194: ok 45618 194: ok 45619 194: ok 45620 194: ok 45621 194: ok 45622 194: ok 45623 194: ok 45624 194: ok 45625 194: ok 45626 194: ok 45627 194: ok 45628 194: ok 45629 194: ok 45630 194: ok 45631 194: ok 45632 194: ok 45633 194: ok 45634 194: ok 45635 194: ok 45636 194: ok 45637 194: ok 45638 194: ok 45639 194: ok 45640 194: ok 45641 194: ok 45642 194: ok 45643 194: ok 45644 194: ok 45645 194: ok 45646 194: ok 45647 194: ok 45648 194: ok 45649 194: ok 45650 194: ok 45651 194: ok 45652 194: ok 45653 194: ok 45654 194: ok 45655 194: ok 45656 194: ok 45657 194: ok 45658 194: ok 45659 194: ok 45660 194: ok 45661 194: ok 45662 194: ok 45663 194: ok 45664 194: ok 45665 194: ok 45666 194: ok 45667 194: ok 45668 194: ok 45669 194: ok 45670 194: ok 45671 194: ok 45672 194: ok 45673 194: ok 45674 194: ok 45675 194: ok 45676 194: ok 45677 194: ok 45678 194: ok 45679 194: ok 45680 194: ok 45681 194: ok 45682 194: ok 45683 194: ok 45684 194: ok 45685 194: ok 45686 194: ok 45687 194: ok 45688 194: ok 45689 194: ok 45690 194: ok 45691 194: ok 45692 194: ok 45693 194: ok 45694 194: ok 45695 194: ok 45696 194: ok 45697 194: ok 45698 194: ok 45699 194: ok 45700 194: ok 45701 194: ok 45702 194: ok 45703 194: ok 45704 194: ok 45705 194: ok 45706 194: ok 45707 194: ok 45708 194: ok 45709 194: ok 45710 194: ok 45711 194: ok 45712 194: ok 45713 194: ok 45714 194: ok 45715 194: ok 45716 194: ok 45717 194: ok 45718 194: ok 45719 194: ok 45720 194: ok 45721 194: ok 45722 194: ok 45723 194: ok 45724 194: ok 45725 194: ok 45726 194: ok 45727 194: ok 45728 194: ok 45729 194: ok 45730 194: ok 45731 194: ok 45732 194: ok 45733 194: ok 45734 194: ok 45735 194: ok 45736 194: ok 45737 194: ok 45738 194: ok 45739 194: ok 45740 194: ok 45741 194: ok 45742 194: ok 45743 194: ok 45744 194: ok 45745 194: ok 45746 194: ok 45747 194: ok 45748 194: ok 45749 194: ok 45750 194: ok 45751 194: ok 45752 194: ok 45753 194: ok 45754 194: ok 45755 194: ok 45756 194: ok 45757 194: ok 45758 194: ok 45759 194: ok 45760 194: ok 45761 194: ok 45762 194: ok 45763 194: ok 45764 194: ok 45765 194: ok 45766 194: ok 45767 194: ok 45768 194: ok 45769 194: ok 45770 194: ok 45771 194: ok 45772 194: ok 45773 194: ok 45774 194: ok 45775 194: ok 45776 194: ok 45777 194: ok 45778 194: ok 45779 194: ok 45780 194: ok 45781 194: ok 45782 194: ok 45783 194: ok 45784 194: ok 45785 194: ok 45786 194: ok 45787 194: ok 45788 194: ok 45789 194: ok 45790 194: ok 45791 194: ok 45792 194: ok 45793 194: ok 45794 194: ok 45795 194: ok 45796 194: ok 45797 194: ok 45798 194: ok 45799 194: ok 45800 194: ok 45801 194: ok 45802 194: ok 45803 194: ok 45804 194: ok 45805 194: ok 45806 194: ok 45807 194: ok 45808 194: ok 45809 194: ok 45810 194: ok 45811 194: ok 45812 194: ok 45813 194: ok 45814 194: ok 45815 194: ok 45816 194: ok 45817 194: ok 45818 194: ok 45819 194: ok 45820 194: ok 45821 194: ok 45822 194: ok 45823 194: ok 45824 194: ok 45825 194: ok 45826 194: ok 45827 194: ok 45828 194: ok 45829 194: ok 45830 194: ok 45831 194: ok 45832 194: ok 45833 194: ok 45834 194: ok 45835 194: ok 45836 194: ok 45837 194: ok 45838 194: ok 45839 194: ok 45840 194: ok 45841 194: ok 45842 194: ok 45843 194: ok 45844 194: ok 45845 194: ok 45846 194: ok 45847 194: ok 45848 194: ok 45849 194: ok 45850 194: ok 45851 194: ok 45852 194: ok 45853 194: ok 45854 194: ok 45855 194: ok 45856 194: ok 45857 194: ok 45858 194: ok 45859 194: ok 45860 194: ok 45861 194: ok 45862 194: ok 45863 194: ok 45864 194: ok 45865 194: ok 45866 194: ok 45867 194: ok 45868 194: ok 45869 194: ok 45870 194: ok 45871 194: ok 45872 194: ok 45873 194: ok 45874 194: ok 45875 194: ok 45876 194: ok 45877 194: ok 45878 194: ok 45879 194: ok 45880 194: ok 45881 194: ok 45882 194: ok 45883 194: ok 45884 194: ok 45885 194: ok 45886 194: ok 45887 194: ok 45888 194: ok 45889 194: ok 45890 194: ok 45891 194: ok 45892 194: ok 45893 194: ok 45894 194: ok 45895 194: ok 45896 194: ok 45897 194: ok 45898 194: ok 45899 194: ok 45900 194: ok 45901 194: ok 45902 194: ok 45903 194: ok 45904 194: ok 45905 194: ok 45906 194: ok 45907 194: ok 45908 194: ok 45909 194: ok 45910 194: ok 45911 194: ok 45912 194: ok 45913 194: ok 45914 194: ok 45915 194: ok 45916 194: ok 45917 194: ok 45918 194: ok 45919 194: ok 45920 194: ok 45921 194: ok 45922 194: ok 45923 194: ok 45924 194: ok 45925 194: ok 45926 194: ok 45927 194: ok 45928 194: ok 45929 194: ok 45930 194: ok 45931 194: ok 45932 194: ok 45933 194: ok 45934 194: ok 45935 194: ok 45936 194: ok 45937 194: ok 45938 194: ok 45939 194: ok 45940 194: ok 45941 194: ok 45942 194: ok 45943 194: ok 45944 194: ok 45945 194: ok 45946 194: ok 45947 194: ok 45948 194: ok 45949 194: ok 45950 194: ok 45951 194: ok 45952 194: ok 45953 194: ok 45954 194: ok 45955 194: ok 45956 194: ok 45957 194: ok 45958 194: ok 45959 194: ok 45960 194: ok 45961 194: ok 45962 194: ok 45963 194: ok 45964 194: ok 45965 194: ok 45966 194: ok 45967 194: ok 45968 194: ok 45969 194: ok 45970 194: ok 45971 194: ok 45972 194: ok 45973 194: ok 45974 194: ok 45975 194: ok 45976 194: ok 45977 194: ok 45978 194: ok 45979 194: ok 45980 194: ok 45981 194: ok 45982 194: ok 45983 194: ok 45984 194: ok 45985 194: ok 45986 194: ok 45987 194: ok 45988 194: ok 45989 194: ok 45990 194: ok 45991 194: ok 45992 194: ok 45993 194: ok 45994 194: ok 45995 194: ok 45996 194: ok 45997 194: ok 45998 194: ok 45999 194: ok 46000 194: # math: passed testBasics_matrix3x3 194: 1..46000 194: # math: all tests are successful 193: # Unit tests for OBLogP and OBPSA 193: 1..7 193: ok 1 193: ok 2 # 1.4008 193: ok 3 # 29.46 193: ok 4 # 2.5815 193: ok 5 # 0 193: ok 6 # 2.0264 193: ok 7 # 29.1 193/229 Test #193: test_logp_psa_1 .................. Passed 0.65 sec test 195 Start 195: test_math_2 195: Test command: /<>/builddir/bin/test_runner "math" "2" 195: Working Directory: /<>/builddir/test 195: Environment variables: 195: BABEL_DATADIR=/<>/data 195: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 195: Test timeout computed to be: 1500 194/229 Test #194: test_math_1 ...................... Passed 0.65 sec test 196 Start 196: test_math_3 196: Test command: /<>/builddir/bin/test_runner "math" "3" 196: Working Directory: /<>/builddir/test 196: Environment variables: 196: BABEL_DATADIR=/<>/data 196: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 196: Test timeout computed to be: 1500 195: # math: repeating each test 1000 times 195: # Testing MMFF94 Force Field... 195: # math: entering testArithmeticOperators 195: ok 1 195: ok 2 195: ok 3 195: ok 4 195: ok 5 195: ok 6 195: ok 7 195: ok 8 195: ok 9 195: ok 10 195: ok 11 195: ok 12 195: ok 13 195: ok 14 195: ok 15 195: ok 16 195: ok 17 195: ok 18 195: ok 19 195: ok 20 195: ok 21 195: ok 22 195: ok 23 195: ok 24 195: ok 25 195: ok 26 195: ok 27 195: ok 28 195: ok 29 195: ok 30 195: ok 31 195: ok 32 195: ok 33 195: ok 34 195: ok 35 195: ok 36 195: ok 37 195: ok 38 195: ok 39 195: ok 40 195: ok 41 195: ok 42 195: ok 43 195: ok 44 195: ok 45 195: ok 46 195: ok 47 195: ok 48 195: ok 49 195: ok 50 195: ok 51 195: ok 52 195: ok 53 195: ok 54 195: ok 55 195: ok 56 195: ok 57 195: ok 58 195: ok 59 195: ok 60 195: ok 61 195: ok 62 195: ok 63 195: ok 64 195: ok 65 195: ok 66 195: ok 67 195: ok 68 195: ok 69 195: ok 70 195: ok 71 195: ok 72 195: ok 73 195: ok 74 195: ok 75 195: ok 76 195: ok 77 195: ok 78 195: ok 79 195: ok 80 195: ok 81 195: ok 82 195: ok 83 195: ok 84 195: ok 85 195: ok 86 195: ok 87 195: ok 88 195: ok 89 195: ok 90 195: ok 91 195: ok 92 195: ok 93 195: ok 94 195: ok 95 195: ok 96 195: ok 97 195: ok 98 195: ok 99 195: ok 100 195: ok 101 195: ok 102 195: ok 103 195: ok 104 195: ok 105 195: ok 106 195: ok 107 195: ok 108 195: ok 109 195: ok 110 195: ok 111 195: ok 112 195: ok 113 195: ok 114 195: ok 115 195: ok 116 195: ok 117 195: ok 118 195: ok 119 195: ok 120 195: ok 121 195: ok 122 195: ok 123 195: ok 124 195: ok 125 195: ok 126 195: ok 127 195: ok 128 195: ok 129 195: ok 130 195: ok 131 195: ok 132 195: ok 133 195: ok 134 195: ok 135 195: ok 136 195: ok 137 195: ok 138 195: ok 139 195: ok 140 195: ok 141 195: ok 142 195: ok 143 195: ok 144 195: ok 145 195: ok 146 195: ok 147 195: ok 148 195: ok 149 195: ok 150 195: ok 151 195: ok 152 195: ok 153 195: ok 154 195: ok 155 195: ok 156 195: ok 157 195: ok 158 195: ok 159 195: ok 160 195: ok 161 195: ok 162 195: ok 163 195: ok 164 195: ok 165 195: ok 166 195: ok 167 195: ok 168 195: ok 169 195: ok 170 195: ok 171 195: ok 172 195: ok 173 195: ok 174 195: ok 175 195: ok 176 195: ok 177 195: ok 178 195: ok 179 195: ok 180 195: ok 181 195: ok 182 195: ok 183 195: ok 184 195: ok 185 195: ok 186 195: ok 187 195: ok 188 195: ok 189 195: ok 190 195: ok 191 195: ok 192 195: ok 193 195: ok 194 195: ok 195 195: ok 196 195: ok 197 195: ok 198 195: ok 199 195: ok 200 195: ok 201 195: ok 202 195: ok 203 195: ok 204 195: ok 205 195: ok 206 195: ok 207 195: ok 208 195: ok 209 195: ok 210 195: ok 211 195: ok 212 195: ok 213 195: ok 214 195: ok 215 195: ok 216 195: ok 217 195: ok 218 195: ok 219 195: ok 220 195: ok 221 195: ok 222 195: ok 223 195: ok 224 195: ok 225 195: ok 226 195: ok 227 195: ok 228 195: ok 229 195: ok 230 195: ok 231 195: ok 232 195: ok 233 195: ok 234 195: ok 235 195: ok 236 195: ok 237 195: ok 238 195: ok 239 195: ok 240 195: ok 241 195: ok 242 195: ok 243 195: ok 244 195: ok 245 195: ok 246 195: ok 247 195: ok 248 195: ok 249 195: ok 250 195: ok 251 195: ok 252 195: ok 253 195: ok 254 195: ok 255 195: ok 256 195: ok 257 195: ok 258 195: ok 259 195: ok 260 195: ok 261 195: ok 262 195: ok 263 195: ok 264 195: ok 265 195: ok 266 195: ok 267 195: ok 268 195: ok 269 195: ok 270 195: ok 271 195: ok 272 195: ok 273 195: ok 274 195: ok 275 195: ok 276 195: ok 277 195: ok 278 195: ok 279 195: ok 280 195: ok 281 195: ok 282 195: ok 283 195: ok 284 195: ok 285 195: ok 286 195: ok 287 195: ok 288 195: ok 289 195: ok 290 195: ok 291 195: ok 292 195: ok 293 195: ok 294 195: ok 295 195: ok 296 195: ok 297 195: ok 298 195: ok 299 195: ok 300 195: ok 301 195: ok 302 195: ok 303 195: ok 304 195: ok 305 195: ok 306 195: ok 307 195: ok 308 195: ok 309 195: ok 310 195: ok 311 195: ok 312 195: ok 313 195: ok 314 195: ok 315 195: ok 316 195: ok 317 195: ok 318 195: ok 319 195: ok 320 195: ok 321 195: ok 322 195: ok 323 195: ok 324 195: ok 325 195: ok 326 195: ok 327 195: ok 328 195: ok 329 195: ok 330 195: ok 331 195: ok 332 195: ok 333 195: ok 334 195: ok 335 195: ok 336 195: ok 337 195: ok 338 195: ok 339 195: ok 340 195: ok 341 195: ok 342 195: ok 343 195: ok 344 195: ok 345 195: ok 346 195: ok 347 195: ok 348 195: ok 349 195: ok 350 195: ok 351 195: ok 352 195: ok 353 195: ok 354 195: ok 355 195: ok 356 195: ok 357 195: ok 358 195: ok 359 195: ok 360 195: ok 361 195: ok 362 195: ok 363 195: ok 364 195: ok 365 195: ok 366 195: ok 367 195: ok 368 195: ok 369 195: ok 370 195: ok 371 195: ok 372 195: ok 373 195: ok 374 195: ok 375 195: ok 376 195: ok 377 195: ok 378 195: ok 379 195: ok 380 195: ok 381 195: ok 382 195: ok 383 195: ok 384 195: ok 385 195: ok 386 195: ok 387 195: ok 388 195: ok 389 195: ok 390 195: ok 391 195: ok 392 195: ok 393 195: ok 394 195: ok 395 195: ok 396 195: ok 397 195: ok 398 195: ok 399 195: ok 400 195: ok 401 195: ok 402 195: ok 403 195: ok 404 195: ok 405 195: ok 406 195: ok 407 195: ok 408 195: ok 409 195: ok 410 195: ok 411 195: ok 412 195: ok 413 195: ok 414 195: ok 415 195: ok 416 195: ok 417 195: ok 418 195: ok 419 195: ok 420 195: ok 421 195: ok 422 195: ok 423 195: ok 424 195: ok 425 195: ok 426 195: ok 427 195: ok 428 195: ok 429 195: ok 430 195: ok 431 195: ok 432 195: ok 433 195: ok 434 195: ok 435 195: ok 436 195: ok 437 195: ok 438 195: ok 439 195: ok 440 195: ok 441 195: ok 442 195: ok 443 195: ok 444 195: ok 445 195: ok 446 195: ok 447 195: ok 448 195: ok 449 195: ok 450 195: ok 451 195: ok 452 195: ok 453 195: ok 454 195: ok 455 195: ok 456 195: ok 457 195: ok 458 195: ok 459 195: ok 460 195: ok 461 195: ok 462 195: ok 463 195: ok 464 195: ok 465 195: ok 466 195: ok 467 195: ok 468 195: ok 469 195: ok 470 195: ok 471 195: ok 472 195: ok 473 195: ok 474 195: ok 475 195: ok 476 195: ok 477 195: ok 478 195: ok 479 195: ok 480 195: ok 481 195: ok 482 195: ok 483 195: ok 484 195: ok 485 195: ok 486 195: ok 487 195: ok 488 195: ok 489 195: ok 490 195: ok 491 195: ok 492 195: ok 493 195: ok 494 195: ok 495 195: ok 496 195: ok 497 195: ok 498 195: ok 499 195: ok 500 195: ok 501 195: ok 502 195: ok 503 195: ok 504 195: ok 505 195: ok 506 195: ok 507 195: ok 508 195: ok 509 195: ok 510 195: ok 511 195: ok 512 195: ok 513 195: ok 514 195: ok 515 195: ok 516 195: ok 517 195: ok 518 195: ok 519 195: ok 520 195: ok 521 195: ok 522 195: ok 523 195: ok 524 195: ok 525 195: ok 526 195: ok 527 195: ok 528 195: ok 529 195: ok 530 195: ok 531 195: ok 532 195: ok 533 195: ok 534 195: ok 535 195: ok 536 195: ok 537 195: ok 538 195: ok 539 195: ok 540 195: ok 541 195: ok 542 195: ok 543 195: ok 544 195: ok 545 195: ok 546 195: ok 547 195: ok 548 195: ok 549 195: ok 550 195: ok 551 195: ok 552 195: ok 553 195: ok 554 195: ok 555 195: ok 556 195: ok 557 195: ok 558 195: ok 559 195: ok 560 195: ok 561 195: ok 562 195: ok 563 195: ok 564 195: ok 565 195: ok 566 195: ok 567 195: ok 568 195: ok 569 195: ok 570 195: ok 571 195: ok 572 195: ok 573 195: ok 574 195: ok 575 195: ok 576 195: ok 577 195: ok 578 195: ok 579 195: ok 580 195: ok 581 195: ok 582 195: ok 583 195: ok 584 195: ok 585 195: ok 586 195: ok 587 195: ok 588 195: ok 589 195: ok 590 195: ok 591 195: ok 592 195: ok 593 195: ok 594 195: ok 595 195: ok 596 195: ok 597 195: ok 598 195: ok 599 195: ok 600 195: ok 601 195: ok 602 195: ok 603 195: ok 604 195: ok 605 195: ok 606 195: ok 607 195: ok 608 195: ok 609 195: ok 610 195: ok 611 195: ok 612 195: ok 613 195: ok 614 195: ok 615 195: ok 616 195: ok 617 195: ok 618 195: ok 619 195: ok 620 195: ok 621 195: ok 622 195: ok 623 195: ok 624 195: ok 625 195: ok 626 195: ok 627 195: ok 628 195: ok 629 195: ok 630 195: ok 631 195: ok 632 195: ok 633 195: ok 634 195: ok 635 195: ok 636 195: ok 637 195: ok 638 195: ok 639 195: ok 640 195: ok 641 195: ok 642 195: ok 643 195: ok 644 195: ok 645 195: ok 646 195: ok 647 195: ok 648 195: ok 649 195: ok 650 195: ok 651 195: ok 652 195: ok 653 195: ok 654 195: ok 655 195: ok 656 195: ok 657 195: ok 658 195: ok 659 195: ok 660 195: ok 661 195: ok 662 195: ok 663 195: ok 664 195: ok 665 195: ok 666 195: ok 667 195: ok 668 195: ok 669 195: ok 670 195: ok 671 195: ok 672 195: ok 673 195: ok 674 195: ok 675 195: ok 676 195: ok 677 195: ok 678 195: ok 679 195: ok 680 195: ok 681 195: ok 682 195: ok 683 195: ok 684 195: ok 685 195: ok 686 195: ok 687 195: ok 688 195: ok 689 195: ok 690 195: ok 691 195: ok 692 195: ok 693 195: ok 694 195: ok 695 195: ok 696 195: ok 697 195: ok 698 195: ok 699 195: ok 700 195: ok 701 195: ok 702 195: ok 703 195: ok 704 195: ok 705 195: ok 706 195: ok 707 195: ok 708 195: ok 709 195: ok 710 195: ok 711 195: ok 712 195: ok 713 195: ok 714 195: ok 715 195: ok 716 195: ok 717 195: ok 718 195: ok 719 195: ok 720 195: ok 721 195: ok 722 195: ok 723 195: ok 724 195: ok 725 195: ok 726 195: ok 727 195: ok 728 195: ok 729 195: ok 730 195: ok 731 195: ok 732 195: ok 733 195: ok 734 195: ok 735 195: ok 736 195: ok 737 195: ok 738 195: ok 739 195: ok 740 195: ok 741 195: ok 742 195: ok 743 195: ok 744 195: ok 745 195: ok 746 195: ok 747 195: ok 748 195: ok 749 195: ok 750 195: ok 751 195: ok 752 195: ok 753 195: ok 754 195: ok 755 195: ok 756 195: ok 757 195: ok 758 195: ok 759 195: ok 760 195: ok 761 195: ok 762 195: ok 763 195: ok 764 195: ok 765 195: ok 766 195: ok 767 195: ok 768 195: ok 769 195: ok 770 195: ok 771 195: ok 772 195: ok 773 195: ok 774 195: ok 775 195: ok 776 195: ok 777 195: ok 778 195: ok 779 195: ok 780 195: ok 781 195: ok 782 195: ok 783 195: ok 784 195: ok 785 195: ok 786 195: ok 787 195: ok 788 195: ok 789 195: ok 790 195: ok 791 195: ok 792 195: ok 793 195: ok 794 195: ok 795 195: ok 796 195: ok 797 195: ok 798 195: ok 799 195: ok 800 195: ok 801 195: ok 802 195: ok 803 195: ok 804 195: ok 805 195: ok 806 195: ok 807 195: ok 808 195: ok 809 195: ok 810 195: ok 811 195: ok 812 195: ok 813 195: ok 814 195: ok 815 195: ok 816 195: ok 817 195: ok 818 195: ok 819 195: ok 820 195: ok 821 195: ok 822 195: ok 823 195: ok 824 195: ok 825 195: ok 826 195: ok 827 195: ok 828 195: ok 829 195: ok 830 195: ok 831 195: ok 832 195: ok 833 195: ok 834 195: ok 835 195: ok 836 195: ok 837 195: ok 838 195: ok 839 195: ok 840 195: ok 841 195: ok 842 195: ok 843 195: ok 844 195: ok 845 195: ok 846 195: ok 847 195: ok 848 195: ok 849 195: ok 850 195: ok 851 195: ok 852 195: ok 853 195: ok 854 195: ok 855 195: ok 856 195: ok 857 195: ok 858 195: ok 859 195: ok 860 195: ok 861 195: ok 862 195: ok 863 195: ok 864 195: ok 865 195: ok 866 195: ok 867 195: ok 868 195: ok 869 195: ok 870 195: ok 871 195: ok 872 195: ok 873 195: ok 874 195: ok 875 195: ok 876 195: ok 877 195: ok 878 195: ok 879 195: ok 880 195: ok 881 195: ok 882 195: ok 883 195: ok 884 195: ok 885 195: ok 886 195: ok 887 195: ok 888 195: ok 889 195: ok 890 195: ok 891 195: ok 892 195: ok 893 195: ok 894 195: ok 895 195: ok 896 195: ok 897 195: ok 898 195: ok 899 195: ok 900 195: ok 901 195: ok 902 195: ok 903 195: ok 904 195: ok 905 195: ok 906 195: ok 907 195: ok 908 195: ok 909 195: ok 910 195: ok 911 195: ok 912 195: ok 913 195: ok 914 195: ok 915 195: ok 916 195: ok 917 195: ok 918 195: ok 919 195: ok 920 195: ok 921 195: ok 922 195: ok 923 195: ok 924 195: ok 925 195: ok 926 195: ok 927 195: ok 928 195: ok 929 195: ok 930 195: ok 931 195: ok 932 195: ok 933 195: ok 934 195: ok 935 195: ok 936 195: ok 937 195: ok 938 195: ok 939 195: ok 940 195: ok 941 195: ok 942 195: ok 943 195: ok 944 195: ok 945 195: ok 946 195: ok 947 195: ok 948 195: ok 949 195: ok 950 195: ok 951 195: ok 952 195: ok 953 195: ok 954 195: ok 955 195: ok 956 195: ok 957 195: ok 958 195: ok 959 195: ok 960 195: ok 961 195: ok 962 195: ok 963 195: ok 964 195: ok 965 195: ok 966 195: ok 967 195: ok 968 195: ok 969 195: ok 970 195: ok 971 195: ok 972 195: ok 973 195: ok 974 195: ok 975 195: ok 976 195: ok 977 195: ok 978 195: ok 979 195: ok 980 195: ok 981 195: ok 982 195: ok 983 195: ok 984 195: ok 985 195: ok 986 195: ok 987 195: ok 988 195: ok 989 195: ok 990 195: ok 991 195: ok 992 195: ok 993 195: ok 994 195: ok 995 195: ok 996 195: ok 997 195: ok 998 195: ok 999 195: ok 1000 195: ok 1001 195: ok 1002 195: ok 1003 195: ok 1004 195: ok 1005 195: ok 1006 195: ok 1007 195: ok 1008 195: ok 1009 195: ok 1010 195: ok 1011 195: ok 1012 195: ok 1013 195: ok 1014 195: ok 1015 195: ok 1016 195: ok 1017 195: ok 1018 195: ok 1019 195: ok 1020 195: ok 1021 195: ok 1022 195: ok 1023 195: ok 1024 195: ok 1025 195: ok 1026 195: ok 1027 195: ok 1028 195: ok 1029 195: ok 1030 195: ok 1031 195: ok 1032 195: ok 1033 195: ok 1034 195: ok 1035 195: ok 1036 195: ok 1037 195: ok 1038 195: ok 1039 195: ok 1040 195: ok 1041 195: ok 1042 195: ok 1043 195: ok 1044 195: ok 1045 195: ok 1046 195: ok 1047 195: ok 1048 195: ok 1049 195: ok 1050 195: ok 1051 195: ok 1052 195: ok 1053 195: ok 1054 195: ok 1055 195: ok 1056 195: ok 1057 195: ok 1058 195: ok 1059 195: ok 1060 195: ok 1061 195: ok 1062 195: ok 1063 195: ok 1064 195: ok 1065 195: ok 1066 195: ok 1067 195: ok 1068 195: ok 1069 195: ok 1070 195: ok 1071 195: ok 1072 195: ok 1073 195: ok 1074 195: ok 1075 195: ok 1076 195: ok 1077 195: ok 1078 195: ok 1079 195: ok 1080 195: ok 1081 195: ok 1082 195: ok 1083 195: ok 1084 195: ok 1085 195: ok 1086 195: ok 1087 195: ok 1088 195: ok 1089 195: ok 1090 195: ok 1091 195: ok 1092 195: ok 1093 195: ok 1094 195: ok 1095 195: ok 1096 195: ok 1097 195: ok 1098 195: ok 1099 195: ok 1100 195: ok 1101 195: ok 1102 195: ok 1103 195: ok 1104 195: ok 1105 195: ok 1106 195: ok 1107 195: ok 1108 195: ok 1109 195: ok 1110 195: ok 1111 195: ok 1112 195: ok 1113 195: ok 1114 195: ok 1115 195: ok 1116 195: ok 1117 195: ok 1118 195: ok 1119 195: ok 1120 195: ok 1121 195: ok 1122 195: ok 1123 195: ok 1124 195: ok 1125 195: ok 1126 195: ok 1127 195: ok 1128 195: ok 1129 195: ok 1130 195: ok 1131 195: ok 1132 195: ok 1133 195: ok 1134 195: ok 1135 195: ok 1136 195: ok 1137 195: ok 1138 195: ok 1139 195: ok 1140 195: ok 1141 195: ok 1142 195: ok 1143 195: ok 1144 195: ok 1145 195: ok 1146 195: ok 1147 195: ok 1148 195: ok 1149 195: ok 1150 195: ok 1151 195: ok 1152 195: ok 1153 195: ok 1154 195: ok 1155 195: ok 1156 195: ok 1157 195: ok 1158 195: ok 1159 195: ok 1160 195: ok 1161 195: ok 1162 195: ok 1163 195: ok 1164 195: ok 1165 195: ok 1166 195: ok 1167 195: ok 1168 195: ok 1169 195: ok 1170 195: ok 1171 195: ok 1172 195: ok 1173 195: ok 1174 195: ok 1175 195: ok 1176 195: ok 1177 195: ok 1178 195: ok 1179 195: ok 1180 195: ok 1181 195: ok 1182 195: ok 1183 195: ok 1184 195: ok 1185 195: ok 1186 195: ok 1187 195: ok 1188 195: ok 1189 195: ok 1190 195: ok 1191 195: ok 1192 195: ok 1193 195: ok 1194 195: ok 1195 195: ok 1196 195: ok 1197 195: ok 1198 195: ok 1199 195: ok 1200 195: ok 1201 195: ok 1202 195: ok 1203 195: ok 1204 195: ok 1205 195: ok 1206 195: ok 1207 195: ok 1208 195: ok 1209 195: ok 1210 195: ok 1211 195: ok 1212 195: ok 1213 195: ok 1214 195: ok 1215 195: ok 1216 195: ok 1217 195: ok 1218 195: ok 1219 195: ok 1220 195: ok 1221 195: ok 1222 195: ok 1223 195: ok 1224 195: ok 1225 195: ok 1226 195: ok 1227 195: ok 1228 195: ok 1229 195: ok 1230 195: ok 1231 195: ok 1232 195: ok 1233 195: ok 1234 195: ok 1235 195: ok 1236 195: ok 1237 195: ok 1238 195: ok 1239 195: ok 1240 195: ok 1241 195: ok 1242 195: ok 1243 195: ok 1244 195: ok 1245 195: ok 1246 195: ok 1247 195: ok 1248 195: ok 1249 195: ok 1250 195: ok 1251 195: ok 1252 195: ok 1253 195: ok 1254 195: ok 1255 195: ok 1256 195: ok 1257 195: ok 1258 195: ok 1259 195: ok 1260 195: ok 1261 195: ok 1262 195: ok 1263 195: ok 1264 195: ok 1265 195: ok 1266 195: ok 1267 195: ok 1268 195: ok 1269 195: ok 1270 195: ok 1271 195: ok 1272 195: ok 1273 195: ok 1274 195: ok 1275 195: ok 1276 195: ok 1277 195: ok 1278 195: ok 1279 195: ok 1280 195: ok 1281 195: ok 1282 195: ok 1283 195: ok 1284 195: ok 1285 195: ok 1286 195: ok 1287 195: ok 1288 195: ok 1289 195: ok 1290 195: ok 1291 195: ok 1292 195: ok 1293 195: ok 1294 195: ok 1295 195: ok 1296 195: ok 1297 195: ok 1298 195: ok 1299 195: ok 1300 195: ok 1301 195: ok 1302 195: ok 1303 195: ok 1304 195: ok 1305 195: ok 1306 195: ok 1307 195: ok 1308 195: ok 1309 195: ok 1310 195: ok 1311 195: ok 1312 195: ok 1313 195: ok 1314 195: ok 1315 195: ok 1316 195: ok 1317 195: ok 1318 195: ok 1319 195: ok 1320 195: ok 1321 195: ok 1322 195: ok 1323 195: ok 1324 195: ok 1325 195: ok 1326 195: ok 1327 195: ok 1328 195: ok 1329 195: ok 1330 195: ok 1331 195: ok 1332 195: ok 1333 195: ok 1334 195: ok 1335 195: ok 1336 195: ok 1337 195: ok 1338 195: ok 1339 195: ok 1340 195: ok 1341 195: ok 1342 195: ok 1343 195: ok 1344 195: ok 1345 195: ok 1346 195: ok 1347 195: ok 1348 195: ok 1349 195: ok 1350 195: ok 1351 195: ok 1352 195: ok 1353 195: ok 1354 195: ok 1355 195: ok 1356 195: ok 1357 195: ok 1358 195: ok 1359 195: ok 1360 195: ok 1361 195: ok 1362 195: ok 1363 195: ok 1364 195: ok 1365 195: ok 1366 195: ok 1367 195: ok 1368 195: ok 1369 195: ok 1370 195: ok 1371 195: ok 1372 195: ok 1373 195: ok 1374 195: ok 1375 195: ok 1376 195: ok 1377 195: ok 1378 195: ok 1379 195: ok 1380 195: ok 1381 195: ok 1382 195: ok 1383 195: ok 1384 195: ok 1385 195: ok 1386 195: ok 1387 195: ok 1388 195: ok 1389 195: ok 1390 195: ok 1391 195: ok 1392 195: ok 1393 195: ok 1394 195: ok 1395 195: ok 1396 195: ok 1397 195: ok 1398 195: ok 1399 195: ok 1400 195: ok 1401 195: ok 1402 195: ok 1403 195: ok 1404 195: ok 1405 195: ok 1406 195: ok 1407 195: ok 1408 195: ok 1409 195: ok 1410 195: ok 1411 195: ok 1412 195: ok 1413 195: ok 1414 195: ok 1415 195: ok 1416 195: ok 1417 195: ok 1418 195: ok 1419 195: ok 1420 195: ok 1421 195: ok 1422 195: ok 1423 195: ok 1424 195: ok 1425 195: ok 1426 195: ok 1427 195: ok 1428 195: ok 1429 195: ok 1430 195: ok 1431 195: ok 1432 195: ok 1433 195: ok 1434 195: ok 1435 195: ok 1436 195: ok 1437 195: ok 1438 195: ok 1439 195: ok 1440 195: ok 1441 195: ok 1442 195: ok 1443 195: ok 1444 195: ok 1445 195: ok 1446 195: ok 1447 195: ok 1448 195: ok 1449 195: ok 1450 195: ok 1451 195: ok 1452 195: ok 1453 195: ok 1454 195: ok 1455 195: ok 1456 195: ok 1457 195: ok 1458 195: ok 1459 195: ok 1460 195: ok 1461 195: ok 1462 195: ok 1463 195: ok 1464 195: ok 1465 195: ok 1466 195: ok 1467 195: ok 1468 195: ok 1469 195: ok 1470 195: ok 1471 195: ok 1472 195: ok 1473 195: ok 1474 195: ok 1475 195: ok 1476 195: ok 1477 195: ok 1478 195: ok 1479 195: ok 1480 195: ok 1481 195: ok 1482 195: ok 1483 195: ok 1484 195: ok 1485 195: ok 1486 195: ok 1487 195: ok 1488 195: ok 1489 195: ok 1490 195: ok 1491 195: ok 1492 195: ok 1493 195: ok 1494 195: ok 1495 195: ok 1496 195: ok 1497 195: ok 1498 195: ok 1499 195: ok 1500 195: ok 1501 195: ok 1502 195: ok 1503 195: ok 1504 195: ok 1505 195: ok 1506 195: ok 1507 195: ok 1508 195: ok 1509 195: ok 1510 195: ok 1511 195: ok 1512 195: ok 1513 195: ok 1514 195: ok 1515 195: ok 1516 195: ok 1517 195: ok 1518 195: ok 1519 195: ok 1520 195: ok 1521 195: ok 1522 195: ok 1523 195: ok 1524 195: ok 1525 195: ok 1526 195: ok 1527 195: ok 1528 195: ok 1529 195: ok 1530 195: ok 1531 195: ok 1532 195: ok 1533 195: ok 1534 195: ok 1535 195: ok 1536 195: ok 1537 195: ok 1538 195: ok 1539 195: ok 1540 195: ok 1541 195: ok 1542 195: ok 1543 195: ok 1544 195: ok 1545 195: ok 1546 195: ok 1547 195: ok 1548 195: ok 1549 195: ok 1550 195: ok 1551 195: ok 1552 195: ok 1553 195: ok 1554 195: ok 1555 195: ok 1556 195: ok 1557 195: ok 1558 195: ok 1559 195: ok 1560 195: ok 1561 195: ok 1562 195: ok 1563 195: ok 1564 195: ok 1565 195: ok 1566 195: ok 1567 195: ok 1568 195: ok 1569 195: ok 1570 195: ok 1571 195: ok 1572 195: ok 1573 195: ok 1574 195: ok 1575 195: ok 1576 195: ok 1577 195: ok 1578 195: ok 1579 195: ok 1580 195: ok 1581 195: ok 1582 195: ok 1583 195: ok 1584 195: ok 1585 195: ok 1586 195: ok 1587 195: ok 1588 195: ok 1589 195: ok 1590 195: ok 1591 195: ok 1592 195: ok 1593 195: ok 1594 195: ok 1595 195: ok 1596 195: ok 1597 195: ok 1598 195: ok 1599 195: ok 1600 195: ok 1601 195: ok 1602 195: ok 1603 195: ok 1604 195: ok 1605 195: ok 1606 195: ok 1607 195: ok 1608 195: ok 1609 195: ok 1610 195: ok 1611 195: ok 1612 195: ok 1613 195: ok 1614 195: ok 1615 195: ok 1616 195: ok 1617 195: ok 1618 195: ok 1619 195: ok 1620 195: ok 1621 195: ok 1622 195: ok 1623 195: ok 1624 195: ok 1625 195: ok 1626 195: ok 1627 195: ok 1628 195: ok 1629 195: ok 1630 195: ok 1631 195: ok 1632 195: ok 1633 195: ok 1634 195: ok 1635 195: ok 1636 195: ok 1637 195: ok 1638 195: ok 1639 195: ok 1640 195: ok 1641 195: ok 1642 195: ok 1643 195: ok 1644 195: ok 1645 195: ok 1646 195: ok 1647 195: ok 1648 195: ok 1649 195: ok 1650 195: ok 1651 195: ok 1652 195: ok 1653 195: ok 1654 195: ok 1655 195: ok 1656 195: ok 1657 195: ok 1658 195: ok 1659 195: ok 1660 195: ok 1661 195: ok 1662 195: ok 1663 195: ok 1664 195: ok 1665 195: ok 1666 195: ok 1667 195: ok 1668 195: ok 1669 195: ok 1670 195: ok 1671 195: ok 1672 195: ok 1673 195: ok 1674 195: ok 1675 195: ok 1676 195: ok 1677 195: ok 1678 195: ok 1679 195: ok 1680 195: ok 1681 195: ok 1682 195: ok 1683 195: ok 1684 195: ok 1685 195: ok 1686 195: ok 1687 195: ok 1688 195: ok 1689 195: ok 1690 195: ok 1691 195: ok 1692 195: ok 1693 195: ok 1694 195: ok 1695 195: ok 1696 195: ok 1697 195: ok 1698 195: ok 1699 195: ok 1700 195: ok 1701 195: ok 1702 195: ok 1703 195: ok 1704 195: ok 1705 195: ok 1706 195: ok 1707 195: ok 1708 195: ok 1709 195: ok 1710 195: ok 1711 195: ok 1712 195: ok 1713 195: ok 1714 195: ok 1715 195: ok 1716 195: ok 1717 195: ok 1718 195: ok 1719 195: ok 1720 195: ok 1721 195: ok 1722 195: ok 1723 195: ok 1724 195: ok 1725 195: ok 1726 195: ok 1727 195: ok 1728 195: ok 1729 195: ok 1730 195: ok 1731 195: ok 1732 195: ok 1733 195: ok 1734 195: ok 1735 195: ok 1736 195: ok 1737 195: ok 1738 195: ok 1739 195: ok 1740 195: ok 1741 195: ok 1742 195: ok 1743 195: ok 1744 195: ok 1745 195: ok 1746 195: ok 1747 195: ok 1748 195: ok 1749 195: ok 1750 195: ok 1751 195: ok 1752 195: ok 1753 195: ok 1754 195: ok 1755 195: ok 1756 195: ok 1757 195: ok 1758 195: ok 1759 195: ok 1760 195: ok 1761 195: ok 1762 195: ok 1763 195: ok 1764 195: ok 1765 195: ok 1766 195: ok 1767 195: ok 1768 195: ok 1769 195: ok 1770 195: ok 1771 195: ok 1772 195: ok 1773 195: ok 1774 195: ok 1775 195: ok 1776 195: ok 1777 195: ok 1778 195: ok 1779 195: ok 1780 195: ok 1781 195: ok 1782 195: ok 1783 195: ok 1784 195: ok 1785 195: ok 1786 195: ok 1787 195: ok 1788 195: ok 1789 195: ok 1790 195: ok 1791 195: ok 1792 195: ok 1793 195: ok 1794 195: ok 1795 195: ok 1796 195: ok 1797 195: ok 1798 195: ok 1799 195: ok 1800 195: ok 1801 195: ok 1802 195: ok 1803 195: ok 1804 195: ok 1805 195: ok 1806 195: ok 1807 195: ok 1808 195: ok 1809 195: ok 1810 195: ok 1811 195: ok 1812 195: ok 1813 195: ok 1814 195: ok 1815 195: ok 1816 195: ok 1817 195: ok 1818 195: ok 1819 195: ok 1820 195: ok 1821 195: ok 1822 195: ok 1823 195: ok 1824 195: ok 1825 195: ok 1826 195: ok 1827 195: ok 1828 195: ok 1829 195: ok 1830 195: ok 1831 195: ok 1832 195: ok 1833 195: ok 1834 195: ok 1835 195: ok 1836 195: ok 1837 195: ok 1838 195: ok 1839 195: ok 1840 195: ok 1841 195: ok 1842 195: ok 1843 195: ok 1844 195: ok 1845 195: ok 1846 195: ok 1847 195: ok 1848 195: ok 1849 195: ok 1850 195: ok 1851 195: ok 1852 195: ok 1853 195: ok 1854 195: ok 1855 195: ok 1856 195: ok 1857 195: ok 1858 195: ok 1859 195: ok 1860 195: ok 1861 195: ok 1862 195: ok 1863 195: ok 1864 195: ok 1865 195: ok 1866 195: ok 1867 195: ok 1868 195: ok 1869 195: ok 1870 195: ok 1871 195: ok 1872 195: ok 1873 195: ok 1874 195: ok 1875 195: ok 1876 195: ok 1877 195: ok 1878 195: ok 1879 195: ok 1880 195: ok 1881 195: ok 1882 195: ok 1883 195: ok 1884 195: ok 1885 195: ok 1886 195: ok 1887 195: ok 1888 195: ok 1889 195: ok 1890 195: ok 1891 195: ok 1892 195: ok 1893 195: ok 1894 195: ok 1895 195: ok 1896 195: ok 1897 195: ok 1898 195: ok 1899 195: ok 1900 195: ok 1901 195: ok 1902 195: ok 1903 195: ok 1904 195: ok 1905 195: ok 1906 195: ok 1907 195: ok 1908 195: ok 1909 195: ok 1910 195: ok 1911 195: ok 1912 195: ok 1913 195: ok 1914 195: ok 1915 195: ok 1916 195: ok 1917 195: ok 1918 195: ok 1919 195: ok 1920 195: ok 1921 195: ok 1922 195: ok 1923 195: ok 1924 195: ok 1925 195: ok 1926 195: ok 1927 195: ok 1928 195: ok 1929 195: ok 1930 195: ok 1931 195: ok 1932 195: ok 1933 195: ok 1934 195: ok 1935 195: ok 1936 195: ok 1937 195: ok 1938 195: ok 1939 195: ok 1940 195: ok 1941 195: ok 1942 195: ok 1943 195: ok 1944 195: ok 1945 195: ok 1946 195: ok 1947 195: ok 1948 195: ok 1949 195: ok 1950 195: ok 1951 195: ok 1952 195: ok 1953 195: ok 1954 195: ok 1955 195: ok 1956 195: ok 1957 195: ok 1958 195: ok 1959 195: ok 1960 195: ok 1961 195: ok 1962 195: ok 1963 195: ok 1964 195: ok 1965 195: ok 1966 195: ok 1967 195: ok 1968 195: ok 1969 195: ok 1970 195: ok 1971 195: ok 1972 195: ok 1973 195: ok 1974 195: ok 1975 195: ok 1976 195: ok 1977 195: ok 1978 195: ok 1979 195: ok 1980 195: ok 1981 195: ok 1982 195: ok 1983 195: ok 1984 195: ok 1985 195: ok 1986 195: ok 1987 195: ok 1988 195: ok 1989 195: ok 1990 195: ok 1991 195: ok 1992 195: ok 1993 195: ok 1994 195: ok 1995 195: ok 1996 195: ok 1997 195: ok 1998 195: ok 1999 195: ok 2000 195: ok 2001 195: ok 2002 195: ok 2003 195: ok 2004 195: ok 2005 195: ok 2006 195: ok 2007 195: ok 2008 195: ok 2009 195: ok 2010 195: ok 2011 195: ok 2012 195: ok 2013 195: ok 2014 195: ok 2015 195: ok 2016 195: ok 2017 195: ok 2018 195: ok 2019 195: ok 2020 195: ok 2021 195: ok 2022 195: ok 2023 195: ok 2024 195: ok 2025 195: ok 2026 195: ok 2027 195: ok 2028 195: ok 2029 195: ok 2030 195: ok 2031 195: ok 2032 195: ok 2033 195: ok 2034 195: ok 2035 195: ok 2036 195: ok 2037 195: ok 2038 195: ok 2039 195: ok 2040 195: ok 2041 195: ok 2042 195: ok 2043 195: ok 2044 195: ok 2045 195: ok 2046 195: ok 2047 195: ok 2048 195: ok 2049 195: ok 2050 195: ok 2051 195: ok 2052 195: ok 2053 195: ok 2054 195: ok 2055 195: ok 2056 195: ok 2057 195: ok 2058 195: ok 2059 195: ok 2060 195: ok 2061 195: ok 2062 195: ok 2063 195: ok 2064 195: ok 2065 195: ok 2066 195: ok 2067 195: ok 2068 195: ok 2069 195: ok 2070 195: ok 2071 195: ok 2072 195: ok 2073 195: ok 2074 195: ok 2075 195: ok 2076 195: ok 2077 195: ok 2078 195: ok 2079 195: ok 2080 195: ok 2081 195: ok 2082 195: ok 2083 195: ok 2084 195: ok 2085 195: ok 2086 195: ok 2087 195: ok 2088 195: ok 2089 195: ok 2090 195: ok 2091 195: ok 2092 195: ok 2093 195: ok 2094 195: ok 2095 195: ok 2096 195: ok 2097 195: ok 2098 195: ok 2099 195: ok 2100 195: ok 2101 195: ok 2102 195: ok 2103 195: ok 2104 195: ok 2105 195: ok 2106 195: ok 2107 195: ok 2108 195: ok 2109 195: ok 2110 195: ok 2111 195: ok 2112 195: ok 2113 195: ok 2114 195: ok 2115 195: ok 2116 195: ok 2117 195: ok 2118 195: ok 2119 195: ok 2120 195: ok 2121 195: ok 2122 195: ok 2123 195: ok 2124 195: ok 2125 195: ok 2126 195: ok 2127 195: ok 2128 195: ok 2129 195: ok 2130 195: ok 2131 195: ok 2132 195: ok 2133 195: ok 2134 195: ok 2135 195: ok 2136 195: ok 2137 195: ok 2138 195: ok 2139 195: ok 2140 195: ok 2141 195: ok 2142 195: ok 2143 195: ok 2144 195: ok 2145 195: ok 2146 195: ok 2147 195: ok 2148 195: ok 2149 195: ok 2150 195: ok 2151 195: ok 2152 195: ok 2153 195: ok 2154 195: ok 2155 195: ok 2156 195: ok 2157 195: ok 2158 195: ok 2159 195: ok 2160 195: ok 2161 195: ok 2162 195: ok 2163 195: ok 2164 195: ok 2165 195: ok 2166 195: ok 2167 195: ok 2168 195: ok 2169 195: ok 2170 195: ok 2171 195: ok 2172 195: ok 2173 195: ok 2174 195: ok 2175 195: ok 2176 195: ok 2177 195: ok 2178 195: ok 2179 195: ok 2180 195: ok 2181 195: ok 2182 195: ok 2183 195: ok 2184 195: ok 2185 195: ok 2186 195: ok 2187 195: ok 2188 195: ok 2189 195: ok 2190 195: ok 2191 195: ok 2192 195: ok 2193 195: ok 2194 195: ok 2195 195: ok 2196 195: ok 2197 195: ok 2198 195: ok 2199 195: ok 2200 195: ok 2201 195: ok 2202 195: ok 2203 195: ok 2204 195: ok 2205 195: ok 2206 195: ok 2207 195: ok 2208 195: ok 2209 195: ok 2210 195: ok 2211 195: ok 2212 195: ok 2213 195: ok 2214 195: ok 2215 195: ok 2216 195: ok 2217 195: ok 2218 195: ok 2219 195: ok 2220 195: ok 2221 195: ok 2222 195: ok 2223 195: ok 2224 195: ok 2225 195: ok 2226 195: ok 2227 195: ok 2228 195: ok 2229 195: ok 2230 195: ok 2231 195: ok 2232 195: ok 2233 195: ok 2234 195: ok 2235 195: ok 2236 195: ok 2237 195: ok 2238 195: ok 2239 195: ok 2240 195: ok 2241 195: ok 2242 195: ok 2243 195: ok 2244 195: ok 2245 195: ok 2246 195: ok 2247 195: ok 2248 195: ok 2249 195: ok 2250 195: ok 2251 195: ok 2252 195: ok 2253 195: ok 2254 195: ok 2255 195: ok 2256 195: ok 2257 195: ok 2258 195: ok 2259 195: ok 2260 195: ok 2261 195: ok 2262 195: ok 2263 195: ok 2264 195: ok 2265 195: ok 2266 195: ok 2267 195: ok 2268 195: ok 2269 195: ok 2270 195: ok 2271 195: ok 2272 195: ok 2273 195: ok 2274 195: ok 2275 195: ok 2276 195: ok 2277 195: ok 2278 195: ok 2279 195: ok 2280 195: ok 2281 195: ok 2282 195: ok 2283 195: ok 2284 195: ok 2285 195: ok 2286 195: ok 2287 195: ok 2288 195: ok 2289 195: ok 2290 195: ok 2291 195: ok 2292 195: ok 2293 195: ok 2294 195: ok 2295 195: ok 2296 195: ok 2297 195: ok 2298 195: ok 2299 195: ok 2300 195: ok 2301 195: ok 2302 195: ok 2303 195: ok 2304 195: ok 2305 195: ok 2306 195: ok 2307 195: ok 2308 195: ok 2309 195: ok 2310 195: ok 2311 195: ok 2312 195: ok 2313 195: ok 2314 195: ok 2315 195: ok 2316 195: ok 2317 195: ok 2318 195: ok 2319 195: ok 2320 195: ok 2321 195: ok 2322 195: ok 2323 195: ok 2324 195: ok 2325 195: ok 2326 195: ok 2327 195: ok 2328 195: ok 2329 195: ok 2330 195: ok 2331 195: ok 2332 195: ok 2333 195: ok 2334 195: ok 2335 195: ok 2336 195: ok 2337 195: ok 2338 195: ok 2339 195: ok 2340 195: ok 2341 195: ok 2342 195: ok 2343 195: ok 2344 195: ok 2345 195: ok 2346 195: ok 2347 195: ok 2348 195: ok 2349 195: ok 2350 195: ok 2351 195: ok 2352 195: ok 2353 195: ok 2354 195: ok 2355 195: ok 2356 195: ok 2357 195: ok 2358 195: ok 2359 195: ok 2360 195: ok 2361 195: ok 2362 195: ok 2363 195: ok 2364 195: ok 2365 195: ok 2366 195: ok 2367 195: ok 2368 195: ok 2369 195: ok 2370 195: ok 2371 195: ok 2372 195: ok 2373 195: ok 2374 195: ok 2375 195: ok 2376 195: ok 2377 195: ok 2378 195: ok 2379 195: ok 2380 195: ok 2381 195: ok 2382 195: ok 2383 195: ok 2384 195: ok 2385 195: ok 2386 195: ok 2387 195: ok 2388 195: ok 2389 195: ok 2390 195: ok 2391 195: ok 2392 195: ok 2393 195: ok 2394 195: ok 2395 195: ok 2396 195: ok 2397 195: ok 2398 195: ok 2399 195: ok 2400 195: ok 2401 195: ok 2402 195: ok 2403 195: ok 2404 195: ok 2405 195: ok 2406 195: ok 2407 195: ok 2408 195: ok 2409 195: ok 2410 195: ok 2411 195: ok 2412 195: ok 2413 195: ok 2414 195: ok 2415 195: ok 2416 195: ok 2417 195: ok 2418 195: ok 2419 195: ok 2420 195: ok 2421 195: ok 2422 195: ok 2423 195: ok 2424 195: ok 2425 195: ok 2426 195: ok 2427 195: ok 2428 195: ok 2429 195: ok 2430 195: ok 2431 195: ok 2432 195: ok 2433 195: ok 2434 195: ok 2435 195: ok 2436 195: ok 2437 195: ok 2438 195: ok 2439 195: ok 2440 195: ok 2441 195: ok 2442 195: ok 2443 195: ok 2444 195: ok 2445 195: ok 2446 195: ok 2447 195: ok 2448 195: ok 2449 195: ok 2450 195: ok 2451 195: ok 2452 195: ok 2453 195: ok 2454 195: ok 2455 195: ok 2456 195: ok 2457 195: ok 2458 195: ok 2459 195: ok 2460 195: ok 2461 195: ok 2462 195: ok 2463 195: ok 2464 195: ok 2465 195: ok 2466 195: ok 2467 195: ok 2468 195: ok 2469 195: ok 2470 195: ok 2471 195: ok 2472 195: ok 2473 195: ok 2474 195: ok 2475 195: ok 2476 195: ok 2477 195: ok 2478 195: ok 2479 195: ok 2480 195: ok 2481 195: ok 2482 195: ok 2483 195: ok 2484 195: ok 2485 195: ok 2486 195: ok 2487 195: ok 2488 195: ok 2489 195: ok 2490 195: ok 2491 195: ok 2492 195: ok 2493 195: ok 2494 195: ok 2495 195: ok 2496 195: ok 2497 195: ok 2498 195: ok 2499 195: ok 2500 195: ok 2501 195: ok 2502 195: ok 2503 195: ok 2504 195: ok 2505 195: ok 2506 195: ok 2507 195: ok 2508 195: ok 2509 195: ok 2510 195: ok 2511 195: ok 2512 195: ok 2513 195: ok 2514 195: ok 2515 195: ok 2516 195: ok 2517 195: ok 2518 195: ok 2519 195: ok 2520 195: ok 2521 195: ok 2522 195: ok 2523 195: ok 2524 195: ok 2525 195: ok 2526 195: ok 2527 195: ok 2528 195: ok 2529 195: ok 2530 195: ok 2531 195: ok 2532 195: ok 2533 195: ok 2534 195: ok 2535 195: ok 2536 195: ok 2537 195: ok 2538 195: ok 2539 195: ok 2540 195: ok 2541 195: ok 2542 195: ok 2543 195: ok 2544 195: ok 2545 195: ok 2546 195: ok 2547 195: ok 2548 195: ok 2549 195: ok 2550 195: ok 2551 195: ok 2552 195: ok 2553 195: ok 2554 195: ok 2555 195: ok 2556 195: ok 2557 195: ok 2558 195: ok 2559 195: ok 2560 195: ok 2561 195: ok 2562 195: ok 2563 195: ok 2564 195: ok 2565 195: ok 2566 195: ok 2567 195: ok 2568 195: ok 2569 195: ok 2570 195: ok 2571 195: ok 2572 195: ok 2573 195: ok 2574 195: ok 2575 195: ok 2576 195: ok 2577 195: ok 2578 195: ok 2579 195: ok 2580 195: ok 2581 195: ok 2582 195: ok 2583 195: ok 2584 195: ok 2585 195: ok 2586 195: ok 2587 195: ok 2588 195: ok 2589 195: ok 2590 195: ok 2591 195: ok 2592 195: ok 2593 195: ok 2594 195: ok 2595 195: ok 2596 195: ok 2597 195: ok 2598 195: ok 2599 195: ok 2600 195: ok 2601 195: ok 2602 195: ok 2603 195: ok 2604 195: ok 2605 195: ok 2606 195: ok 2607 195: ok 2608 195: ok 2609 195: ok 2610 195: ok 2611 195: ok 2612 195: ok 2613 195: ok 2614 195: ok 2615 195: ok 2616 195: ok 2617 195: ok 2618 195: ok 2619 195: ok 2620 195: ok 2621 195: ok 2622 195: ok 2623 195: ok 2624 195: ok 2625 195: ok 2626 195: ok 2627 195: ok 2628 195: ok 2629 195: ok 2630 195: ok 2631 195: ok 2632 195: ok 2633 195: ok 2634 195: ok 2635 195: ok 2636 195: ok 2637 195: ok 2638 195: ok 2639 195: ok 2640 195: ok 2641 195: ok 2642 195: ok 2643 195: ok 2644 195: ok 2645 195: ok 2646 195: ok 2647 195: ok 2648 195: ok 2649 195: ok 2650 195: ok 2651 195: ok 2652 195: ok 2653 195: ok 2654 195: ok 2655 195: ok 2656 195: ok 2657 195: ok 2658 195: ok 2659 195: ok 2660 195: ok 2661 195: ok 2662 195: ok 2663 195: ok 2664 195: ok 2665 195: ok 2666 195: ok 2667 195: ok 2668 195: ok 2669 195: ok 2670 195: ok 2671 195: ok 2672 195: ok 2673 195: ok 2674 195: ok 2675 195: ok 2676 195: ok 2677 195: ok 2678 195: ok 2679 195: ok 2680 195: ok 2681 195: ok 2682 195: ok 2683 195: ok 2684 195: ok 2685 195: ok 2686 195: ok 2687 195: ok 2688 195: ok 2689 195: ok 2690 195: ok 2691 195: ok 2692 195: ok 2693 195: ok 2694 195: ok 2695 195: ok 2696 195: ok 2697 195: ok 2698 195: ok 2699 195: ok 2700 195: ok 2701 195: ok 2702 195: ok 2703 195: ok 2704 195: ok 2705 195: ok 2706 195: ok 2707 195: ok 2708 195: ok 2709 195: ok 2710 195: ok 2711 195: ok 2712 195: ok 2713 195: ok 2714 195: ok 2715 195: ok 2716 195: ok 2717 195: ok 2718 195: ok 2719 195: ok 2720 195: ok 2721 195: ok 2722 195: ok 2723 195: ok 2724 195: ok 2725 195: ok 2726 195: ok 2727 195: ok 2728 195: ok 2729 195: ok 2730 195: ok 2731 195: ok 2732 195: ok 2733 195: ok 2734 195: ok 2735 195: ok 2736 195: ok 2737 195: ok 2738 195: ok 2739 195: ok 2740 195: ok 2741 195: ok 2742 195: ok 2743 195: ok 2744 195: ok 2745 195: ok 2746 195: ok 2747 195: ok 2748 195: ok 2749 195: ok 2750 195: ok 2751 195: ok 2752 195: ok 2753 195: ok 2754 195: ok 2755 195: ok 2756 195: ok 2757 195: ok 2758 195: ok 2759 195: ok 2760 195: ok 2761 195: ok 2762 195: ok 2763 195: ok 2764 195: ok 2765 195: ok 2766 195: ok 2767 195: ok 2768 195: ok 2769 195: ok 2770 195: ok 2771 195: ok 2772 195: ok 2773 195: ok 2774 195: ok 2775 195: ok 2776 195: ok 2777 195: ok 2778 195: ok 2779 195: ok 2780 195: ok 2781 195: ok 2782 195: ok 2783 195: ok 2784 195: ok 2785 195: ok 2786 195: ok 2787 195: ok 2788 195: ok 2789 195: ok 2790 195: ok 2791 195: ok 2792 195: ok 2793 195: ok 2794 195: ok 2795 195: ok 2796 195: ok 2797 195: ok 2798 195: ok 2799 195: ok 2800 195: ok 2801 195: ok 2802 195: ok 2803 195: ok 2804 195: ok 2805 195: ok 2806 195: ok 2807 195: ok 2808 195: ok 2809 195: ok 2810 195: ok 2811 195: ok 2812 195: ok 2813 195: ok 2814 195: ok 2815 195: ok 2816 195: ok 2817 195: ok 2818 195: ok 2819 195: ok 2820 195: ok 2821 195: ok 2822 195: ok 2823 195: ok 2824 195: ok 2825 195: ok 2826 195: ok 2827 195: ok 2828 195: ok 2829 195: ok 2830 195: ok 2831 195: ok 2832 195: ok 2833 195: ok 2834 195: ok 2835 195: ok 2836 195: ok 2837 195: ok 2838 195: ok 2839 195: ok 2840 195: ok 2841 195: ok 2842 195: ok 2843 195: ok 2844 195: ok 2845 195: ok 2846 195: ok 2847 195: ok 2848 195: ok 2849 195: ok 2850 195: ok 2851 195: ok 2852 195: ok 2853 195: ok 2854 195: ok 2855 195: ok 2856 195: ok 2857 195: ok 2858 195: ok 2859 195: ok 2860 195: ok 2861 195: ok 2862 195: ok 2863 195: ok 2864 195: ok 2865 195: ok 2866 195: ok 2867 195: ok 2868 195: ok 2869 195: ok 2870 195: ok 2871 195: ok 2872 195: ok 2873 195: ok 2874 195: ok 2875 195: ok 2876 195: ok 2877 195: ok 2878 195: ok 2879 195: ok 2880 195: ok 2881 195: ok 2882 195: ok 2883 195: ok 2884 195: ok 2885 195: ok 2886 195: ok 2887 195: ok 2888 195: ok 2889 195: ok 2890 195: ok 2891 195: ok 2892 195: ok 2893 195: ok 2894 195: ok 2895 195: ok 2896 195: ok 2897 195: ok 2898 195: ok 2899 195: ok 2900 195: ok 2901 195: ok 2902 195: ok 2903 195: ok 2904 195: ok 2905 195: ok 2906 195: ok 2907 195: ok 2908 195: ok 2909 195: ok 2910 195: ok 2911 195: ok 2912 195: ok 2913 195: ok 2914 195: ok 2915 195: ok 2916 195: ok 2917 195: ok 2918 195: ok 2919 195: ok 2920 195: ok 2921 195: ok 2922 195: ok 2923 195: ok 2924 195: ok 2925 195: ok 2926 195: ok 2927 195: ok 2928 195: ok 2929 195: ok 2930 195: ok 2931 195: ok 2932 195: ok 2933 195: ok 2934 195: ok 2935 195: ok 2936 195: ok 2937 195: ok 2938 195: ok 2939 195: ok 2940 195: ok 2941 195: ok 2942 195: ok 2943 195: ok 2944 195: ok 2945 195: ok 2946 195: ok 2947 195: ok 2948 195: ok 2949 195: ok 2950 195: ok 2951 195: ok 2952 195: ok 2953 195: ok 2954 195: ok 2955 195: ok 2956 195: ok 2957 195: ok 2958 195: ok 2959 195: ok 2960 195: ok 2961 195: ok 2962 195: ok 2963 195: ok 2964 195: ok 2965 195: ok 2966 195: ok 2967 195: ok 2968 195: ok 2969 195: ok 2970 195: ok 2971 195: ok 2972 195: ok 2973 195: ok 2974 195: ok 2975 195: ok 2976 195: ok 2977 195: ok 2978 195: ok 2979 195: ok 2980 195: ok 2981 195: ok 2982 195: ok 2983 195: ok 2984 195: ok 2985 195: ok 2986 195: ok 2987 195: ok 2988 195: ok 2989 195: ok 2990 195: ok 2991 195: ok 2992 195: ok 2993 195: ok 2994 195: ok 2995 195: ok 2996 195: ok 2997 195: ok 2998 195: ok 2999 195: ok 3000 195: ok 3001 195: ok 3002 195: ok 3003 195: ok 3004 195: ok 3005 195: ok 3006 195: ok 3007 195: ok 3008 195: ok 3009 195: ok 3010 195: ok 3011 195: ok 3012 195: ok 3013 195: ok 3014 195: ok 3015 195: ok 3016 195: ok 3017 195: ok 3018 195: ok 3019 195: ok 3020 195: ok 3021 195: ok 3022 195: ok 3023 195: ok 3024 195: ok 3025 195: ok 3026 195: ok 3027 195: ok 3028 195: ok 3029 195: ok 3030 195: ok 3031 195: ok 3032 195: ok 3033 195: ok 3034 195: ok 3035 195: ok 3036 195: ok 3037 195: ok 3038 195: ok 3039 195: ok 3040 195: ok 3041 195: ok 3042 195: ok 3043 195: ok 3044 195: ok 3045 195: ok 3046 195: ok 3047 195: ok 3048 195: ok 3049 195: ok 3050 195: ok 3051 195: ok 3052 195: ok 3053 195: ok 3054 195: ok 3055 195: ok 3056 195: ok 3057 195: ok 3058 195: ok 3059 195: ok 3060 195: ok 3061 195: ok 3062 195: ok 3063 195: ok 3064 195: ok 3065 195: ok 3066 195: ok 3067 195: ok 3068 195: ok 3069 195: ok 3070 195: ok 3071 195: ok 3072 195: ok 3073 195: ok 3074 195: ok 3075 195: ok 3076 195: ok 3077 195: ok 3078 195: ok 3079 195: ok 3080 195: ok 3081 195: ok 3082 195: ok 3083 195: ok 3084 195: ok 3085 195: ok 3086 195: ok 3087 195: ok 3088 195: ok 3089 195: ok 3090 195: ok 3091 195: ok 3092 195: ok 3093 195: ok 3094 195: ok 3095 195: ok 3096 195: ok 3097 195: ok 3098 195: ok 3099 195: ok 3100 195: ok 3101 195: ok 3102 195: ok 3103 195: ok 3104 195: ok 3105 195: ok 3106 195: ok 3107 195: ok 3108 195: ok 3109 195: ok 3110 195: ok 3111 195: ok 3112 195: ok 3113 195: ok 3114 195: ok 3115 195: ok 3116 195: ok 3117 195: ok 3118 195: ok 3119 195: ok 3120 195: ok 3121 195: ok 3122 195: ok 3123 195: ok 3124 195: ok 3125 195: ok 3126 195: ok 3127 195: ok 3128 195: ok 3129 195: ok 3130 195: ok 3131 195: ok 3132 195: ok 3133 195: ok 3134 195: ok 3135 195: ok 3136 195: ok 3137 195: ok 3138 195: ok 3139 195: ok 3140 195: ok 3141 195: ok 3142 195: ok 3143 195: ok 3144 195: ok 3145 195: ok 3146 195: ok 3147 195: ok 3148 195: ok 3149 195: ok 3150 195: ok 3151 195: ok 3152 195: ok 3153 195: ok 3154 195: ok 3155 195: ok 3156 195: ok 3157 195: ok 3158 195: ok 3159 195: ok 3160 195: ok 3161 195: ok 3162 195: ok 3163 195: ok 3164 195: ok 3165 195: ok 3166 195: ok 3167 195: ok 3168 195: ok 3169 195: ok 3170 195: ok 3171 195: ok 3172 195: ok 3173 195: ok 3174 195: ok 3175 195: ok 3176 195: ok 3177 195: ok 3178 195: ok 3179 195: ok 3180 195: ok 3181 195: ok 3182 195: ok 3183 195: ok 3184 195: ok 3185 195: ok 3186 195: ok 3187 195: ok 3188 195: ok 3189 195: ok 3190 195: ok 3191 195: ok 3192 195: ok 3193 195: ok 3194 195: ok 3195 195: ok 3196 195: ok 3197 195: ok 3198 195: ok 3199 195: ok 3200 195: ok 3201 195: ok 3202 195: ok 3203 195: ok 3204 195: ok 3205 195: ok 3206 195: ok 3207 195: ok 3208 195: ok 3209 195: ok 3210 195: ok 3211 195: ok 3212 195: ok 3213 195: ok 3214 195: ok 3215 195: ok 3216 195: ok 3217 195: ok 3218 195: ok 3219 195: ok 3220 195: ok 3221 195: ok 3222 195: ok 3223 195: ok 3224 195: ok 3225 195: ok 3226 195: ok 3227 195: ok 3228 195: ok 3229 195: ok 3230 195: ok 3231 195: ok 3232 195: ok 3233 195: ok 3234 195: ok 3235 195: ok 3236 195: ok 3237 195: ok 3238 195: ok 3239 195: ok 3240 195: ok 3241 195: ok 3242 195: ok 3243 195: ok 3244 195: ok 3245 195: ok 3246 195: ok 3247 195: ok 3248 195: ok 3249 195: ok 3250 195: ok 3251 195: ok 3252 195: ok 3253 195: ok 3254 195: ok 3255 195: ok 3256 195: ok 3257 195: ok 3258 195: ok 3259 195: ok 3260 195: ok 3261 195: ok 3262 195: ok 3263 195: ok 3264 195: ok 3265 195: ok 3266 195: ok 3267 195: ok 3268 195: ok 3269 195: ok 3270 195: ok 3271 195: ok 3272 195: ok 3273 195: ok 3274 195: ok 3275 195: ok 3276 195: ok 3277 195: ok 3278 195: ok 3279 195: ok 3280 195: ok 3281 195: ok 3282 195: ok 3283 195: ok 3284 195: ok 3285 195: ok 3286 195: ok 3287 195: ok 3288 195: ok 3289 195: ok 3290 195: ok 3291 195: ok 3292 195: ok 3293 195: ok 3294 195: ok 3295 195: ok 3296 195: ok 3297 195: ok 3298 195: ok 3299 195: ok 3300 195: ok 3301 195: ok 3302 195: ok 3303 195: ok 3304 195: ok 3305 195: ok 3306 195: ok 3307 195: ok 3308 195: ok 3309 195: ok 3310 195: ok 3311 195: ok 3312 195: ok 3313 195: ok 3314 195: ok 3315 195: ok 3316 195: ok 3317 195: ok 3318 195: ok 3319 195: ok 3320 195: ok 3321 195: ok 3322 195: ok 3323 195: ok 3324 195: ok 3325 195: ok 3326 195: ok 3327 195: ok 3328 195: ok 3329 195: ok 3330 195: ok 3331 195: ok 3332 195: ok 3333 195: ok 3334 195: ok 3335 195: ok 3336 195: ok 3337 195: ok 3338 195: ok 3339 195: ok 3340 195: ok 3341 195: ok 3342 195: ok 3343 195: ok 3344 195: ok 3345 195: ok 3346 195: ok 3347 195: ok 3348 195: ok 3349 195: ok 3350 195: ok 3351 195: ok 3352 195: ok 3353 195: ok 3354 195: ok 3355 195: ok 3356 195: ok 3357 195: ok 3358 195: ok 3359 195: ok 3360 195: ok 3361 195: ok 3362 195: ok 3363 195: ok 3364 195: ok 3365 195: ok 3366 195: ok 3367 195: ok 3368 195: ok 3369 195: ok 3370 195: ok 3371 195: ok 3372 195: ok 3373 195: ok 3374 195: ok 3375 195: ok 3376 195: ok 3377 195: ok 3378 195: ok 3379 195: ok 3380 195: ok 3381 195: ok 3382 195: ok 3383 195: ok 3384 195: ok 3385 195: ok 3386 195: ok 3387 195: ok 3388 195: ok 3389 195: ok 3390 195: ok 3391 195: ok 3392 195: ok 3393 195: ok 3394 195: ok 3395 195: ok 3396 195: ok 3397 195: ok 3398 195: ok 3399 195: ok 3400 195: ok 3401 195: ok 3402 195: ok 3403 195: ok 3404 195: ok 3405 195: ok 3406 195: ok 3407 195: ok 3408 195: ok 3409 195: ok 3410 195: ok 3411 195: ok 3412 195: ok 3413 195: ok 3414 195: ok 3415 195: ok 3416 195: ok 3417 195: ok 3418 195: ok 3419 195: ok 3420 195: ok 3421 195: ok 3422 195: ok 3423 195: ok 3424 195: ok 3425 195: ok 3426 195: ok 3427 195: ok 3428 195: ok 3429 195: ok 3430 195: ok 3431 195: ok 3432 195: ok 3433 195: ok 3434 195: ok 3435 195: ok 3436 195: ok 3437 195: ok 3438 195: ok 3439 195: ok 3440 195: ok 3441 195: ok 3442 195: ok 3443 195: ok 3444 195: ok 3445 195: ok 3446 195: ok 3447 195: ok 3448 195: ok 3449 195: ok 3450 195: ok 3451 195: ok 3452 195: ok 3453 195: ok 3454 195: ok 3455 195: ok 3456 195: ok 3457 195: ok 3458 195: ok 3459 195: ok 3460 195: ok 3461 195: ok 3462 195: ok 3463 195: ok 3464 195: ok 3465 195: ok 3466 195: ok 3467 195: ok 3468 195: ok 3469 195: ok 3470 195: ok 3471 195: ok 3472 195: ok 3473 195: ok 3474 195: ok 3475 195: ok 3476 195: ok 3477 195: ok 3478 195: ok 3479 195: ok 3480 195: ok 3481 195: ok 3482 195: ok 3483 195: ok 3484 195: ok 3485 195: ok 3486 195: ok 3487 195: ok 3488 195: ok 3489 195: ok 3490 195: ok 3491 195: ok 3492 195: ok 3493 195: ok 3494 195: ok 3495 195: ok 3496 195: ok 3497 195: ok 3498 195: ok 3499 195: ok 3500 195: ok 3501 195: ok 3502 195: ok 3503 195: ok 3504 195: ok 3505 195: ok 3506 195: ok 3507 195: ok 3508 195: ok 3509 195: ok 3510 195: ok 3511 195: ok 3512 195: ok 3513 195: ok 3514 195: ok 3515 195: ok 3516 195: ok 3517 195: ok 3518 195: ok 3519 195: ok 3520 195: ok 3521 195: ok 3522 195: ok 3523 195: ok 3524 195: ok 3525 195: ok 3526 195: ok 3527 195: ok 3528 195: ok 3529 195: ok 3530 195: ok 3531 195: ok 3532 195: ok 3533 195: ok 3534 195: ok 3535 195: ok 3536 195: ok 3537 195: ok 3538 195: ok 3539 195: ok 3540 195: ok 3541 195: ok 3542 195: ok 3543 195: ok 3544 195: ok 3545 195: ok 3546 195: ok 3547 195: ok 3548 195: ok 3549 195: ok 3550 195: ok 3551 195: ok 3552 195: ok 3553 195: ok 3554 195: ok 3555 195: ok 3556 195: ok 3557 195: ok 3558 195: ok 3559 195: ok 3560 195: ok 3561 195: ok 3562 195: ok 3563 195: ok 3564 195: ok 3565 195: ok 3566 195: ok 3567 195: ok 3568 195: ok 3569 195: ok 3570 195: ok 3571 195: ok 3572 195: ok 3573 195: ok 3574 195: ok 3575 195: ok 3576 195: ok 3577 195: ok 3578 195: ok 3579 195: ok 3580 195: ok 3581 195: ok 3582 195: ok 3583 195: ok 3584 195: ok 3585 195: ok 3586 195: ok 3587 195: ok 3588 195: ok 3589 195: ok 3590 195: ok 3591 195: ok 3592 195: ok 3593 195: ok 3594 195: ok 3595 195: ok 3596 195: ok 3597 195: ok 3598 195: ok 3599 195: ok 3600 195: ok 3601 195: ok 3602 195: ok 3603 195: ok 3604 195: ok 3605 195: ok 3606 195: ok 3607 195: ok 3608 195: ok 3609 195: ok 3610 195: ok 3611 195: ok 3612 195: ok 3613 195: ok 3614 195: ok 3615 195: ok 3616 195: ok 3617 195: ok 3618 195: ok 3619 195: ok 3620 195: ok 3621 195: ok 3622 195: ok 3623 195: ok 3624 195: ok 3625 195: ok 3626 195: ok 3627 195: ok 3628 195: ok 3629 195: ok 3630 195: ok 3631 195: ok 3632 195: ok 3633 195: ok 3634 195: ok 3635 195: ok 3636 195: ok 3637 195: ok 3638 195: ok 3639 195: ok 3640 195: ok 3641 195: ok 3642 195: ok 3643 195: ok 3644 195: ok 3645 195: ok 3646 195: ok 3647 195: ok 3648 195: ok 3649 195: ok 3650 195: ok 3651 195: ok 3652 195: ok 3653 195: ok 3654 195: ok 3655 195: ok 3656 195: ok 3657 195: ok 3658 195: ok 3659 195: ok 3660 195: ok 3661 195: ok 3662 195: ok 3663 195: ok 3664 195: ok 3665 195: ok 3666 195: ok 3667 195: ok 3668 195: ok 3669 195: ok 3670 195: ok 3671 195: ok 3672 195: ok 3673 195: ok 3674 195: ok 3675 195: ok 3676 195: ok 3677 195: ok 3678 195: ok 3679 195: ok 3680 195: ok 3681 195: ok 3682 195: ok 3683 195: ok 3684 195: ok 3685 195: ok 3686 195: ok 3687 195: ok 3688 195: ok 3689 195: ok 3690 195: ok 3691 195: ok 3692 195: ok 3693 195: ok 3694 195: ok 3695 195: ok 3696 195: ok 3697 195: ok 3698 195: ok 3699 195: ok 3700 195: ok 3701 195: ok 3702 195: ok 3703 195: ok 3704 195: ok 3705 195: ok 3706 195: ok 3707 195: ok 3708 195: ok 3709 195: ok 3710 195: ok 3711 195: ok 3712 195: ok 3713 195: ok 3714 195: ok 3715 195: ok 3716 195: ok 3717 195: ok 3718 195: ok 3719 195: ok 3720 195: ok 3721 195: ok 3722 195: ok 3723 195: ok 3724 195: ok 3725 195: ok 3726 195: ok 3727 195: ok 3728 195: ok 3729 195: ok 3730 195: ok 3731 195: ok 3732 195: ok 3733 195: ok 3734 195: ok 3735 195: ok 3736 195: ok 3737 195: ok 3738 195: ok 3739 195: ok 3740 195: ok 3741 195: ok 3742 195: ok 3743 195: ok 3744 195: ok 3745 195: ok 3746 195: ok 3747 195: ok 3748 195: ok 3749 195: ok 3750 195: ok 3751 195: ok 3752 195: ok 3753 195: ok 3754 195: ok 3755 195: ok 3756 195: ok 3757 195: ok 3758 195: ok 3759 195: ok 3760 195: ok 3761 195: ok 3762 195: ok 3763 195: ok 3764 195: ok 3765 195: ok 3766 195: ok 3767 195: ok 3768 195: ok 3769 195: ok 3770 195: ok 3771 195: ok 3772 195: ok 3773 195: ok 3774 195: ok 3775 195: ok 3776 195: ok 3777 195: ok 3778 195: ok 3779 195: ok 3780 195: ok 3781 195: ok 3782 195: ok 3783 195: ok 3784 195: ok 3785 195: ok 3786 195: ok 3787 195: ok 3788 195: ok 3789 195: ok 3790 195: ok 3791 195: ok 3792 195: ok 3793 195: ok 3794 195: ok 3795 195: ok 3796 195: ok 3797 195: ok 3798 195: ok 3799 195: ok 3800 195: ok 3801 195: ok 3802 195: ok 3803 195: ok 3804 195: ok 3805 195: ok 3806 195: ok 3807 195: ok 3808 195: ok 3809 195: ok 3810 195: ok 3811 195: ok 3812 195: ok 3813 195: ok 3814 195: ok 3815 195: ok 3816 195: ok 3817 195: ok 3818 195: ok 3819 195: ok 3820 195: ok 3821 195: ok 3822 195: ok 3823 195: ok 3824 195: ok 3825 195: ok 3826 195: ok 3827 195: ok 3828 195: ok 3829 195: ok 3830 195: ok 3831 195: ok 3832 195: ok 3833 195: ok 3834 195: ok 3835 195: ok 3836 195: ok 3837 195: ok 3838 195: ok 3839 195: ok 3840 195: ok 3841 195: ok 3842 195: ok 3843 195: ok 3844 195: ok 3845 195: ok 3846 195: ok 3847 195: ok 3848 195: ok 3849 195: ok 3850 195: ok 3851 195: ok 3852 195: ok 3853 195: ok 3854 195: ok 3855 195: ok 3856 195: ok 3857 195: ok 3858 195: ok 3859 195: ok 3860 195: ok 3861 195: ok 3862 195: ok 3863 195: ok 3864 195: ok 3865 195: ok 3866 195: ok 3867 195: ok 3868 195: ok 3869 195: ok 3870 195: ok 3871 195: ok 3872 195: ok 3873 195: ok 3874 195: ok 3875 195: ok 3876 195: ok 3877 195: ok 3878 195: ok 3879 195: ok 3880 195: ok 3881 195: ok 3882 195: ok 3883 195: ok 3884 195: ok 3885 195: ok 3886 195: ok 3887 195: ok 3888 195: ok 3889 195: ok 3890 195: ok 3891 195: ok 3892 195: ok 3893 195: ok 3894 195: ok 3895 195: ok 3896 195: ok 3897 195: ok 3898 195: ok 3899 195: ok 3900 195: ok 3901 195: ok 3902 195: ok 3903 195: ok 3904 195: ok 3905 195: ok 3906 195: ok 3907 195: ok 3908 195: ok 3909 195: ok 3910 195: ok 3911 195: ok 3912 195: ok 3913 195: ok 3914 195: ok 3915 195: ok 3916 195: ok 3917 195: ok 3918 195: ok 3919 195: ok 3920 195: ok 3921 195: ok 3922 195: ok 3923 195: ok 3924 195: ok 3925 195: ok 3926 195: ok 3927 195: ok 3928 195: ok 3929 195: ok 3930 195: ok 3931 195: ok 3932 195: ok 3933 195: ok 3934 195: ok 3935 195: ok 3936 195: ok 3937 195: ok 3938 195: ok 3939 195: ok 3940 195: ok 3941 195: ok 3942 195: ok 3943 195: ok 3944 195: ok 3945 195: ok 3946 195: ok 3947 195: ok 3948 195: ok 3949 195: ok 3950 195: ok 3951 195: ok 3952 195: ok 3953 195: ok 3954 195: ok 3955 195: ok 3956 195: ok 3957 195: ok 3958 195: ok 3959 195: ok 3960 195: ok 3961 195: ok 3962 195: ok 3963 195: ok 3964 195: ok 3965 195: ok 3966 195: ok 3967 195: ok 3968 195: ok 3969 195: ok 3970 195: ok 3971 195: ok 3972 195: ok 3973 195: ok 3974 195: ok 3975 195: ok 3976 195: ok 3977 195: ok 3978 195: ok 3979 195: ok 3980 195: ok 3981 195: ok 3982 195: ok 3983 195: ok 3984 195: ok 3985 195: ok 3986 195: ok 3987 195: ok 3988 195: ok 3989 195: ok 3990 195: ok 3991 195: ok 3992 195: ok 3993 195: ok 3994 195: ok 3995 195: ok 3996 195: ok 3997 195: ok 3998 195: ok 3999 195: ok 4000 195: ok 4001 195: ok 4002 195: ok 4003 195: ok 4004 195: ok 4005 195: ok 4006 195: ok 4007 195: ok 4008 195: ok 4009 195: ok 4010 195: ok 4011 195: ok 4012 195: ok 4013 195: ok 4014 195: ok 4015 195: ok 4016 195: ok 4017 195: ok 4018 195: ok 4019 195: ok 4020 195: ok 4021 195: ok 4022 195: ok 4023 195: ok 4024 195: ok 4025 195: ok 4026 195: ok 4027 195: ok 4028 195: ok 4029 195: ok 4030 195: ok 4031 195: ok 4032 195: ok 4033 195: ok 4034 195: ok 4035 195: ok 4036 195: ok 4037 195: ok 4038 195: ok 4039 195: ok 4040 195: ok 4041 195: ok 4042 195: ok 4043 195: ok 4044 195: ok 4045 195: ok 4046 195: ok 4047 195: ok 4048 195: ok 4049 195: ok 4050 195: ok 4051 195: ok 4052 195: ok 4053 195: ok 4054 195: ok 4055 195: ok 4056 195: ok 4057 195: ok 4058 195: ok 4059 195: ok 4060 195: ok 4061 195: ok 4062 195: ok 4063 195: ok 4064 195: ok 4065 195: ok 4066 195: ok 4067 195: ok 4068 195: ok 4069 195: ok 4070 195: ok 4071 195: ok 4072 195: ok 4073 195: ok 4074 195: ok 4075 195: ok 4076 195: ok 4077 195: ok 4078 195: ok 4079 195: ok 4080 195: ok 4081 195: ok 4082 195: ok 4083 195: ok 4084 195: ok 4085 195: ok 4086 195: ok 4087 195: ok 4088 195: ok 4089 195: ok 4090 195: ok 4091 195: ok 4092 195: ok 4093 195: ok 4094 195: ok 4095 195: ok 4096 195: ok 4097 195: ok 4098 195: ok 4099 195: ok 4100 195: ok 4101 195: ok 4102 195: ok 4103 195: ok 4104 195: ok 4105 195: ok 4106 195: ok 4107 195: ok 4108 195: ok 4109 195: ok 4110 195: ok 4111 195: ok 4112 195: ok 4113 195: ok 4114 195: ok 4115 195: ok 4116 195: ok 4117 195: ok 4118 195: ok 4119 195: ok 4120 195: ok 4121 195: ok 4122 195: ok 4123 195: ok 4124 195: ok 4125 195: ok 4126 195: ok 4127 195: ok 4128 195: ok 4129 195: ok 4130 195: ok 4131 195: ok 4132 195: ok 4133 195: ok 4134 195: ok 4135 195: ok 4136 195: ok 4137 195: ok 4138 195: ok 4139 195: ok 4140 195: ok 4141 195: ok 4142 195: ok 4143 195: ok 4144 195: ok 4145 195: ok 4146 195: ok 4147 195: ok 4148 195: ok 4149 195: ok 4150 195: ok 4151 195: ok 4152 195: ok 4153 195: ok 4154 195: ok 4155 195: ok 4156 195: ok 4157 195: ok 4158 195: ok 4159 195: ok 4160 195: ok 4161 195: ok 4162 195: ok 4163 195: ok 4164 195: ok 4165 195: ok 4166 195: ok 4167 195: ok 4168 195: ok 4169 195: ok 4170 195: ok 4171 195: ok 4172 195: ok 4173 195: ok 4174 195: ok 4175 195: ok 4176 195: ok 4177 195: ok 4178 195: ok 4179 195: ok 4180 195: ok 4181 195: ok 4182 195: ok 4183 195: ok 4184 195: ok 4185 195: ok 4186 195: ok 4187 195: ok 4188 195: ok 4189 195: ok 4190 195: ok 4191 195: ok 4192 195: ok 4193 195: ok 4194 195: ok 4195 195: ok 4196 195: ok 4197 195: ok 4198 195: ok 4199 195: ok 4200 195: ok 4201 195: ok 4202 195: ok 4203 195: ok 4204 195: ok 4205 195: ok 4206 195: ok 4207 195: ok 4208 195: ok 4209 195: ok 4210 195: ok 4211 195: ok 4212 195: ok 4213 195: ok 4214 195: ok 4215 195: ok 4216 195: ok 4217 195: ok 4218 195: ok 4219 195: ok 4220 195: ok 4221 195: ok 4222 195: ok 4223 195: ok 4224 195: ok 4225 195: ok 4226 195: ok 4227 195: ok 4228 195: ok 4229 195: ok 4230 195: ok 4231 195: ok 4232 195: ok 4233 195: ok 4234 195: ok 4235 195: ok 4236 195: ok 4237 195: ok 4238 195: ok 4239 195: ok 4240 195: ok 4241 195: ok 4242 195: ok 4243 195: ok 4244 195: ok 4245 195: ok 4246 195: ok 4247 195: ok 4248 195: ok 4249 195: ok 4250 195: ok 4251 195: ok 4252 195: ok 4253 195: ok 4254 195: ok 4255 195: ok 4256 195: ok 4257 195: ok 4258 195: ok 4259 195: ok 4260 195: ok 4261 195: ok 4262 195: ok 4263 195: ok 4264 195: ok 4265 195: ok 4266 195: ok 4267 195: ok 4268 195: ok 4269 195: ok 4270 195: ok 4271 195: ok 4272 195: ok 4273 195: ok 4274 195: ok 4275 195: ok 4276 195: ok 4277 195: ok 4278 195: ok 4279 195: ok 4280 195: ok 4281 195: ok 4282 195: ok 4283 195: ok 4284 195: ok 4285 195: ok 4286 195: ok 4287 195: ok 4288 195: ok 4289 195: ok 4290 195: ok 4291 195: ok 4292 195: ok 4293 195: ok 4294 195: ok 4295 195: ok 4296 195: ok 4297 195: ok 4298 195: ok 4299 195: ok 4300 195: ok 4301 195: ok 4302 195: ok 4303 195: ok 4304 195: ok 4305 195: ok 4306 195: ok 4307 195: ok 4308 195: ok 4309 195: ok 4310 195: ok 4311 195: ok 4312 195: ok 4313 195: ok 4314 195: ok 4315 195: ok 4316 195: ok 4317 195: ok 4318 195: ok 4319 195: ok 4320 195: ok 4321 195: ok 4322 195: ok 4323 195: ok 4324 195: ok 4325 195: ok 4326 195: ok 4327 195: ok 4328 195: ok 4329 195: ok 4330 195: ok 4331 195: ok 4332 195: ok 4333 195: ok 4334 195: ok 4335 195: ok 4336 195: ok 4337 195: ok 4338 195: ok 4339 195: ok 4340 195: ok 4341 195: ok 4342 195: ok 4343 195: ok 4344 195: ok 4345 195: ok 4346 195: ok 4347 195: ok 4348 195: ok 4349 195: ok 4350 195: ok 4351 195: ok 4352 195: ok 4353 195: ok 4354 195: ok 4355 195: ok 4356 195: ok 4357 195: ok 4358 195: ok 4359 195: ok 4360 195: ok 4361 195: ok 4362 195: ok 4363 195: ok 4364 195: ok 4365 195: ok 4366 195: ok 4367 195: ok 4368 195: ok 4369 195: ok 4370 195: ok 4371 195: ok 4372 195: ok 4373 195: ok 4374 195: ok 4375 195: ok 4376 195: ok 4377 195: ok 4378 195: ok 4379 195: ok 4380 195: ok 4381 195: ok 4382 195: ok 4383 195: ok 4384 195: ok 4385 195: ok 4386 195: ok 4387 195: ok 4388 195: ok 4389 195: ok 4390 195: ok 4391 195: ok 4392 195: ok 4393 195: ok 4394 195: ok 4395 195: ok 4396 195: ok 4397 195: ok 4398 195: ok 4399 195: ok 4400 195: ok 4401 195: ok 4402 195: ok 4403 195: ok 4404 195: ok 4405 195: ok 4406 195: ok 4407 195: ok 4408 195: ok 4409 195: ok 4410 195: ok 4411 195: ok 4412 195: ok 4413 195: ok 4414 195: ok 4415 195: ok 4416 195: ok 4417 195: ok 4418 195: ok 4419 195: ok 4420 195: ok 4421 195: ok 4422 195: ok 4423 195: ok 4424 195: ok 4425 195: ok 4426 195: ok 4427 195: ok 4428 195: ok 4429 195: ok 4430 195: ok 4431 195: ok 4432 195: ok 4433 195: ok 4434 195: ok 4435 195: ok 4436 195: ok 4437 195: ok 4438 195: ok 4439 195: ok 4440 195: ok 4441 195: ok 4442 195: ok 4443 195: ok 4444 195: ok 4445 195: ok 4446 195: ok 4447 195: ok 4448 195: ok 4449 195: ok 4450 195: ok 4451 195: ok 4452 195: ok 4453 195: ok 4454 195: ok 4455 195: ok 4456 195: ok 4457 195: ok 4458 195: ok 4459 195: ok 4460 195: ok 4461 195: ok 4462 195: ok 4463 195: ok 4464 195: ok 4465 195: ok 4466 195: ok 4467 195: ok 4468 195: ok 4469 195: ok 4470 195: ok 4471 195: ok 4472 195: ok 4473 195: ok 4474 195: ok 4475 195: ok 4476 195: ok 4477 195: ok 4478 195: ok 4479 195: ok 4480 195: ok 4481 195: ok 4482 195: ok 4483 195: ok 4484 195: ok 4485 195: ok 4486 195: ok 4487 195: ok 4488 195: ok 4489 195: ok 4490 195: ok 4491 195: ok 4492 195: ok 4493 195: ok 4494 195: ok 4495 195: ok 4496 195: ok 4497 195: ok 4498 195: ok 4499 195: ok 4500 195: ok 4501 195: ok 4502 195: ok 4503 195: ok 4504 195: ok 4505 195: ok 4506 195: ok 4507 195: ok 4508 195: ok 4509 195: ok 4510 195: ok 4511 195: ok 4512 195: ok 4513 195: ok 4514 195: ok 4515 195: ok 4516 195: ok 4517 195: ok 4518 195: ok 4519 195: ok 4520 195: ok 4521 195: ok 4522 195: ok 4523 195: ok 4524 195: ok 4525 195: ok 4526 195: ok 4527 195: ok 4528 195: ok 4529 195: ok 4530 195: ok 4531 195: ok 4532 195: ok 4533 195: ok 4534 195: ok 4535 195: ok 4536 195: ok 4537 195: ok 4538 195: ok 4539 195: ok 4540 195: ok 4541 195: ok 4542 195: ok 4543 195: ok 4544 195: ok 4545 195: ok 4546 195: ok 4547 195: ok 4548 195: ok 4549 195: ok 4550 195: ok 4551 195: ok 4552 195: ok 4553 195: ok 4554 195: ok 4555 195: ok 4556 195: ok 4557 195: ok 4558 195: ok 4559 195: ok 4560 195: ok 4561 195: ok 4562 195: ok 4563 195: ok 4564 195: ok 4565 195: ok 4566 195: ok 4567 195: ok 4568 195: ok 4569 195: ok 4570 195: ok 4571 195: ok 4572 195: ok 4573 195: ok 4574 195: ok 4575 195: ok 4576 195: ok 4577 195: ok 4578 195: ok 4579 195: ok 4580 195: ok 4581 195: ok 4582 195: ok 4583 195: ok 4584 195: ok 4585 195: ok 4586 195: ok 4587 195: ok 4588 195: ok 4589 195: ok 4590 195: ok 4591 195: ok 4592 195: ok 4593 195: ok 4594 195: ok 4595 195: ok 4596 195: ok 4597 195: ok 4598 195: ok 4599 195: ok 4600 195: ok 4601 195: ok 4602 195: ok 4603 195: ok 4604 195: ok 4605 195: ok 4606 195: ok 4607 195: ok 4608 195: ok 4609 195: ok 4610 195: ok 4611 195: ok 4612 195: ok 4613 195: ok 4614 195: ok 4615 195: ok 4616 195: ok 4617 195: ok 4618 195: ok 4619 195: ok 4620 195: ok 4621 195: ok 4622 195: ok 4623 195: ok 4624 195: ok 4625 195: ok 4626 195: ok 4627 195: ok 4628 195: ok 4629 195: ok 4630 195: ok 4631 195: ok 4632 195: ok 4633 195: ok 4634 195: ok 4635 195: ok 4636 195: ok 4637 195: ok 4638 195: ok 4639 195: ok 4640 195: ok 4641 195: ok 4642 195: ok 4643 195: ok 4644 195: ok 4645 195: ok 4646 195: ok 4647 195: ok 4648 195: ok 4649 195: ok 4650 195: ok 4651 195: ok 4652 195: ok 4653 195: ok 4654 195: ok 4655 195: ok 4656 195: ok 4657 195: ok 4658 195: ok 4659 195: ok 4660 195: ok 4661 195: ok 4662 195: ok 4663 195: ok 4664 195: ok 4665 195: ok 4666 195: ok 4667 195: ok 4668 195: ok 4669 195: ok 4670 195: ok 4671 195: ok 4672 195: ok 4673 195: ok 4674 195: ok 4675 195: ok 4676 195: ok 4677 195: ok 4678 195: ok 4679 195: ok 4680 195: ok 4681 195: ok 4682 195: ok 4683 195: ok 4684 195: ok 4685 195: ok 4686 195: ok 4687 195: ok 4688 195: ok 4689 195: ok 4690 195: ok 4691 195: ok 4692 195: ok 4693 195: ok 4694 195: ok 4695 195: ok 4696 195: ok 4697 195: ok 4698 195: ok 4699 195: ok 4700 195: ok 4701 195: ok 4702 195: ok 4703 195: ok 4704 195: ok 4705 195: ok 4706 195: ok 4707 195: ok 4708 195: ok 4709 195: ok 4710 195: ok 4711 195: ok 4712 195: ok 4713 195: ok 4714 195: ok 4715 195: ok 4716 195: ok 4717 195: ok 4718 195: ok 4719 195: ok 4720 195: ok 4721 195: ok 4722 195: ok 4723 195: ok 4724 195: ok 4725 195: ok 4726 195: ok 4727 195: ok 4728 195: ok 4729 195: ok 4730 195: ok 4731 195: ok 4732 195: ok 4733 195: ok 4734 195: ok 4735 195: ok 4736 195: ok 4737 195: ok 4738 195: ok 4739 195: ok 4740 195: ok 4741 195: ok 4742 195: ok 4743 195: ok 4744 195: ok 4745 195: ok 4746 195: ok 4747 195: ok 4748 195: ok 4749 195: ok 4750 195: ok 4751 195: ok 4752 195: ok 4753 195: ok 4754 195: ok 4755 195: ok 4756 195: ok 4757 195: ok 4758 195: ok 4759 195: ok 4760 195: ok 4761 195: ok 4762 195: ok 4763 195: ok 4764 195: ok 4765 195: ok 4766 195: ok 4767 195: ok 4768 195: ok 4769 195: ok 4770 195: ok 4771 195: ok 4772 195: ok 4773 195: ok 4774 195: ok 4775 195: ok 4776 195: ok 4777 195: ok 4778 195: ok 4779 195: ok 4780 195: ok 4781 195: ok 4782 195: ok 4783 195: ok 4784 195: ok 4785 195: ok 4786 195: ok 4787 195: ok 4788 195: ok 4789 195: ok 4790 195: ok 4791 195: ok 4792 195: ok 4793 195: ok 4794 195: ok 4795 195: ok 4796 195: ok 4797 195: ok 4798 195: ok 4799 195: ok 4800 195: ok 4801 195: ok 4802 195: ok 4803 195: ok 4804 195: ok 4805 195: ok 4806 195: ok 4807 195: ok 4808 195: ok 4809 195: ok 4810 195: ok 4811 195: ok 4812 195: ok 4813 195: ok 4814 195: ok 4815 195: ok 4816 195: ok 4817 195: ok 4818 195: ok 4819 195: ok 4820 195: ok 4821 195: ok 4822 195: ok 4823 195: ok 4824 195: ok 4825 195: ok 4826 195: ok 4827 195: ok 4828 195: ok 4829 195: ok 4830 195: ok 4831 195: ok 4832 195: ok 4833 195: ok 4834 195: ok 4835 195: ok 4836 195: ok 4837 195: ok 4838 195: ok 4839 195: ok 4840 195: ok 4841 195: ok 4842 195: ok 4843 195: ok 4844 195: ok 4845 195: ok 4846 195: ok 4847 195: ok 4848 195: ok 4849 195: ok 4850 195: ok 4851 195: ok 4852 195: ok 4853 195: ok 4854 195: ok 4855 195: ok 4856 195: ok 4857 195: ok 4858 195: ok 4859 195: ok 4860 195: ok 4861 195: ok 4862 195: ok 4863 195: ok 4864 195: ok 4865 195: ok 4866 195: ok 4867 195: ok 4868 195: ok 4869 195: ok 4870 195: ok 4871 195: ok 4872 195: ok 4873 195: ok 4874 195: ok 4875 195: ok 4876 195: ok 4877 195: ok 4878 195: ok 4879 195: ok 4880 195: ok 4881 195: ok 4882 195: ok 4883 195: ok 4884 195: ok 4885 195: ok 4886 195: ok 4887 195: ok 4888 195: ok 4889 195: ok 4890 195: ok 4891 195: ok 4892 195: ok 4893 195: ok 4894 195: ok 4895 195: ok 4896 195: ok 4897 195: ok 4898 195: ok 4899 195: ok 4900 195: ok 4901 195: ok 4902 195: ok 4903 195: ok 4904 195: ok 4905 195: ok 4906 195: ok 4907 195: ok 4908 195: ok 4909 195: ok 4910 195: ok 4911 195: ok 4912 195: ok 4913 195: ok 4914 195: ok 4915 195: ok 4916 195: ok 4917 195: ok 4918 195: ok 4919 195: ok 4920 195: ok 4921 195: ok 4922 195: ok 4923 195: ok 4924 195: ok 4925 195: ok 4926 195: ok 4927 195: ok 4928 195: ok 4929 195: ok 4930 195: ok 4931 195: ok 4932 195: ok 4933 195: ok 4934 195: ok 4935 195: ok 4936 195: ok 4937 195: ok 4938 195: ok 4939 195: ok 4940 195: ok 4941 195: ok 4942 195: ok 4943 195: ok 4944 195: ok 4945 195: ok 4946 195: ok 4947 195: ok 4948 195: ok 4949 195: ok 4950 195: ok 4951 195: ok 4952 195: ok 4953 195: ok 4954 195: ok 4955 195: ok 4956 195: ok 4957 195: ok 4958 195: ok 4959 195: ok 4960 195: ok 4961 195: ok 4962 195: ok 4963 195: ok 4964 195: ok 4965 195: ok 4966 195: ok 4967 195: ok 4968 195: ok 4969 195: ok 4970 195: ok 4971 195: ok 4972 195: ok 4973 195: ok 4974 195: ok 4975 195: ok 4976 195: ok 4977 195: ok 4978 195: ok 4979 195: ok 4980 195: ok 4981 195: ok 4982 195: ok 4983 195: ok 4984 195: ok 4985 195: ok 4986 195: ok 4987 195: ok 4988 195: ok 4989 195: ok 4990 195: ok 4991 195: ok 4992 195: ok 4993 195: ok 4994 195: ok 4995 195: ok 4996 195: ok 4997 195: ok 4998 195: ok 4999 195: ok 5000 195: ok 5001 195: ok 5002 195: ok 5003 195: ok 5004 195: ok 5005 195: ok 5006 195: ok 5007 195: ok 5008 195: ok 5009 195: ok 5010 195: ok 5011 195: ok 5012 195: ok 5013 195: ok 5014 195: ok 5015 195: ok 5016 195: ok 5017 195: ok 5018 195: ok 5019 195: ok 5020 195: ok 5021 195: ok 5022 195: ok 5023 195: ok 5024 195: ok 5025 195: ok 5026 195: ok 5027 195: ok 5028 195: ok 5029 195: ok 5030 195: ok 5031 195: ok 5032 195: ok 5033 195: ok 5034 195: ok 5035 195: ok 5036 195: ok 5037 195: ok 5038 195: ok 5039 195: ok 5040 195: ok 5041 195: ok 5042 195: ok 5043 195: ok 5044 195: ok 5045 195: ok 5046 195: ok 5047 195: ok 5048 195: ok 5049 195: ok 5050 195: ok 5051 195: ok 5052 195: ok 5053 195: ok 5054 195: ok 5055 195: ok 5056 195: ok 5057 195: ok 5058 195: ok 5059 195: ok 5060 195: ok 5061 195: ok 5062 195: ok 5063 195: ok 5064 195: ok 5065 195: ok 5066 195: ok 5067 195: ok 5068 195: ok 5069 195: ok 5070 195: ok 5071 195: ok 5072 195: ok 5073 195: ok 5074 195: ok 5075 195: ok 5076 195: ok 5077 195: ok 5078 195: ok 5079 195: ok 5080 195: ok 5081 195: ok 5082 195: ok 5083 195: ok 5084 195: ok 5085 195: ok 5086 195: ok 5087 195: ok 5088 195: ok 5089 195: ok 5090 195: ok 5091 195: ok 5092 195: ok 5093 195: ok 5094 195: ok 5095 195: ok 5096 195: ok 5097 195: ok 5098 195: ok 5099 195: ok 5100 195: ok 5101 195: ok 5102 195: ok 5103 195: ok 5104 195: ok 5105 195: ok 5106 195: ok 5107 195: ok 5108 195: ok 5109 195: ok 5110 195: ok 5111 195: ok 5112 195: ok 5113 195: ok 5114 195: ok 5115 195: ok 5116 195: ok 5117 195: ok 5118 195: ok 5119 195: ok 5120 195: ok 5121 195: ok 5122 195: ok 5123 195: ok 5124 195: ok 5125 195: ok 5126 195: ok 5127 195: ok 5128 195: ok 5129 195: ok 5130 195: ok 5131 195: ok 5132 195: ok 5133 195: ok 5134 195: ok 5135 195: ok 5136 195: ok 5137 195: ok 5138 195: ok 5139 195: ok 5140 195: ok 5141 195: ok 5142 195: ok 5143 195: ok 5144 195: ok 5145 195: ok 5146 195: ok 5147 195: ok 5148 195: ok 5149 195: ok 5150 195: ok 5151 195: ok 5152 195: ok 5153 195: ok 5154 195: ok 5155 195: ok 5156 195: ok 5157 195: ok 5158 195: ok 5159 195: ok 5160 195: ok 5161 195: ok 5162 195: ok 5163 195: ok 5164 195: ok 5165 195: ok 5166 195: ok 5167 195: ok 5168 195: ok 5169 195: ok 5170 195: ok 5171 195: ok 5172 195: ok 5173 195: ok 5174 195: ok 5175 195: ok 5176 195: ok 5177 195: ok 5178 195: ok 5179 195: ok 5180 195: ok 5181 195: ok 5182 195: ok 5183 195: ok 5184 195: ok 5185 195: ok 5186 195: ok 5187 195: ok 5188 195: ok 5189 195: ok 5190 195: ok 5191 195: ok 5192 195: ok 5193 195: ok 5194 195: ok 5195 195: ok 5196 195: ok 5197 195: ok 5198 195: ok 5199 195: ok 5200 195: ok 5201 195: ok 5202 195: ok 5203 195: ok 5204 195: ok 5205 195: ok 5206 195: ok 5207 195: ok 5208 195: ok 5209 195: ok 5210 195: ok 5211 195: ok 5212 195: ok 5213 195: ok 5214 195: ok 5215 195: ok 5216 195: ok 5217 195: ok 5218 195: ok 5219 195: ok 5220 195: ok 5221 195: ok 5222 195: ok 5223 195: ok 5224 195: ok 5225 195: ok 5226 195: ok 5227 195: ok 5228 195: ok 5229 195: ok 5230 195: ok 5231 195: ok 5232 195: ok 5233 195: ok 5234 195: ok 5235 195: ok 5236 195: ok 5237 195: ok 5238 195: ok 5239 195: ok 5240 195: ok 5241 195: ok 5242 195: ok 5243 195: ok 5244 195: ok 5245 195: ok 5246 195: ok 5247 195: ok 5248 195: ok 5249 195: ok 5250 195: ok 5251 195: ok 5252 195: ok 5253 195: ok 5254 195: ok 5255 195: ok 5256 195: ok 5257 195: ok 5258 195: ok 5259 195: ok 5260 195: ok 5261 195: ok 5262 195: ok 5263 195: ok 5264 195: ok 5265 195: ok 5266 195: ok 5267 195: ok 5268 195: ok 5269 195: ok 5270 195: ok 5271 195: ok 5272 195: ok 5273 195: ok 5274 195: ok 5275 195: ok 5276 195: ok 5277 195: ok 5278 195: ok 5279 195: ok 5280 195: ok 5281 195: ok 5282 195: ok 5283 195: ok 5284 195: ok 5285 195: ok 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5363 195: ok 5364 195: ok 5365 195: ok 5366 195: ok 5367 195: ok 5368 195: ok 5369 195: ok 5370 195: ok 5371 195: ok 5372 195: ok 5373 195: ok 5374 195: ok 5375 195: ok 5376 195: ok 5377 195: ok 5378 195: ok 5379 195: ok 5380 195: ok 5381 195: ok 5382 195: ok 5383 195: ok 5384 195: ok 5385 195: ok 5386 195: ok 5387 195: ok 5388 195: ok 5389 195: ok 5390 195: ok 5391 195: ok 5392 195: ok 5393 195: ok 5394 195: ok 5395 195: ok 5396 195: ok 5397 195: ok 5398 195: ok 5399 195: ok 5400 195: ok 5401 195: ok 5402 195: ok 5403 195: ok 5404 195: ok 5405 195: ok 5406 195: ok 5407 195: ok 5408 195: ok 5409 195: ok 5410 195: ok 5411 195: ok 5412 195: ok 5413 195: ok 5414 195: ok 5415 195: ok 5416 195: ok 5417 195: ok 5418 195: ok 5419 195: ok 5420 195: ok 5421 195: ok 5422 195: ok 5423 195: ok 5424 195: ok 5425 195: ok 5426 195: ok 5427 195: ok 5428 195: ok 5429 195: ok 5430 195: ok 5431 195: ok 5432 195: ok 5433 195: ok 5434 195: ok 5435 195: ok 5436 195: ok 5437 195: ok 5438 195: ok 5439 195: ok 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5594 195: ok 5595 195: ok 5596 195: ok 5597 195: ok 5598 195: ok 5599 195: ok 5600 195: ok 5601 195: ok 5602 195: ok 5603 195: ok 5604 195: ok 5605 195: ok 5606 195: ok 5607 195: ok 5608 195: ok 5609 195: ok 5610 195: ok 5611 195: ok 5612 195: ok 5613 195: ok 5614 195: ok 5615 195: ok 5616 195: ok 5617 195: ok 5618 195: ok 5619 195: ok 5620 195: ok 5621 195: ok 5622 195: ok 5623 195: ok 5624 195: ok 5625 195: ok 5626 195: ok 5627 195: ok 5628 195: ok 5629 195: ok 5630 195: ok 5631 195: ok 5632 195: ok 5633 195: ok 5634 195: ok 5635 195: ok 5636 195: ok 5637 195: ok 5638 195: ok 5639 195: ok 5640 195: ok 5641 195: ok 5642 195: ok 5643 195: ok 5644 195: ok 5645 195: ok 5646 195: ok 5647 195: ok 5648 195: ok 5649 195: ok 5650 195: ok 5651 195: ok 5652 195: ok 5653 195: ok 5654 195: ok 5655 195: ok 5656 195: ok 5657 195: ok 5658 195: ok 5659 195: ok 5660 195: ok 5661 195: ok 5662 195: ok 5663 195: ok 5664 195: ok 5665 195: ok 5666 195: ok 5667 195: ok 5668 195: ok 5669 195: ok 5670 195: ok 5671 195: ok 5672 195: ok 5673 195: ok 5674 195: ok 5675 195: ok 5676 195: ok 5677 195: ok 5678 195: ok 5679 195: ok 5680 195: ok 5681 195: ok 5682 195: ok 5683 195: ok 5684 195: ok 5685 195: ok 5686 195: ok 5687 195: ok 5688 195: ok 5689 195: ok 5690 195: ok 5691 195: ok 5692 195: ok 5693 195: ok 5694 195: ok 5695 195: ok 5696 195: ok 5697 195: ok 5698 195: ok 5699 195: ok 5700 195: ok 5701 195: ok 5702 195: ok 5703 195: ok 5704 195: ok 5705 195: ok 5706 195: ok 5707 195: ok 5708 195: ok 5709 195: ok 5710 195: ok 5711 195: ok 5712 195: ok 5713 195: ok 5714 195: ok 5715 195: ok 5716 195: ok 5717 195: ok 5718 195: ok 5719 195: ok 5720 195: ok 5721 195: ok 5722 195: ok 5723 195: ok 5724 195: ok 5725 195: ok 5726 195: ok 5727 195: ok 5728 195: ok 5729 195: ok 5730 195: ok 5731 195: ok 5732 195: ok 5733 195: ok 5734 195: ok 5735 195: ok 5736 195: ok 5737 195: ok 5738 195: ok 5739 195: ok 5740 195: ok 5741 195: ok 5742 195: ok 5743 195: ok 5744 195: ok 5745 195: ok 5746 195: ok 5747 195: ok 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5902 195: ok 5903 195: ok 5904 195: ok 5905 195: ok 5906 195: ok 5907 195: ok 5908 195: ok 5909 195: ok 5910 195: ok 5911 195: ok 5912 195: ok 5913 195: ok 5914 195: ok 5915 195: ok 5916 195: ok 5917 195: ok 5918 195: ok 5919 195: ok 5920 195: ok 5921 195: ok 5922 195: ok 5923 195: ok 5924 195: ok 5925 195: ok 5926 195: ok 5927 195: ok 5928 195: ok 5929 195: ok 5930 195: ok 5931 195: ok 5932 195: ok 5933 195: ok 5934 195: ok 5935 195: ok 5936 195: ok 5937 195: ok 5938 195: ok 5939 195: ok 5940 195: ok 5941 195: ok 5942 195: ok 5943 195: ok 5944 195: ok 5945 195: ok 5946 195: ok 5947 195: ok 5948 195: ok 5949 195: ok 5950 195: ok 5951 195: ok 5952 195: ok 5953 195: ok 5954 195: ok 5955 195: ok 5956 195: ok 5957 195: ok 5958 195: ok 5959 195: ok 5960 195: ok 5961 195: ok 5962 195: ok 5963 195: ok 5964 195: ok 5965 195: ok 5966 195: ok 5967 195: ok 5968 195: ok 5969 195: ok 5970 195: ok 5971 195: ok 5972 195: ok 5973 195: ok 5974 195: ok 5975 195: ok 5976 195: ok 5977 195: ok 5978 195: ok 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9598 195: ok 9599 195: ok 9600 195: ok 9601 195: ok 9602 195: ok 9603 195: ok 9604 195: ok 9605 195: ok 9606 195: ok 9607 195: ok 9608 195: ok 9609 195: ok 9610 195: ok 9611 195: ok 9612 195: ok 9613 195: ok 9614 195: ok 9615 195: ok 9616 195: ok 9617 195: ok 9618 195: ok 9619 195: ok 9620 195: ok 9621 195: ok 9622 195: ok 9623 195: ok 9624 195: ok 9625 195: ok 9626 195: ok 9627 195: ok 9628 195: ok 9629 195: ok 9630 195: ok 9631 195: ok 9632 195: ok 9633 195: ok 9634 195: ok 9635 195: ok 9636 195: ok 9637 195: ok 9638 195: ok 9639 195: ok 9640 195: ok 9641 195: ok 9642 195: ok 9643 195: ok 9644 195: ok 9645 195: ok 9646 195: ok 9647 195: ok 9648 195: ok 9649 195: ok 9650 195: ok 9651 195: ok 9652 195: ok 9653 195: ok 9654 195: ok 9655 195: ok 9656 195: ok 9657 195: ok 9658 195: ok 9659 195: ok 9660 195: ok 9661 195: ok 9662 195: ok 9663 195: ok 9664 195: ok 9665 195: ok 9666 195: ok 9667 195: ok 9668 195: ok 9669 195: ok 9670 195: ok 9671 195: ok 9672 195: ok 9673 195: ok 9674 195: ok 9675 195: ok 9676 195: ok 9677 195: ok 9678 195: ok 9679 195: ok 9680 195: ok 9681 195: ok 9682 195: ok 9683 195: ok 9684 195: ok 9685 195: ok 9686 195: ok 9687 195: ok 9688 195: ok 9689 195: ok 9690 195: ok 9691 195: ok 9692 195: ok 9693 195: ok 9694 195: ok 9695 195: ok 9696 195: ok 9697 195: ok 9698 195: ok 9699 195: ok 9700 195: ok 9701 195: ok 9702 195: ok 9703 195: ok 9704 195: ok 9705 195: ok 9706 195: ok 9707 195: ok 9708 195: ok 9709 195: ok 9710 195: ok 9711 195: ok 9712 195: ok 9713 195: ok 9714 195: ok 9715 195: ok 9716 195: ok 9717 195: ok 9718 195: ok 9719 195: ok 9720 195: ok 9721 195: ok 9722 195: ok 9723 195: ok 9724 195: ok 9725 195: ok 9726 195: ok 9727 195: ok 9728 195: ok 9729 195: ok 9730 195: ok 9731 195: ok 9732 195: ok 9733 195: ok 9734 195: ok 9735 195: ok 9736 195: ok 9737 195: ok 9738 195: ok 9739 195: ok 9740 195: ok 9741 195: ok 9742 195: ok 9743 195: ok 9744 195: ok 9745 195: ok 9746 195: ok 9747 195: ok 9748 195: ok 9749 195: ok 9750 195: ok 9751 195: ok 9752 195: ok 9753 195: ok 9754 195: ok 9755 195: ok 9756 195: ok 9757 195: ok 9758 195: ok 9759 195: ok 9760 195: ok 9761 195: ok 9762 195: ok 9763 195: ok 9764 195: ok 9765 195: ok 9766 195: ok 9767 195: ok 9768 195: ok 9769 195: ok 9770 195: ok 9771 195: ok 9772 195: ok 9773 195: ok 9774 195: ok 9775 195: ok 9776 195: ok 9777 195: ok 9778 195: ok 9779 195: ok 9780 195: ok 9781 195: ok 9782 195: ok 9783 195: ok 9784 195: ok 9785 195: ok 9786 195: ok 9787 195: ok 9788 195: ok 9789 195: ok 9790 195: ok 9791 195: ok 9792 195: ok 9793 195: ok 9794 195: ok 9795 195: ok 9796 195: ok 9797 195: ok 9798 195: ok 9799 195: ok 9800 195: ok 9801 195: ok 9802 195: ok 9803 195: ok 9804 195: ok 9805 195: ok 9806 195: ok 9807 195: ok 9808 195: ok 9809 195: ok 9810 195: ok 9811 195: ok 9812 195: ok 9813 195: ok 9814 195: ok 9815 195: ok 9816 195: ok 9817 195: ok 9818 195: ok 9819 195: ok 9820 195: ok 9821 195: ok 9822 195: ok 9823 195: ok 9824 195: ok 9825 195: ok 9826 195: ok 9827 195: ok 9828 195: ok 9829 195: ok 9830 195: ok 9831 195: ok 9832 195: ok 9833 195: ok 9834 195: ok 9835 195: ok 9836 195: ok 9837 195: ok 9838 195: ok 9839 195: ok 9840 195: ok 9841 195: ok 9842 195: ok 9843 195: ok 9844 195: ok 9845 195: ok 9846 195: ok 9847 195: ok 9848 195: ok 9849 195: ok 9850 195: ok 9851 195: ok 9852 195: ok 9853 195: ok 9854 195: ok 9855 195: ok 9856 195: ok 9857 195: ok 9858 195: ok 9859 195: ok 9860 195: ok 9861 195: ok 9862 195: ok 9863 195: ok 9864 195: ok 9865 195: ok 9866 195: ok 9867 195: ok 9868 195: ok 9869 195: ok 9870 195: ok 9871 195: ok 9872 195: ok 9873 195: ok 9874 195: ok 9875 195: ok 9876 195: ok 9877 195: ok 9878 195: ok 9879 195: ok 9880 195: ok 9881 195: ok 9882 195: ok 9883 195: ok 9884 195: ok 9885 195: ok 9886 195: ok 9887 195: ok 9888 195: ok 9889 195: ok 9890 195: ok 9891 195: ok 9892 195: ok 9893 195: ok 9894 195: ok 9895 195: ok 9896 195: ok 9897 195: ok 9898 195: ok 9899 195: ok 9900 195: ok 9901 195: ok 9902 195: ok 9903 195: ok 9904 195: ok 9905 195: ok 9906 195: ok 9907 195: ok 9908 195: ok 9909 195: ok 9910 195: ok 9911 195: ok 9912 195: ok 9913 195: ok 9914 195: ok 9915 195: ok 9916 195: ok 9917 195: ok 9918 195: ok 9919 195: ok 9920 195: ok 9921 195: ok 9922 195: ok 9923 195: ok 9924 195: ok 9925 195: ok 9926 195: ok 9927 195: ok 9928 195: ok 9929 195: ok 9930 195: ok 9931 195: ok 9932 195: ok 9933 195: ok 9934 195: ok 9935 195: ok 9936 195: ok 9937 195: ok 9938 195: ok 9939 195: ok 9940 195: ok 9941 195: ok 9942 195: ok 9943 195: ok 9944 195: ok 9945 195: ok 9946 195: ok 9947 195: ok 9948 195: ok 9949 195: ok 9950 195: ok 9951 195: ok 9952 195: ok 9953 195: ok 9954 195: ok 9955 195: ok 9956 195: ok 9957 195: ok 9958 195: ok 9959 195: ok 9960 195: ok 9961 195: ok 9962 195: ok 9963 195: ok 9964 195: ok 9965 195: ok 9966 195: ok 9967 195: ok 9968 195: ok 9969 195: ok 9970 195: ok 9971 195: ok 9972 195: ok 9973 195: ok 9974 195: ok 9975 195: ok 9976 195: ok 9977 195: ok 9978 195: ok 9979 195: ok 9980 195: ok 9981 195: ok 9982 195: ok 9983 195: ok 9984 195: ok 9985 195: ok 9986 195: ok 9987 195: ok 9988 195: ok 9989 195: ok 9990 195: ok 9991 195: ok 9992 195: ok 9993 195: ok 9994 195: ok 9995 195: ok 9996 195: ok 9997 195: ok 9998 195: ok 9999 195: ok 10000 195: ok 10001 195: ok 10002 195: ok 10003 195: ok 10004 195: ok 10005 195: ok 10006 195: ok 10007 195: ok 10008 195: ok 10009 195: ok 10010 195: ok 10011 195: ok 10012 195: ok 10013 195: ok 10014 195: ok 10015 195: ok 10016 195: ok 10017 195: ok 10018 195: ok 10019 195: ok 10020 195: ok 10021 195: ok 10022 195: ok 10023 195: ok 10024 195: ok 10025 195: ok 10026 195: ok 10027 195: ok 10028 195: ok 10029 195: ok 10030 195: ok 10031 195: ok 10032 195: ok 10033 195: ok 10034 195: ok 10035 195: ok 10036 195: ok 10037 195: ok 10038 195: ok 10039 195: ok 10040 195: ok 10041 195: ok 10042 195: ok 10043 195: ok 10044 195: ok 10045 195: ok 10046 195: ok 10047 195: ok 10048 195: ok 10049 195: ok 10050 195: ok 10051 195: ok 10052 195: ok 10053 195: ok 10054 195: ok 10055 195: ok 10056 195: ok 10057 195: ok 10058 195: ok 10059 195: ok 10060 195: ok 10061 195: ok 10062 195: ok 10063 195: ok 10064 195: ok 10065 195: ok 10066 195: ok 10067 195: ok 10068 195: ok 10069 195: ok 10070 195: ok 10071 195: ok 10072 195: ok 10073 195: ok 10074 195: ok 10075 195: ok 10076 195: ok 10077 195: ok 10078 195: ok 10079 195: ok 10080 195: ok 10081 195: ok 10082 195: ok 10083 195: ok 10084 195: ok 10085 195: ok 10086 195: ok 10087 195: ok 10088 195: ok 10089 195: ok 10090 195: ok 10091 195: ok 10092 195: ok 10093 195: ok 10094 195: ok 10095 195: ok 10096 195: ok 10097 195: ok 10098 195: ok 10099 195: ok 10100 195: ok 10101 195: ok 10102 195: ok 10103 195: ok 10104 195: ok 10105 195: ok 10106 195: ok 10107 195: ok 10108 195: ok 10109 195: ok 10110 195: ok 10111 195: ok 10112 195: ok 10113 195: ok 10114 195: ok 10115 195: ok 10116 195: ok 10117 195: ok 10118 195: ok 10119 195: ok 10120 195: ok 10121 195: ok 10122 195: ok 10123 195: ok 10124 195: ok 10125 195: ok 10126 195: ok 10127 195: ok 10128 195: ok 10129 195: ok 10130 195: ok 10131 195: ok 10132 195: ok 10133 195: ok 10134 195: ok 10135 195: ok 10136 195: ok 10137 195: ok 10138 195: ok 10139 195: ok 10140 195: ok 10141 195: ok 10142 195: ok 10143 195: ok 10144 195: ok 10145 195: ok 10146 195: ok 10147 195: ok 10148 195: ok 10149 195: ok 10150 195: ok 10151 195: ok 10152 195: ok 10153 195: ok 10154 195: ok 10155 195: ok 10156 195: ok 10157 195: ok 10158 195: ok 10159 195: ok 10160 195: ok 10161 195: ok 10162 195: ok 10163 195: ok 10164 195: ok 10165 195: ok 10166 195: ok 10167 195: ok 10168 195: ok 10169 195: ok 10170 195: ok 10171 195: ok 10172 195: ok 10173 195: ok 10174 195: ok 10175 195: ok 10176 195: ok 10177 195: ok 10178 195: ok 10179 195: ok 10180 195: ok 10181 195: ok 10182 195: ok 10183 195: ok 10184 195: ok 10185 195: ok 10186 195: ok 10187 195: ok 10188 195: ok 10189 195: ok 10190 195: ok 10191 195: ok 10192 195: ok 10193 195: ok 10194 195: ok 10195 195: ok 10196 195: ok 10197 195: ok 10198 195: ok 10199 195: ok 10200 195: ok 10201 195: ok 10202 195: ok 10203 195: ok 10204 195: ok 10205 195: ok 10206 195: ok 10207 195: ok 10208 195: ok 10209 195: ok 10210 195: ok 10211 195: ok 10212 195: ok 10213 195: ok 10214 195: ok 10215 195: ok 10216 195: ok 10217 195: ok 10218 195: ok 10219 195: ok 10220 195: ok 10221 195: ok 10222 195: ok 10223 195: ok 10224 195: ok 10225 195: ok 10226 195: ok 10227 195: ok 10228 195: ok 10229 195: ok 10230 195: ok 10231 195: ok 10232 195: ok 10233 195: ok 10234 195: ok 10235 195: ok 10236 195: ok 10237 195: ok 10238 195: ok 10239 195: ok 10240 195: ok 10241 195: ok 10242 195: ok 10243 195: ok 10244 195: ok 10245 195: ok 10246 195: ok 10247 195: ok 10248 195: ok 10249 195: ok 10250 195: ok 10251 195: ok 10252 195: ok 10253 195: ok 10254 195: ok 10255 195: ok 10256 195: ok 10257 195: ok 10258 195: ok 10259 195: ok 10260 195: ok 10261 195: ok 10262 195: ok 10263 195: ok 10264 195: ok 10265 195: ok 10266 195: ok 10267 195: ok 10268 195: ok 10269 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195: ok 10912 195: ok 10913 195: ok 10914 195: ok 10915 195: ok 10916 195: ok 10917 195: ok 10918 195: ok 10919 195: ok 10920 195: ok 10921 195: ok 10922 195: ok 10923 195: ok 10924 195: ok 10925 195: ok 10926 195: ok 10927 195: ok 10928 195: ok 10929 195: ok 10930 195: ok 10931 195: ok 10932 195: ok 10933 195: ok 10934 195: ok 10935 195: ok 10936 195: ok 10937 195: ok 10938 195: ok 10939 195: ok 10940 195: ok 10941 195: ok 10942 195: ok 10943 195: ok 10944 195: ok 10945 195: ok 10946 195: ok 10947 195: ok 10948 195: ok 10949 195: ok 10950 195: ok 10951 195: ok 10952 195: ok 10953 195: ok 10954 195: ok 10955 195: ok 10956 195: ok 10957 195: ok 10958 195: ok 10959 195: ok 10960 195: ok 10961 195: ok 10962 195: ok 10963 195: ok 10964 195: ok 10965 195: ok 10966 195: ok 10967 195: ok 10968 195: ok 10969 195: ok 10970 195: ok 10971 195: ok 10972 195: ok 10973 195: ok 10974 195: ok 10975 195: ok 10976 195: ok 10977 195: ok 10978 195: ok 10979 195: ok 10980 195: ok 10981 195: ok 10982 195: ok 10983 195: ok 10984 195: ok 10985 195: ok 10986 195: ok 10987 195: ok 10988 195: ok 10989 195: ok 10990 195: ok 10991 195: ok 10992 195: ok 10993 195: ok 10994 195: ok 10995 195: ok 10996 195: ok 10997 195: ok 10998 195: ok 10999 195: ok 11000 195: ok 11001 195: ok 11002 195: ok 11003 195: ok 11004 195: ok 11005 195: ok 11006 195: ok 11007 195: ok 11008 195: ok 11009 195: ok 11010 195: ok 11011 195: ok 11012 195: ok 11013 195: ok 11014 195: ok 11015 195: ok 11016 195: ok 11017 195: ok 11018 195: ok 11019 195: ok 11020 195: ok 11021 195: ok 11022 195: ok 11023 195: ok 11024 195: ok 11025 195: ok 11026 195: ok 11027 195: ok 11028 195: ok 11029 195: ok 11030 195: ok 11031 195: ok 11032 195: ok 11033 195: ok 11034 195: ok 11035 195: ok 11036 195: ok 11037 195: ok 11038 195: ok 11039 195: ok 11040 195: ok 11041 195: ok 11042 195: ok 11043 195: ok 11044 195: ok 11045 195: ok 11046 195: ok 11047 195: ok 11048 195: ok 11049 195: ok 11050 195: ok 11051 195: ok 11052 195: ok 11053 195: ok 11054 195: ok 11055 195: ok 11056 195: ok 11057 195: ok 11058 195: ok 11059 195: ok 11060 195: ok 11061 195: ok 11062 195: ok 11063 195: ok 11064 195: ok 11065 195: ok 11066 195: ok 11067 195: ok 11068 195: ok 11069 195: ok 11070 195: ok 11071 195: ok 11072 195: ok 11073 195: ok 11074 195: ok 11075 195: ok 11076 195: ok 11077 195: ok 11078 195: ok 11079 195: ok 11080 195: ok 11081 195: ok 11082 195: ok 11083 195: ok 11084 195: ok 11085 195: ok 11086 195: ok 11087 195: ok 11088 195: ok 11089 195: ok 11090 195: ok 11091 195: ok 11092 195: ok 11093 195: ok 11094 195: ok 11095 195: ok 11096 195: ok 11097 195: ok 11098 195: ok 11099 195: ok 11100 195: ok 11101 195: ok 11102 195: ok 11103 195: ok 11104 195: ok 11105 195: ok 11106 195: ok 11107 195: ok 11108 195: ok 11109 195: ok 11110 195: ok 11111 195: ok 11112 195: ok 11113 195: ok 11114 195: ok 11115 195: ok 11116 195: ok 11117 195: ok 11118 195: ok 11119 195: ok 11120 195: ok 11121 195: ok 11122 195: ok 11123 195: ok 11124 195: ok 11125 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ok 11197 195: ok 11198 195: ok 11199 195: ok 11200 195: ok 11201 195: ok 11202 195: ok 11203 195: ok 11204 195: ok 11205 195: ok 11206 195: ok 11207 195: ok 11208 195: ok 11209 195: ok 11210 195: ok 11211 195: ok 11212 195: ok 11213 195: ok 11214 195: ok 11215 195: ok 11216 195: ok 11217 195: ok 11218 195: ok 11219 195: ok 11220 195: ok 11221 195: ok 11222 195: ok 11223 195: ok 11224 195: ok 11225 195: ok 11226 195: ok 11227 195: ok 11228 195: ok 11229 195: ok 11230 195: ok 11231 195: ok 11232 195: ok 11233 195: ok 11234 195: ok 11235 195: ok 11236 195: ok 11237 195: ok 11238 195: ok 11239 195: ok 11240 195: ok 11241 195: ok 11242 195: ok 11243 195: ok 11244 195: ok 11245 195: ok 11246 195: ok 11247 195: ok 11248 195: ok 11249 195: ok 11250 195: ok 11251 195: ok 11252 195: ok 11253 195: ok 11254 195: ok 11255 195: ok 11256 195: ok 11257 195: ok 11258 195: ok 11259 195: ok 11260 195: ok 11261 195: ok 11262 195: ok 11263 195: ok 11264 195: ok 11265 195: ok 11266 195: ok 11267 195: ok 11268 195: ok 11269 195: ok 11270 195: ok 11271 195: ok 11272 195: ok 11273 195: ok 11274 195: ok 11275 195: ok 11276 195: ok 11277 195: ok 11278 195: ok 11279 195: ok 11280 195: ok 11281 195: ok 11282 195: ok 11283 195: ok 11284 195: ok 11285 195: ok 11286 195: ok 11287 195: ok 11288 195: ok 11289 195: ok 11290 195: ok 11291 195: ok 11292 195: ok 11293 195: ok 11294 195: ok 11295 195: ok 11296 195: ok 11297 195: ok 11298 195: ok 11299 195: ok 11300 195: ok 11301 195: ok 11302 195: ok 11303 195: ok 11304 195: ok 11305 195: ok 11306 195: ok 11307 195: ok 11308 195: ok 11309 195: ok 11310 195: ok 11311 195: ok 11312 195: ok 11313 195: ok 11314 195: ok 11315 195: ok 11316 195: ok 11317 195: ok 11318 195: ok 11319 195: ok 11320 195: ok 11321 195: ok 11322 195: ok 11323 195: ok 11324 195: ok 11325 195: ok 11326 195: ok 11327 195: ok 11328 195: ok 11329 195: ok 11330 195: ok 11331 195: ok 11332 195: ok 11333 195: ok 11334 195: ok 11335 195: ok 11336 195: ok 11337 195: ok 11338 195: ok 11339 195: ok 11340 195: ok 11341 195: ok 11342 195: ok 11343 195: ok 11344 195: ok 11345 195: ok 11346 195: ok 11347 195: ok 11348 195: ok 11349 195: ok 11350 195: ok 11351 195: ok 11352 195: ok 11353 195: ok 11354 195: ok 11355 195: ok 11356 195: ok 11357 195: ok 11358 195: ok 11359 195: ok 11360 195: ok 11361 195: ok 11362 195: ok 11363 195: ok 11364 195: ok 11365 195: ok 11366 195: ok 11367 195: ok 11368 195: ok 11369 195: ok 11370 195: ok 11371 195: ok 11372 195: ok 11373 195: ok 11374 195: ok 11375 195: ok 11376 195: ok 11377 195: ok 11378 195: ok 11379 195: ok 11380 195: ok 11381 195: ok 11382 195: ok 11383 195: ok 11384 195: ok 11385 195: ok 11386 195: ok 11387 195: ok 11388 195: ok 11389 195: ok 11390 195: ok 11391 195: ok 11392 195: ok 11393 195: ok 11394 195: ok 11395 195: ok 11396 195: ok 11397 195: ok 11398 195: ok 11399 195: ok 11400 195: ok 11401 195: ok 11402 195: ok 11403 195: ok 11404 195: ok 11405 195: ok 11406 195: ok 11407 195: ok 11408 195: ok 11409 195: ok 11410 195: ok 11411 195: ok 11412 195: ok 11413 195: ok 11414 195: ok 11415 195: ok 11416 195: ok 11417 195: ok 11418 195: ok 11419 195: ok 11420 195: ok 11421 195: ok 11422 195: ok 11423 195: ok 11424 195: ok 11425 195: ok 11426 195: ok 11427 195: ok 11428 195: ok 11429 195: ok 11430 195: ok 11431 195: ok 11432 195: ok 11433 195: ok 11434 195: ok 11435 195: ok 11436 195: ok 11437 195: ok 11438 195: ok 11439 195: ok 11440 195: ok 11441 195: ok 11442 195: ok 11443 195: ok 11444 195: ok 11445 195: ok 11446 195: ok 11447 195: ok 11448 195: ok 11449 195: ok 11450 195: ok 11451 195: ok 11452 195: ok 11453 195: ok 11454 195: ok 11455 195: ok 11456 195: ok 11457 195: ok 11458 195: ok 11459 195: ok 11460 195: ok 11461 195: ok 11462 195: ok 11463 195: ok 11464 195: ok 11465 195: ok 11466 195: ok 11467 195: ok 11468 195: ok 11469 195: ok 11470 195: ok 11471 195: ok 11472 195: ok 11473 195: ok 11474 195: ok 11475 195: ok 11476 195: ok 11477 195: ok 11478 195: ok 11479 195: ok 11480 195: ok 11481 195: ok 11482 195: ok 11483 195: ok 11484 195: ok 11485 195: ok 11486 195: ok 11487 195: ok 11488 195: ok 11489 195: ok 11490 195: ok 11491 195: ok 11492 195: ok 11493 195: ok 11494 195: ok 11495 195: ok 11496 195: ok 11497 195: ok 11498 195: ok 11499 195: ok 11500 195: ok 11501 195: ok 11502 195: ok 11503 195: ok 11504 195: ok 11505 195: ok 11506 195: ok 11507 195: ok 11508 195: ok 11509 195: ok 11510 195: ok 11511 195: ok 11512 195: ok 11513 195: ok 11514 195: ok 11515 195: ok 11516 195: ok 11517 195: ok 11518 195: ok 11519 195: ok 11520 195: ok 11521 195: ok 11522 195: ok 11523 195: ok 11524 195: ok 11525 195: ok 11526 195: ok 11527 195: ok 11528 195: ok 11529 195: ok 11530 195: ok 11531 195: ok 11532 195: ok 11533 195: ok 11534 195: ok 11535 195: ok 11536 195: ok 11537 195: ok 11538 195: ok 11539 195: ok 11540 195: ok 11541 195: ok 11542 195: ok 11543 195: ok 11544 195: ok 11545 195: ok 11546 195: ok 11547 195: ok 11548 195: ok 11549 195: ok 11550 195: ok 11551 195: ok 11552 195: ok 11553 195: ok 11554 195: ok 11555 195: ok 11556 195: ok 11557 195: ok 11558 195: ok 11559 195: ok 11560 195: ok 11561 195: ok 11562 195: ok 11563 195: ok 11564 195: ok 11565 195: ok 11566 195: ok 11567 195: ok 11568 195: ok 11569 195: ok 11570 195: ok 11571 195: ok 11572 195: ok 11573 195: ok 11574 195: ok 11575 195: ok 11576 195: ok 11577 195: ok 11578 195: ok 11579 195: ok 11580 195: ok 11581 195: ok 11582 195: ok 11583 195: ok 11584 195: ok 11585 195: ok 11586 195: ok 11587 195: ok 11588 195: ok 11589 195: ok 11590 195: ok 11591 195: ok 11592 195: ok 11593 195: ok 11594 195: ok 11595 195: ok 11596 195: ok 11597 195: ok 11598 195: ok 11599 195: ok 11600 195: ok 11601 195: ok 11602 195: ok 11603 195: ok 11604 195: ok 11605 195: ok 11606 195: ok 11607 195: ok 11608 195: ok 11609 195: ok 11610 195: ok 11611 195: ok 11612 195: ok 11613 195: ok 11614 195: ok 11615 195: ok 11616 195: ok 11617 195: ok 11618 195: ok 11619 195: ok 11620 195: ok 11621 195: ok 11622 195: ok 11623 195: ok 11624 195: ok 11625 195: ok 11626 195: ok 11627 195: ok 11628 195: ok 11629 195: ok 11630 195: ok 11631 195: ok 11632 195: ok 11633 195: ok 11634 195: ok 11635 195: ok 11636 195: ok 11637 195: ok 11638 195: ok 11639 195: ok 11640 195: ok 11641 195: ok 11642 195: ok 11643 195: ok 11644 195: ok 11645 195: ok 11646 195: ok 11647 195: ok 11648 195: ok 11649 195: ok 11650 195: ok 11651 195: ok 11652 195: ok 11653 195: ok 11654 195: ok 11655 195: ok 11656 195: ok 11657 195: ok 11658 195: ok 11659 195: ok 11660 195: ok 11661 195: ok 11662 195: ok 11663 195: ok 11664 195: ok 11665 195: ok 11666 195: ok 11667 195: ok 11668 195: ok 11669 195: ok 11670 195: ok 11671 195: ok 11672 195: ok 11673 195: ok 11674 195: ok 11675 195: ok 11676 195: ok 11677 195: ok 11678 195: ok 11679 195: ok 11680 195: ok 11681 195: ok 11682 195: ok 11683 195: ok 11684 195: ok 11685 195: ok 11686 195: ok 11687 195: ok 11688 195: ok 11689 195: ok 11690 195: ok 11691 195: ok 11692 195: ok 11693 195: ok 11694 195: ok 11695 195: ok 11696 195: ok 11697 195: ok 11698 195: ok 11699 195: ok 11700 195: ok 11701 195: ok 11702 195: ok 11703 195: ok 11704 195: ok 11705 195: ok 11706 195: ok 11707 195: ok 11708 195: ok 11709 195: ok 11710 195: ok 11711 195: ok 11712 195: ok 11713 195: ok 11714 195: ok 11715 195: ok 11716 195: ok 11717 195: ok 11718 195: ok 11719 195: ok 11720 195: ok 11721 195: ok 11722 195: ok 11723 195: ok 11724 195: ok 11725 195: ok 11726 195: ok 11727 195: ok 11728 195: ok 11729 195: ok 11730 195: ok 11731 195: ok 11732 195: ok 11733 195: ok 11734 195: ok 11735 195: ok 11736 195: ok 11737 195: ok 11738 195: ok 11739 195: ok 11740 195: ok 11741 195: ok 11742 195: ok 11743 195: ok 11744 195: ok 11745 195: ok 11746 195: ok 11747 195: ok 11748 195: ok 11749 195: ok 11750 195: ok 11751 195: ok 11752 195: ok 11753 195: ok 11754 195: ok 11755 195: ok 11756 195: ok 11757 195: ok 11758 195: ok 11759 195: ok 11760 195: ok 11761 195: ok 11762 195: ok 11763 195: ok 11764 195: ok 11765 195: ok 11766 195: ok 11767 195: ok 11768 195: ok 11769 195: ok 11770 195: ok 11771 195: ok 11772 195: ok 11773 195: ok 11774 195: ok 11775 195: ok 11776 195: ok 11777 195: ok 11778 195: ok 11779 195: ok 11780 195: ok 11781 195: ok 11782 195: ok 11783 195: ok 11784 195: ok 11785 195: ok 11786 195: ok 11787 195: ok 11788 195: ok 11789 195: ok 11790 195: ok 11791 195: ok 11792 195: ok 11793 195: ok 11794 195: ok 11795 195: ok 11796 195: ok 11797 195: ok 11798 195: ok 11799 195: ok 11800 195: ok 11801 195: ok 11802 195: ok 11803 195: ok 11804 195: ok 11805 195: ok 11806 195: ok 11807 195: ok 11808 195: ok 11809 195: ok 11810 195: ok 11811 195: ok 11812 195: ok 11813 195: ok 11814 195: ok 11815 195: ok 11816 195: ok 11817 195: ok 11818 195: ok 11819 195: ok 11820 195: ok 11821 195: ok 11822 195: ok 11823 195: ok 11824 195: ok 11825 195: ok 11826 195: ok 11827 195: ok 11828 195: ok 11829 195: ok 11830 195: ok 11831 195: ok 11832 195: ok 11833 195: ok 11834 195: ok 11835 195: ok 11836 195: ok 11837 195: ok 11838 195: ok 11839 195: ok 11840 195: ok 11841 195: ok 11842 195: ok 11843 195: ok 11844 195: ok 11845 195: ok 11846 195: ok 11847 195: ok 11848 195: ok 11849 195: ok 11850 195: ok 11851 195: ok 11852 195: ok 11853 195: ok 11854 195: ok 11855 195: ok 11856 195: ok 11857 195: ok 11858 195: ok 11859 195: ok 11860 195: ok 11861 195: ok 11862 195: ok 11863 195: ok 11864 195: ok 11865 195: ok 11866 195: ok 11867 195: ok 11868 195: ok 11869 195: ok 11870 195: ok 11871 195: ok 11872 195: ok 11873 195: ok 11874 195: ok 11875 195: ok 11876 195: ok 11877 195: ok 11878 195: ok 11879 195: ok 11880 195: ok 11881 195: ok 11882 195: ok 11883 195: ok 11884 195: ok 11885 195: ok 11886 195: ok 11887 195: ok 11888 195: ok 11889 195: ok 11890 195: ok 11891 195: ok 11892 195: ok 11893 195: ok 11894 195: ok 11895 195: ok 11896 195: ok 11897 195: ok 11898 195: ok 11899 195: ok 11900 195: ok 11901 195: ok 11902 195: ok 11903 195: ok 11904 195: ok 11905 195: ok 11906 195: ok 11907 195: ok 11908 195: ok 11909 195: ok 11910 195: ok 11911 195: ok 11912 195: ok 11913 195: ok 11914 195: ok 11915 195: ok 11916 195: ok 11917 195: ok 11918 195: ok 11919 195: ok 11920 195: ok 11921 195: ok 11922 195: ok 11923 195: ok 11924 195: ok 11925 195: ok 11926 195: ok 11927 195: ok 11928 195: ok 11929 195: ok 11930 195: ok 11931 195: ok 11932 195: ok 11933 195: ok 11934 195: ok 11935 195: ok 11936 195: ok 11937 195: ok 11938 195: ok 11939 195: ok 11940 195: ok 11941 195: ok 11942 195: ok 11943 195: ok 11944 195: ok 11945 195: ok 11946 195: ok 11947 195: ok 11948 195: ok 11949 195: ok 11950 195: ok 11951 195: ok 11952 195: ok 11953 195: ok 11954 195: ok 11955 195: ok 11956 195: ok 11957 195: ok 11958 195: ok 11959 195: ok 11960 195: ok 11961 195: ok 11962 195: ok 11963 195: ok 11964 195: ok 11965 195: ok 11966 195: ok 11967 195: ok 11968 195: ok 11969 195: ok 11970 195: ok 11971 195: ok 11972 195: ok 11973 195: ok 11974 195: ok 11975 195: ok 11976 195: ok 11977 195: ok 11978 195: ok 11979 195: ok 11980 195: ok 11981 195: ok 11982 195: ok 11983 195: ok 11984 195: ok 11985 195: ok 11986 195: ok 11987 195: ok 11988 195: ok 11989 195: ok 11990 195: ok 11991 195: ok 11992 195: ok 11993 195: ok 11994 195: ok 11995 195: ok 11996 195: ok 11997 195: ok 11998 195: ok 11999 195: ok 12000 195: ok 12001 195: ok 12002 195: ok 12003 195: ok 12004 195: ok 12005 195: ok 12006 195: ok 12007 195: ok 12008 195: ok 12009 195: ok 12010 195: ok 12011 195: ok 12012 195: ok 12013 195: ok 12014 195: ok 12015 195: ok 12016 195: ok 12017 195: ok 12018 195: ok 12019 195: ok 12020 195: ok 12021 195: ok 12022 195: ok 12023 195: ok 12024 195: ok 12025 195: ok 12026 195: ok 12027 195: ok 12028 195: ok 12029 195: ok 12030 195: ok 12031 195: ok 12032 195: ok 12033 195: ok 12034 195: ok 12035 195: ok 12036 195: ok 12037 195: ok 12038 195: ok 12039 195: ok 12040 195: ok 12041 195: ok 12042 195: ok 12043 195: ok 12044 195: ok 12045 195: ok 12046 195: ok 12047 195: ok 12048 195: ok 12049 195: ok 12050 195: ok 12051 195: ok 12052 195: ok 12053 195: ok 12054 195: ok 12055 195: ok 12056 195: ok 12057 195: ok 12058 195: ok 12059 195: ok 12060 195: ok 12061 195: ok 12062 195: ok 12063 195: ok 12064 195: ok 12065 195: ok 12066 195: ok 12067 195: ok 12068 195: ok 12069 195: ok 12070 195: ok 12071 195: ok 12072 195: ok 12073 195: ok 12074 195: ok 12075 195: ok 12076 195: ok 12077 195: ok 12078 195: ok 12079 195: ok 12080 195: ok 12081 195: ok 12082 195: ok 12083 195: ok 12084 195: ok 12085 195: ok 12086 195: ok 12087 195: ok 12088 195: ok 12089 195: ok 12090 195: ok 12091 195: ok 12092 195: ok 12093 195: ok 12094 195: ok 12095 195: ok 12096 195: ok 12097 195: ok 12098 195: ok 12099 195: ok 12100 195: ok 12101 195: ok 12102 195: ok 12103 195: ok 12104 195: ok 12105 195: ok 12106 195: ok 12107 195: ok 12108 195: ok 12109 195: ok 12110 195: ok 12111 195: ok 12112 195: ok 12113 195: ok 12114 195: ok 12115 195: ok 12116 195: ok 12117 195: ok 12118 195: ok 12119 195: ok 12120 195: ok 12121 195: ok 12122 195: ok 12123 195: ok 12124 195: ok 12125 195: ok 12126 195: ok 12127 195: ok 12128 195: ok 12129 195: ok 12130 195: ok 12131 195: ok 12132 195: ok 12133 195: ok 12134 195: ok 12135 195: ok 12136 195: ok 12137 195: ok 12138 195: ok 12139 195: ok 12140 195: ok 12141 195: ok 12142 195: ok 12143 195: ok 12144 195: ok 12145 195: ok 12146 195: ok 12147 195: ok 12148 195: ok 12149 195: ok 12150 195: ok 12151 195: ok 12152 195: ok 12153 195: ok 12154 195: ok 12155 195: ok 12156 195: ok 12157 195: ok 12158 195: ok 12159 195: ok 12160 195: ok 12161 195: ok 12162 195: ok 12163 195: ok 12164 195: ok 12165 195: ok 12166 195: ok 12167 195: ok 12168 195: ok 12169 195: ok 12170 195: ok 12171 195: ok 12172 195: ok 12173 195: ok 12174 195: ok 12175 195: ok 12176 195: ok 12177 195: ok 12178 195: ok 12179 195: ok 12180 195: ok 12181 195: ok 12182 195: ok 12183 195: ok 12184 195: ok 12185 195: ok 12186 195: ok 12187 195: ok 12188 195: ok 12189 195: ok 12190 195: ok 12191 195: ok 12192 195: ok 12193 195: ok 12194 195: ok 12195 195: ok 12196 195: ok 12197 195: ok 12198 195: ok 12199 195: ok 12200 195: ok 12201 195: ok 12202 195: ok 12203 195: ok 12204 195: ok 12205 195: ok 12206 195: ok 12207 195: ok 12208 195: ok 12209 195: ok 12210 195: ok 12211 195: ok 12212 195: ok 12213 195: ok 12214 195: ok 12215 195: ok 12216 195: ok 12217 195: ok 12218 195: ok 12219 195: ok 12220 195: ok 12221 195: ok 12222 195: ok 12223 195: ok 12224 195: ok 12225 195: ok 12226 195: ok 12227 195: ok 12228 195: ok 12229 195: ok 12230 195: ok 12231 195: ok 12232 195: ok 12233 195: ok 12234 195: ok 12235 195: ok 12236 195: ok 12237 195: ok 12238 195: ok 12239 195: ok 12240 195: ok 12241 195: ok 12242 195: ok 12243 195: ok 12244 195: ok 12245 195: ok 12246 195: ok 12247 195: ok 12248 195: ok 12249 195: ok 12250 195: ok 12251 195: ok 12252 195: ok 12253 195: ok 12254 195: ok 12255 195: ok 12256 195: ok 12257 195: ok 12258 195: ok 12259 195: ok 12260 195: ok 12261 195: ok 12262 195: ok 12263 195: ok 12264 195: ok 12265 195: ok 12266 195: ok 12267 195: ok 12268 195: ok 12269 195: ok 12270 195: ok 12271 195: ok 12272 195: ok 12273 195: ok 12274 195: ok 12275 195: ok 12276 195: ok 12277 195: ok 12278 195: ok 12279 195: ok 12280 195: ok 12281 195: ok 12282 195: ok 12283 195: ok 12284 195: ok 12285 195: ok 12286 195: ok 12287 195: ok 12288 195: ok 12289 195: ok 12290 195: ok 12291 195: ok 12292 195: ok 12293 195: ok 12294 195: ok 12295 195: ok 12296 195: ok 12297 195: ok 12298 195: ok 12299 195: ok 12300 195: ok 12301 195: ok 12302 195: ok 12303 195: ok 12304 195: ok 12305 195: ok 12306 195: ok 12307 195: ok 12308 195: ok 12309 195: ok 12310 195: ok 12311 195: ok 12312 195: ok 12313 195: ok 12314 195: ok 12315 195: ok 12316 195: ok 12317 195: ok 12318 195: ok 12319 195: ok 12320 195: ok 12321 195: ok 12322 195: ok 12323 195: ok 12324 195: ok 12325 195: ok 12326 195: ok 12327 195: ok 12328 195: ok 12329 195: ok 12330 195: ok 12331 195: ok 12332 195: ok 12333 195: ok 12334 195: ok 12335 195: ok 12336 195: ok 12337 195: ok 12338 195: ok 12339 195: ok 12340 195: ok 12341 195: ok 12342 195: ok 12343 195: ok 12344 195: ok 12345 195: ok 12346 195: ok 12347 195: ok 12348 195: ok 12349 195: ok 12350 195: ok 12351 195: ok 12352 195: ok 12353 195: ok 12354 195: ok 12355 195: ok 12356 195: ok 12357 195: ok 12358 195: ok 12359 195: ok 12360 195: ok 12361 195: ok 12362 195: ok 12363 195: ok 12364 195: ok 12365 195: ok 12366 195: ok 12367 195: ok 12368 195: ok 12369 195: ok 12370 195: ok 12371 195: ok 12372 195: ok 12373 195: ok 12374 195: ok 12375 195: ok 12376 195: ok 12377 195: ok 12378 195: ok 12379 195: ok 12380 195: ok 12381 195: ok 12382 195: ok 12383 195: ok 12384 195: ok 12385 195: ok 12386 195: ok 12387 195: ok 12388 195: ok 12389 195: ok 12390 195: ok 12391 195: ok 12392 195: ok 12393 195: ok 12394 195: ok 12395 195: ok 12396 195: ok 12397 195: ok 12398 195: ok 12399 195: ok 12400 195: ok 12401 195: ok 12402 195: ok 12403 195: ok 12404 195: ok 12405 195: ok 12406 195: ok 12407 195: ok 12408 195: ok 12409 195: ok 12410 195: ok 12411 195: ok 12412 195: ok 12413 195: ok 12414 195: ok 12415 195: ok 12416 195: ok 12417 195: ok 12418 195: ok 12419 195: ok 12420 195: ok 12421 195: ok 12422 195: ok 12423 195: ok 12424 195: ok 12425 195: ok 12426 195: ok 12427 195: ok 12428 195: ok 12429 195: ok 12430 195: ok 12431 195: ok 12432 195: ok 12433 195: ok 12434 195: ok 12435 195: ok 12436 195: ok 12437 195: ok 12438 195: ok 12439 195: ok 12440 195: ok 12441 195: ok 12442 195: ok 12443 195: ok 12444 195: ok 12445 195: ok 12446 195: ok 12447 195: ok 12448 195: ok 12449 195: ok 12450 195: ok 12451 195: ok 12452 195: ok 12453 195: ok 12454 195: ok 12455 195: ok 12456 195: ok 12457 195: ok 12458 195: ok 12459 195: ok 12460 195: ok 12461 195: ok 12462 195: ok 12463 195: ok 12464 195: ok 12465 195: ok 12466 195: ok 12467 195: ok 12468 195: ok 12469 195: ok 12470 195: ok 12471 195: ok 12472 195: ok 12473 195: ok 12474 195: ok 12475 195: ok 12476 195: ok 12477 195: ok 12478 195: ok 12479 195: ok 12480 195: ok 12481 195: ok 12482 195: ok 12483 195: ok 12484 195: ok 12485 195: ok 12486 195: ok 12487 195: ok 12488 195: ok 12489 195: ok 12490 195: ok 12491 195: ok 12492 195: ok 12493 195: ok 12494 195: ok 12495 195: ok 12496 195: ok 12497 195: ok 12498 195: ok 12499 195: ok 12500 195: ok 12501 195: ok 12502 195: ok 12503 195: ok 12504 195: ok 12505 195: ok 12506 195: ok 12507 195: ok 12508 195: ok 12509 195: ok 12510 195: ok 12511 195: ok 12512 195: ok 12513 195: ok 12514 195: ok 12515 195: ok 12516 195: ok 12517 195: ok 12518 195: ok 12519 195: ok 12520 195: ok 12521 195: ok 12522 195: ok 12523 195: ok 12524 195: ok 12525 195: ok 12526 195: ok 12527 195: ok 12528 195: ok 12529 195: ok 12530 195: ok 12531 195: ok 12532 195: ok 12533 195: ok 12534 195: ok 12535 195: ok 12536 195: ok 12537 195: ok 12538 195: ok 12539 195: ok 12540 195: ok 12541 195: ok 12542 195: ok 12543 195: ok 12544 195: ok 12545 195: ok 12546 195: ok 12547 195: ok 12548 195: ok 12549 195: ok 12550 195: ok 12551 195: ok 12552 195: ok 12553 195: ok 12554 195: ok 12555 195: ok 12556 195: ok 12557 195: ok 12558 195: ok 12559 195: ok 12560 195: ok 12561 195: ok 12562 195: ok 12563 195: ok 12564 195: ok 12565 195: ok 12566 195: ok 12567 195: ok 12568 195: ok 12569 195: ok 12570 195: ok 12571 195: ok 12572 195: ok 12573 195: ok 12574 195: ok 12575 195: ok 12576 195: ok 12577 195: ok 12578 195: ok 12579 195: ok 12580 195: ok 12581 195: ok 12582 195: ok 12583 195: ok 12584 195: ok 12585 195: ok 12586 195: ok 12587 195: ok 12588 195: ok 12589 195: ok 12590 195: ok 12591 195: ok 12592 195: ok 12593 195: ok 12594 195: ok 12595 195: ok 12596 195: ok 12597 195: ok 12598 195: ok 12599 195: ok 12600 195: ok 12601 195: ok 12602 195: ok 12603 195: ok 12604 195: ok 12605 195: ok 12606 195: ok 12607 195: ok 12608 195: ok 12609 195: ok 12610 195: ok 12611 195: ok 12612 195: ok 12613 195: ok 12614 195: ok 12615 195: ok 12616 195: ok 12617 195: ok 12618 195: ok 12619 195: ok 12620 195: ok 12621 195: ok 12622 195: ok 12623 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ok 12695 195: ok 12696 195: ok 12697 195: ok 12698 195: ok 12699 195: ok 12700 195: ok 12701 195: ok 12702 195: ok 12703 195: ok 12704 195: ok 12705 195: ok 12706 195: ok 12707 195: ok 12708 195: ok 12709 195: ok 12710 195: ok 12711 195: ok 12712 195: ok 12713 195: ok 12714 195: ok 12715 195: ok 12716 195: ok 12717 195: ok 12718 195: ok 12719 195: ok 12720 195: ok 12721 195: ok 12722 195: ok 12723 195: ok 12724 195: ok 12725 195: ok 12726 195: ok 12727 195: ok 12728 195: ok 12729 195: ok 12730 195: ok 12731 195: ok 12732 195: ok 12733 195: ok 12734 195: ok 12735 195: ok 12736 195: ok 12737 195: ok 12738 195: ok 12739 195: ok 12740 195: ok 12741 195: ok 12742 195: ok 12743 195: ok 12744 195: ok 12745 195: ok 12746 195: ok 12747 195: ok 12748 195: ok 12749 195: ok 12750 195: ok 12751 195: ok 12752 195: ok 12753 195: ok 12754 195: ok 12755 195: ok 12756 195: ok 12757 195: ok 12758 195: ok 12759 195: ok 12760 195: ok 12761 195: ok 12762 195: ok 12763 195: ok 12764 195: ok 12765 195: ok 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ok 12909 195: ok 12910 195: ok 12911 195: ok 12912 195: ok 12913 195: ok 12914 195: ok 12915 195: ok 12916 195: ok 12917 195: ok 12918 195: ok 12919 195: ok 12920 195: ok 12921 195: ok 12922 195: ok 12923 195: ok 12924 195: ok 12925 195: ok 12926 195: ok 12927 195: ok 12928 195: ok 12929 195: ok 12930 195: ok 12931 195: ok 12932 195: ok 12933 195: ok 12934 195: ok 12935 195: ok 12936 195: ok 12937 195: ok 12938 195: ok 12939 195: ok 12940 195: ok 12941 195: ok 12942 195: ok 12943 195: ok 12944 195: ok 12945 195: ok 12946 195: ok 12947 195: ok 12948 195: ok 12949 195: ok 12950 195: ok 12951 195: ok 12952 195: ok 12953 195: ok 12954 195: ok 12955 195: ok 12956 195: ok 12957 195: ok 12958 195: ok 12959 195: ok 12960 195: ok 12961 195: ok 12962 195: ok 12963 195: ok 12964 195: ok 12965 195: ok 12966 195: ok 12967 195: ok 12968 195: ok 12969 195: ok 12970 195: ok 12971 195: ok 12972 195: ok 12973 195: ok 12974 195: ok 12975 195: ok 12976 195: ok 12977 195: ok 12978 195: ok 12979 195: ok 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ok 13123 195: ok 13124 195: ok 13125 195: ok 13126 195: ok 13127 195: ok 13128 195: ok 13129 195: ok 13130 195: ok 13131 195: ok 13132 195: ok 13133 195: ok 13134 195: ok 13135 195: ok 13136 195: ok 13137 195: ok 13138 195: ok 13139 195: ok 13140 195: ok 13141 195: ok 13142 195: ok 13143 195: ok 13144 195: ok 13145 195: ok 13146 195: ok 13147 195: ok 13148 195: ok 13149 195: ok 13150 195: ok 13151 195: ok 13152 195: ok 13153 195: ok 13154 195: ok 13155 195: ok 13156 195: ok 13157 195: ok 13158 195: ok 13159 195: ok 13160 195: ok 13161 195: ok 13162 195: ok 13163 195: ok 13164 195: ok 13165 195: ok 13166 195: ok 13167 195: ok 13168 195: ok 13169 195: ok 13170 195: ok 13171 195: ok 13172 195: ok 13173 195: ok 13174 195: ok 13175 195: ok 13176 195: ok 13177 195: ok 13178 195: ok 13179 195: ok 13180 195: ok 13181 195: ok 13182 195: ok 13183 195: ok 13184 195: ok 13185 195: ok 13186 195: ok 13187 195: ok 13188 195: ok 13189 195: ok 13190 195: ok 13191 195: ok 13192 195: ok 13193 195: ok 13194 195: ok 13195 195: ok 13196 195: ok 13197 195: ok 13198 195: ok 13199 195: ok 13200 195: ok 13201 195: ok 13202 195: ok 13203 195: ok 13204 195: ok 13205 195: ok 13206 195: ok 13207 195: ok 13208 195: ok 13209 195: ok 13210 195: ok 13211 195: ok 13212 195: ok 13213 195: ok 13214 195: ok 13215 195: ok 13216 195: ok 13217 195: ok 13218 195: ok 13219 195: ok 13220 195: ok 13221 195: ok 13222 195: ok 13223 195: ok 13224 195: ok 13225 195: ok 13226 195: ok 13227 195: ok 13228 195: ok 13229 195: ok 13230 195: ok 13231 195: ok 13232 195: ok 13233 195: ok 13234 195: ok 13235 195: ok 13236 195: ok 13237 195: ok 13238 195: ok 13239 195: ok 13240 195: ok 13241 195: ok 13242 195: ok 13243 195: ok 13244 195: ok 13245 195: ok 13246 195: ok 13247 195: ok 13248 195: ok 13249 195: ok 13250 195: ok 13251 195: ok 13252 195: ok 13253 195: ok 13254 195: ok 13255 195: ok 13256 195: ok 13257 195: ok 13258 195: ok 13259 195: ok 13260 195: ok 13261 195: ok 13262 195: ok 13263 195: ok 13264 195: ok 13265 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13408 195: ok 13409 195: ok 13410 195: ok 13411 195: ok 13412 195: ok 13413 195: ok 13414 195: ok 13415 195: ok 13416 195: ok 13417 195: ok 13418 195: ok 13419 195: ok 13420 195: ok 13421 195: ok 13422 195: ok 13423 195: ok 13424 195: ok 13425 195: ok 13426 195: ok 13427 195: ok 13428 195: ok 13429 195: ok 13430 195: ok 13431 195: ok 13432 195: ok 13433 195: ok 13434 195: ok 13435 195: ok 13436 195: ok 13437 195: ok 13438 195: ok 13439 195: ok 13440 195: ok 13441 195: ok 13442 195: ok 13443 195: ok 13444 195: ok 13445 195: ok 13446 195: ok 13447 195: ok 13448 195: ok 13449 195: ok 13450 195: ok 13451 195: ok 13452 195: ok 13453 195: ok 13454 195: ok 13455 195: ok 13456 195: ok 13457 195: ok 13458 195: ok 13459 195: ok 13460 195: ok 13461 195: ok 13462 195: ok 13463 195: ok 13464 195: ok 13465 195: ok 13466 195: ok 13467 195: ok 13468 195: ok 13469 195: ok 13470 195: ok 13471 195: ok 13472 195: ok 13473 195: ok 13474 195: ok 13475 195: ok 13476 195: ok 13477 195: ok 13478 195: ok 13479 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ok 13551 195: ok 13552 195: ok 13553 195: ok 13554 195: ok 13555 195: ok 13556 195: ok 13557 195: ok 13558 195: ok 13559 195: ok 13560 195: ok 13561 195: ok 13562 195: ok 13563 195: ok 13564 195: ok 13565 195: ok 13566 195: ok 13567 195: ok 13568 195: ok 13569 195: ok 13570 195: ok 13571 195: ok 13572 195: ok 13573 195: ok 13574 195: ok 13575 195: ok 13576 195: ok 13577 195: ok 13578 195: ok 13579 195: ok 13580 195: ok 13581 195: ok 13582 195: ok 13583 195: ok 13584 195: ok 13585 195: ok 13586 195: ok 13587 195: ok 13588 195: ok 13589 195: ok 13590 195: ok 13591 195: ok 13592 195: ok 13593 195: ok 13594 195: ok 13595 195: ok 13596 195: ok 13597 195: ok 13598 195: ok 13599 195: ok 13600 195: ok 13601 195: ok 13602 195: ok 13603 195: ok 13604 195: ok 13605 195: ok 13606 195: ok 13607 195: ok 13608 195: ok 13609 195: ok 13610 195: ok 13611 195: ok 13612 195: ok 13613 195: ok 13614 195: ok 13615 195: ok 13616 195: ok 13617 195: ok 13618 195: ok 13619 195: ok 13620 195: ok 13621 195: ok 13622 195: ok 13623 195: ok 13624 195: ok 13625 195: ok 13626 195: ok 13627 195: ok 13628 195: ok 13629 195: ok 13630 195: ok 13631 195: ok 13632 195: ok 13633 195: ok 13634 195: ok 13635 195: ok 13636 195: ok 13637 195: ok 13638 195: ok 13639 195: ok 13640 195: ok 13641 195: ok 13642 195: ok 13643 195: ok 13644 195: ok 13645 195: ok 13646 195: ok 13647 195: ok 13648 195: ok 13649 195: ok 13650 195: ok 13651 195: ok 13652 195: ok 13653 195: ok 13654 195: ok 13655 195: ok 13656 195: ok 13657 195: ok 13658 195: ok 13659 195: ok 13660 195: ok 13661 195: ok 13662 195: ok 13663 195: ok 13664 195: ok 13665 195: ok 13666 195: ok 13667 195: ok 13668 195: ok 13669 195: ok 13670 195: ok 13671 195: ok 13672 195: ok 13673 195: ok 13674 195: ok 13675 195: ok 13676 195: ok 13677 195: ok 13678 195: ok 13679 195: ok 13680 195: ok 13681 195: ok 13682 195: ok 13683 195: ok 13684 195: ok 13685 195: ok 13686 195: ok 13687 195: ok 13688 195: ok 13689 195: ok 13690 195: ok 13691 195: ok 13692 195: ok 13693 195: ok 13694 195: ok 13695 195: ok 13696 195: ok 13697 195: ok 13698 195: ok 13699 195: ok 13700 195: ok 13701 195: ok 13702 195: ok 13703 195: ok 13704 195: ok 13705 195: ok 13706 195: ok 13707 195: ok 13708 195: ok 13709 195: ok 13710 195: ok 13711 195: ok 13712 195: ok 13713 195: ok 13714 195: ok 13715 195: ok 13716 195: ok 13717 195: ok 13718 195: ok 13719 195: ok 13720 195: ok 13721 195: ok 13722 195: ok 13723 195: ok 13724 195: ok 13725 195: ok 13726 195: ok 13727 195: ok 13728 195: ok 13729 195: ok 13730 195: ok 13731 195: ok 13732 195: ok 13733 195: ok 13734 195: ok 13735 195: ok 13736 195: ok 13737 195: ok 13738 195: ok 13739 195: ok 13740 195: ok 13741 195: ok 13742 195: ok 13743 195: ok 13744 195: ok 13745 195: ok 13746 195: ok 13747 195: ok 13748 195: ok 13749 195: ok 13750 195: ok 13751 195: ok 13752 195: ok 13753 195: ok 13754 195: ok 13755 195: ok 13756 195: ok 13757 195: ok 13758 195: ok 13759 195: ok 13760 195: ok 13761 195: ok 13762 195: ok 13763 195: ok 13764 195: ok 13765 195: ok 13766 195: ok 13767 195: ok 13768 195: ok 13769 195: ok 13770 195: ok 13771 195: ok 13772 195: ok 13773 195: ok 13774 195: ok 13775 195: ok 13776 195: ok 13777 195: ok 13778 195: ok 13779 195: ok 13780 195: ok 13781 195: ok 13782 195: ok 13783 195: ok 13784 195: ok 13785 195: ok 13786 195: ok 13787 195: ok 13788 195: ok 13789 195: ok 13790 195: ok 13791 195: ok 13792 195: ok 13793 195: ok 13794 195: ok 13795 195: ok 13796 195: ok 13797 195: ok 13798 195: ok 13799 195: ok 13800 195: ok 13801 195: ok 13802 195: ok 13803 195: ok 13804 195: ok 13805 195: ok 13806 195: ok 13807 195: ok 13808 195: ok 13809 195: ok 13810 195: ok 13811 195: ok 13812 195: ok 13813 195: ok 13814 195: ok 13815 195: ok 13816 195: ok 13817 195: ok 13818 195: ok 13819 195: ok 13820 195: ok 13821 195: ok 13822 195: ok 13823 195: ok 13824 195: ok 13825 195: ok 13826 195: ok 13827 195: ok 13828 195: ok 13829 195: ok 13830 195: ok 13831 195: ok 13832 195: ok 13833 195: ok 13834 195: ok 13835 195: ok 13836 195: ok 13837 195: ok 13838 195: ok 13839 195: ok 13840 195: ok 13841 195: ok 13842 195: ok 13843 195: ok 13844 195: ok 13845 195: ok 13846 195: ok 13847 195: ok 13848 195: ok 13849 195: ok 13850 195: ok 13851 195: ok 13852 195: ok 13853 195: ok 13854 195: ok 13855 195: ok 13856 195: ok 13857 195: ok 13858 195: ok 13859 195: ok 13860 195: ok 13861 195: ok 13862 195: ok 13863 195: ok 13864 195: ok 13865 195: ok 13866 195: ok 13867 195: ok 13868 195: ok 13869 195: ok 13870 195: ok 13871 195: ok 13872 195: ok 13873 195: ok 13874 195: ok 13875 195: ok 13876 195: ok 13877 195: ok 13878 195: ok 13879 195: ok 13880 195: ok 13881 195: ok 13882 195: ok 13883 195: ok 13884 195: ok 13885 195: ok 13886 195: ok 13887 195: ok 13888 195: ok 13889 195: ok 13890 195: ok 13891 195: ok 13892 195: ok 13893 195: ok 13894 195: ok 13895 195: ok 13896 195: ok 13897 195: ok 13898 195: ok 13899 195: ok 13900 195: ok 13901 195: ok 13902 195: ok 13903 195: ok 13904 195: ok 13905 195: ok 13906 195: ok 13907 195: ok 13908 195: ok 13909 195: ok 13910 195: ok 13911 195: ok 13912 195: ok 13913 195: ok 13914 195: ok 13915 195: ok 13916 195: ok 13917 195: ok 13918 195: ok 13919 195: ok 13920 195: ok 13921 195: ok 13922 195: ok 13923 195: ok 13924 195: ok 13925 195: ok 13926 195: ok 13927 195: ok 13928 195: ok 13929 195: ok 13930 195: ok 13931 195: ok 13932 195: ok 13933 195: ok 13934 195: ok 13935 195: ok 13936 195: ok 13937 195: ok 13938 195: ok 13939 195: ok 13940 195: ok 13941 195: ok 13942 195: ok 13943 195: ok 13944 195: ok 13945 195: ok 13946 195: ok 13947 195: ok 13948 195: ok 13949 195: ok 13950 195: ok 13951 195: ok 13952 195: ok 13953 195: ok 13954 195: ok 13955 195: ok 13956 195: ok 13957 195: ok 13958 195: ok 13959 195: ok 13960 195: ok 13961 195: ok 13962 195: ok 13963 195: ok 13964 195: ok 13965 195: ok 13966 195: ok 13967 195: ok 13968 195: ok 13969 195: ok 13970 195: ok 13971 195: ok 13972 195: ok 13973 195: ok 13974 195: ok 13975 195: ok 13976 195: ok 13977 195: ok 13978 195: ok 13979 195: ok 13980 195: ok 13981 195: ok 13982 195: ok 13983 195: ok 13984 195: ok 13985 195: ok 13986 195: ok 13987 195: ok 13988 195: ok 13989 195: ok 13990 195: ok 13991 195: ok 13992 195: ok 13993 195: ok 13994 195: ok 13995 195: ok 13996 195: ok 13997 195: ok 13998 195: ok 13999 195: ok 14000 195: # math: passed testArithmeticOperators 195: # math: entering testDistancesAnglesOrthogonality 195: ok 14001 195: ok 14002 195: ok 14003 195: ok 14004 195: ok 14005 195: ok 14006 195: ok 14007 195: ok 14008 195: ok 14009 195: ok 14010 195: ok 14011 195: ok 14012 195: ok 14013 195: ok 14014 195: ok 14015 195: ok 14016 195: ok 14017 195: ok 14018 195: ok 14019 195: ok 14020 195: ok 14021 195: ok 14022 195: ok 14023 195: ok 14024 195: ok 14025 195: ok 14026 195: ok 14027 195: ok 14028 195: ok 14029 195: ok 14030 195: ok 14031 195: ok 14032 195: ok 14033 195: ok 14034 195: ok 14035 195: ok 14036 195: ok 14037 195: ok 14038 195: ok 14039 195: ok 14040 195: ok 14041 195: ok 14042 195: ok 14043 195: ok 14044 195: ok 14045 195: ok 14046 195: ok 14047 195: ok 14048 195: ok 14049 195: ok 14050 195: ok 14051 195: ok 14052 195: ok 14053 195: ok 14054 195: ok 14055 195: ok 14056 195: ok 14057 195: ok 14058 195: ok 14059 195: ok 14060 195: ok 14061 195: ok 14062 195: ok 14063 195: ok 14064 195: ok 14065 195: ok 14066 195: ok 14067 195: ok 14068 195: ok 14069 195: ok 14070 195: ok 14071 195: ok 14072 195: ok 14073 195: ok 14074 195: ok 14075 195: ok 14076 195: ok 14077 195: ok 14078 195: ok 14079 195: ok 14080 195: ok 14081 195: ok 14082 195: ok 14083 195: ok 14084 195: ok 14085 195: ok 14086 195: ok 14087 195: ok 14088 195: ok 14089 195: ok 14090 195: ok 14091 195: ok 14092 195: ok 14093 195: ok 14094 195: ok 14095 195: ok 14096 195: ok 14097 195: ok 14098 195: ok 14099 195: ok 14100 195: ok 14101 195: ok 14102 195: ok 14103 195: ok 14104 195: ok 14105 195: ok 14106 195: ok 14107 195: ok 14108 195: ok 14109 195: ok 14110 195: ok 14111 195: ok 14112 195: ok 14113 195: ok 14114 195: ok 14115 195: ok 14116 195: ok 14117 195: ok 14118 195: ok 14119 195: ok 14120 195: ok 14121 195: ok 14122 195: ok 14123 195: ok 14124 195: ok 14125 195: ok 14126 195: ok 14127 195: ok 14128 195: ok 14129 195: ok 14130 195: ok 14131 195: ok 14132 195: ok 14133 195: ok 14134 195: ok 14135 195: ok 14136 195: ok 14137 195: ok 14138 195: ok 14139 195: ok 14140 195: ok 14141 195: ok 14142 195: ok 14143 195: ok 14144 195: ok 14145 195: ok 14146 195: ok 14147 195: ok 14148 195: ok 14149 195: ok 14150 195: ok 14151 195: ok 14152 195: ok 14153 195: ok 14154 195: ok 14155 195: ok 14156 195: ok 14157 195: ok 14158 195: ok 14159 195: ok 14160 195: ok 14161 195: ok 14162 195: ok 14163 195: ok 14164 195: ok 14165 195: ok 14166 195: ok 14167 195: ok 14168 195: ok 14169 195: ok 14170 195: ok 14171 195: ok 14172 195: ok 14173 195: ok 14174 195: ok 14175 195: ok 14176 195: ok 14177 195: ok 14178 195: ok 14179 195: ok 14180 195: ok 14181 195: ok 14182 195: ok 14183 195: ok 14184 195: ok 14185 195: ok 14186 195: ok 14187 195: ok 14188 195: ok 14189 195: ok 14190 195: ok 14191 195: ok 14192 195: ok 14193 195: ok 14194 195: ok 14195 195: ok 14196 195: ok 14197 195: ok 14198 195: ok 14199 195: ok 14200 195: ok 14201 195: ok 14202 195: ok 14203 195: ok 14204 195: ok 14205 195: ok 14206 195: ok 14207 195: ok 14208 195: ok 14209 195: ok 14210 195: ok 14211 195: ok 14212 195: ok 14213 195: ok 14214 195: ok 14215 195: ok 14216 195: ok 14217 195: ok 14218 195: ok 14219 195: ok 14220 195: ok 14221 195: ok 14222 195: ok 14223 195: ok 14224 195: ok 14225 195: ok 14226 195: ok 14227 195: ok 14228 195: ok 14229 195: ok 14230 195: ok 14231 195: ok 14232 195: ok 14233 195: ok 14234 195: ok 14235 195: ok 14236 195: ok 14237 195: ok 14238 195: ok 14239 195: ok 14240 195: ok 14241 195: ok 14242 195: ok 14243 195: ok 14244 195: ok 14245 195: ok 14246 195: ok 14247 195: ok 14248 195: ok 14249 195: ok 14250 195: ok 14251 195: ok 14252 195: ok 14253 195: ok 14254 195: ok 14255 195: ok 14256 195: ok 14257 195: ok 14258 195: ok 14259 195: ok 14260 195: ok 14261 195: ok 14262 195: ok 14263 195: ok 14264 195: ok 14265 195: ok 14266 195: ok 14267 195: ok 14268 195: ok 14269 195: ok 14270 195: ok 14271 195: ok 14272 195: ok 14273 195: ok 14274 195: ok 14275 195: ok 14276 195: ok 14277 195: ok 14278 195: ok 14279 195: ok 14280 195: ok 14281 195: ok 14282 195: ok 14283 195: ok 14284 195: ok 14285 195: ok 14286 195: ok 14287 195: ok 14288 195: ok 14289 195: ok 14290 195: ok 14291 195: ok 14292 195: ok 14293 195: ok 14294 195: ok 14295 195: ok 14296 195: ok 14297 195: ok 14298 195: ok 14299 195: ok 14300 195: ok 14301 195: ok 14302 195: ok 14303 195: ok 14304 195: ok 14305 195: ok 14306 195: ok 14307 195: ok 14308 195: ok 14309 195: ok 14310 195: ok 14311 195: ok 14312 195: ok 14313 195: ok 14314 195: ok 14315 195: ok 14316 195: ok 14317 195: ok 14318 195: ok 14319 195: ok 14320 195: ok 14321 195: ok 14322 195: ok 14323 195: ok 14324 195: ok 14325 195: ok 14326 195: ok 14327 195: ok 14328 195: ok 14329 195: ok 14330 195: ok 14331 195: ok 14332 195: ok 14333 195: ok 14334 195: ok 14335 195: ok 14336 195: ok 14337 195: ok 14338 195: ok 14339 195: ok 14340 195: ok 14341 195: ok 14342 195: ok 14343 195: ok 14344 195: ok 14345 195: ok 14346 195: ok 14347 195: ok 14348 195: ok 14349 195: ok 14350 195: ok 14351 195: ok 14352 195: ok 14353 195: ok 14354 195: ok 14355 195: ok 14356 195: ok 14357 195: ok 14358 195: ok 14359 195: ok 14360 195: ok 14361 195: ok 14362 195: ok 14363 195: ok 14364 195: ok 14365 195: ok 14366 195: ok 14367 195: ok 14368 195: ok 14369 195: ok 14370 195: ok 14371 195: ok 14372 195: ok 14373 195: ok 14374 195: ok 14375 195: ok 14376 195: ok 14377 195: ok 14378 195: ok 14379 195: ok 14380 195: ok 14381 195: ok 14382 195: ok 14383 195: ok 14384 195: ok 14385 195: ok 14386 195: ok 14387 195: ok 14388 195: ok 14389 195: ok 14390 195: ok 14391 195: ok 14392 195: ok 14393 195: ok 14394 195: ok 14395 195: ok 14396 195: ok 14397 195: ok 14398 195: ok 14399 195: ok 14400 195: ok 14401 195: ok 14402 195: ok 14403 195: ok 14404 195: ok 14405 195: ok 14406 195: ok 14407 195: ok 14408 195: ok 14409 195: ok 14410 195: ok 14411 195: ok 14412 195: ok 14413 195: ok 14414 195: ok 14415 195: ok 14416 195: ok 14417 195: ok 14418 195: ok 14419 195: ok 14420 195: ok 14421 195: ok 14422 195: ok 14423 195: ok 14424 195: ok 14425 195: ok 14426 195: ok 14427 195: ok 14428 195: ok 14429 195: ok 14430 195: ok 14431 195: ok 14432 195: ok 14433 195: ok 14434 195: ok 14435 195: ok 14436 195: ok 14437 195: ok 14438 195: ok 14439 195: ok 14440 195: ok 14441 195: ok 14442 195: ok 14443 195: ok 14444 195: ok 14445 195: ok 14446 195: ok 14447 195: ok 14448 195: ok 14449 195: ok 14450 195: ok 14451 195: ok 14452 195: ok 14453 195: ok 14454 195: ok 14455 195: ok 14456 195: ok 14457 195: ok 14458 195: ok 14459 195: ok 14460 195: ok 14461 195: ok 14462 195: ok 14463 195: ok 14464 195: ok 14465 195: ok 14466 195: ok 14467 195: ok 14468 195: ok 14469 195: ok 14470 195: ok 14471 195: ok 14472 195: ok 14473 195: ok 14474 195: ok 14475 195: ok 14476 195: ok 14477 195: ok 14478 195: ok 14479 195: ok 14480 195: ok 14481 195: ok 14482 195: ok 14483 195: ok 14484 195: ok 14485 195: ok 14486 195: ok 14487 195: ok 14488 195: ok 14489 195: ok 14490 195: ok 14491 195: ok 14492 195: ok 14493 195: ok 14494 195: ok 14495 195: ok 14496 195: ok 14497 195: ok 14498 195: ok 14499 195: ok 14500 195: ok 14501 195: ok 14502 195: ok 14503 195: ok 14504 195: ok 14505 195: ok 14506 195: ok 14507 195: ok 14508 195: ok 14509 195: ok 14510 195: ok 14511 195: ok 14512 195: ok 14513 195: ok 14514 195: ok 14515 195: ok 14516 195: ok 14517 195: ok 14518 195: ok 14519 195: ok 14520 195: ok 14521 195: ok 14522 195: ok 14523 195: ok 14524 195: ok 14525 195: ok 14526 195: ok 14527 195: ok 14528 195: ok 14529 195: ok 14530 195: ok 14531 195: ok 14532 195: ok 14533 195: ok 14534 195: ok 14535 195: ok 14536 195: ok 14537 195: ok 14538 195: ok 14539 195: ok 14540 195: ok 14541 195: ok 14542 195: ok 14543 195: ok 14544 195: ok 14545 195: ok 14546 195: ok 14547 195: ok 14548 195: ok 14549 195: ok 14550 195: ok 14551 195: ok 14552 195: ok 14553 195: ok 14554 195: ok 14555 195: ok 14556 195: ok 14557 195: ok 14558 195: ok 14559 195: ok 14560 195: ok 14561 195: ok 14562 195: ok 14563 195: ok 14564 195: ok 14565 195: ok 14566 195: ok 14567 195: ok 14568 195: ok 14569 195: ok 14570 195: ok 14571 195: ok 14572 195: ok 14573 195: ok 14574 195: ok 14575 195: ok 14576 195: ok 14577 195: ok 14578 195: ok 14579 195: ok 14580 195: ok 14581 195: ok 14582 195: ok 14583 195: ok 14584 195: ok 14585 195: ok 14586 195: ok 14587 195: ok 14588 195: ok 14589 195: ok 14590 195: ok 14591 195: ok 14592 195: ok 14593 195: ok 14594 195: ok 14595 195: ok 14596 195: ok 14597 195: ok 14598 195: ok 14599 195: ok 14600 195: ok 14601 195: ok 14602 195: ok 14603 195: ok 14604 195: ok 14605 195: ok 14606 195: ok 14607 195: ok 14608 195: ok 14609 195: ok 14610 195: ok 14611 195: ok 14612 195: ok 14613 195: ok 14614 195: ok 14615 195: ok 14616 195: ok 14617 195: ok 14618 195: ok 14619 195: ok 14620 195: ok 14621 195: ok 14622 195: ok 14623 195: ok 14624 195: ok 14625 195: ok 14626 195: ok 14627 195: ok 14628 195: ok 14629 195: ok 14630 195: ok 14631 195: ok 14632 195: ok 14633 195: ok 14634 195: ok 14635 195: ok 14636 195: ok 14637 195: ok 14638 195: ok 14639 195: ok 14640 195: ok 14641 195: ok 14642 195: ok 14643 195: ok 14644 195: ok 14645 195: ok 14646 195: ok 14647 195: ok 14648 195: ok 14649 195: ok 14650 195: ok 14651 195: ok 14652 195: ok 14653 195: ok 14654 195: ok 14655 195: ok 14656 195: ok 14657 195: ok 14658 195: ok 14659 195: ok 14660 195: ok 14661 195: ok 14662 195: ok 14663 195: ok 14664 195: ok 14665 195: ok 14666 195: ok 14667 195: ok 14668 195: ok 14669 195: ok 14670 195: ok 14671 195: ok 14672 195: ok 14673 195: ok 14674 195: ok 14675 195: ok 14676 195: ok 14677 195: ok 14678 195: ok 14679 195: ok 14680 195: ok 14681 195: ok 14682 195: ok 14683 195: ok 14684 195: ok 14685 195: ok 14686 195: ok 14687 195: ok 14688 195: ok 14689 195: ok 14690 195: ok 14691 195: ok 14692 195: ok 14693 195: ok 14694 195: ok 14695 195: ok 14696 195: ok 14697 195: ok 14698 195: ok 14699 195: ok 14700 195: ok 14701 195: ok 14702 195: ok 14703 195: ok 14704 195: ok 14705 195: ok 14706 195: ok 14707 195: ok 14708 195: ok 14709 195: ok 14710 195: ok 14711 195: ok 14712 195: ok 14713 195: ok 14714 195: ok 14715 195: ok 14716 195: ok 14717 195: ok 14718 195: ok 14719 195: ok 14720 195: ok 14721 195: ok 14722 195: ok 14723 195: ok 14724 195: ok 14725 195: ok 14726 195: ok 14727 195: ok 14728 195: ok 14729 195: ok 14730 195: ok 14731 195: ok 14732 195: ok 14733 195: ok 14734 195: ok 14735 195: ok 14736 195: ok 14737 195: ok 14738 195: ok 14739 195: ok 14740 195: ok 14741 195: ok 14742 195: ok 14743 195: ok 14744 195: ok 14745 195: ok 14746 195: ok 14747 195: ok 14748 195: ok 14749 195: ok 14750 195: ok 14751 195: ok 14752 195: ok 14753 195: ok 14754 195: ok 14755 195: ok 14756 195: ok 14757 195: ok 14758 195: ok 14759 195: ok 14760 195: ok 14761 195: ok 14762 195: ok 14763 195: ok 14764 195: ok 14765 195: ok 14766 195: ok 14767 195: ok 14768 195: ok 14769 195: ok 14770 195: ok 14771 195: ok 14772 195: ok 14773 195: ok 14774 195: ok 14775 195: ok 14776 195: ok 14777 195: ok 14778 195: ok 14779 195: ok 14780 195: ok 14781 195: ok 14782 195: ok 14783 195: ok 14784 195: ok 14785 195: ok 14786 195: ok 14787 195: ok 14788 195: ok 14789 195: ok 14790 195: ok 14791 195: ok 14792 195: ok 14793 195: ok 14794 195: ok 14795 195: ok 14796 195: ok 14797 195: ok 14798 195: ok 14799 195: ok 14800 195: ok 14801 195: ok 14802 195: ok 14803 195: ok 14804 195: ok 14805 195: ok 14806 195: ok 14807 195: ok 14808 195: ok 14809 195: ok 14810 195: ok 14811 195: ok 14812 195: ok 14813 195: ok 14814 195: ok 14815 195: ok 14816 195: ok 14817 195: ok 14818 195: ok 14819 195: ok 14820 195: ok 14821 195: ok 14822 195: ok 14823 195: ok 14824 195: ok 14825 195: ok 14826 195: ok 14827 195: ok 14828 195: ok 14829 195: ok 14830 195: ok 14831 195: ok 14832 195: ok 14833 195: ok 14834 195: ok 14835 195: ok 14836 195: ok 14837 195: ok 14838 195: ok 14839 195: ok 14840 195: ok 14841 195: ok 14842 195: ok 14843 195: ok 14844 195: ok 14845 195: ok 14846 195: ok 14847 195: ok 14848 195: ok 14849 195: ok 14850 195: ok 14851 195: ok 14852 195: ok 14853 195: ok 14854 195: ok 14855 195: ok 14856 195: ok 14857 195: ok 14858 195: ok 14859 195: ok 14860 195: ok 14861 195: ok 14862 195: ok 14863 195: ok 14864 195: ok 14865 195: ok 14866 195: ok 14867 195: ok 14868 195: ok 14869 195: ok 14870 195: ok 14871 195: ok 14872 195: ok 14873 195: ok 14874 195: ok 14875 195: ok 14876 195: ok 14877 195: ok 14878 195: ok 14879 195: ok 14880 195: ok 14881 195: ok 14882 195: ok 14883 195: ok 14884 195: ok 14885 195: ok 14886 195: ok 14887 195: ok 14888 195: ok 14889 195: ok 14890 195: ok 14891 195: ok 14892 195: ok 14893 195: ok 14894 195: ok 14895 195: ok 14896 195: ok 14897 195: ok 14898 195: ok 14899 195: ok 14900 195: ok 14901 195: ok 14902 195: ok 14903 195: ok 14904 195: ok 14905 195: ok 14906 195: ok 14907 195: ok 14908 195: ok 14909 195: ok 14910 195: ok 14911 195: ok 14912 195: ok 14913 195: ok 14914 195: ok 14915 195: ok 14916 195: ok 14917 195: ok 14918 195: ok 14919 195: ok 14920 195: ok 14921 195: ok 14922 195: ok 14923 195: ok 14924 195: ok 14925 195: ok 14926 195: ok 14927 195: ok 14928 195: ok 14929 195: ok 14930 195: ok 14931 195: ok 14932 195: ok 14933 195: ok 14934 195: ok 14935 195: ok 14936 195: ok 14937 195: ok 14938 195: ok 14939 195: ok 14940 195: ok 14941 195: ok 14942 195: ok 14943 195: ok 14944 195: ok 14945 195: ok 14946 195: ok 14947 195: ok 14948 195: ok 14949 195: ok 14950 195: ok 14951 195: ok 14952 195: ok 14953 195: ok 14954 195: ok 14955 195: ok 14956 195: ok 14957 195: ok 14958 195: ok 14959 195: ok 14960 195: ok 14961 195: ok 14962 195: ok 14963 195: ok 14964 195: ok 14965 195: ok 14966 195: ok 14967 195: ok 14968 195: ok 14969 195: ok 14970 195: ok 14971 195: ok 14972 195: ok 14973 195: ok 14974 195: ok 14975 195: ok 14976 195: ok 14977 195: ok 14978 195: ok 14979 195: ok 14980 195: ok 14981 195: ok 14982 195: ok 14983 195: ok 14984 195: ok 14985 195: ok 14986 195: ok 14987 195: ok 14988 195: ok 14989 195: ok 14990 195: ok 14991 195: ok 14992 195: ok 14993 195: ok 14994 195: ok 14995 195: ok 14996 195: ok 14997 195: ok 14998 195: ok 14999 195: ok 15000 195: ok 15001 195: ok 15002 195: ok 15003 195: ok 15004 195: ok 15005 195: ok 15006 195: ok 15007 195: ok 15008 195: ok 15009 195: ok 15010 195: ok 15011 195: ok 15012 195: ok 15013 195: ok 15014 195: ok 15015 195: ok 15016 195: ok 15017 195: ok 15018 195: ok 15019 195: ok 15020 195: ok 15021 195: ok 15022 195: ok 15023 195: ok 15024 195: ok 15025 195: ok 15026 195: ok 15027 195: ok 15028 195: ok 15029 195: ok 15030 195: ok 15031 195: ok 15032 195: ok 15033 195: ok 15034 195: ok 15035 195: ok 15036 195: ok 15037 195: ok 15038 195: ok 15039 195: ok 15040 195: ok 15041 195: ok 15042 195: ok 15043 195: ok 15044 195: ok 15045 195: ok 15046 195: ok 15047 195: ok 15048 195: ok 15049 195: ok 15050 195: ok 15051 195: ok 15052 195: ok 15053 195: ok 15054 195: ok 15055 195: ok 15056 195: ok 15057 195: ok 15058 195: ok 15059 195: ok 15060 195: ok 15061 195: ok 15062 195: ok 15063 195: ok 15064 195: ok 15065 195: ok 15066 195: ok 15067 195: ok 15068 195: ok 15069 195: ok 15070 195: ok 15071 195: ok 15072 195: ok 15073 195: ok 15074 195: ok 15075 195: ok 15076 195: ok 15077 195: ok 15078 195: ok 15079 195: ok 15080 195: ok 15081 195: ok 15082 195: ok 15083 195: ok 15084 195: ok 15085 195: ok 15086 195: ok 15087 195: ok 15088 195: ok 15089 195: ok 15090 195: ok 15091 195: ok 15092 195: ok 15093 195: ok 15094 195: ok 15095 195: ok 15096 195: ok 15097 195: ok 15098 195: ok 15099 195: ok 15100 195: ok 15101 195: ok 15102 195: ok 15103 195: ok 15104 195: ok 15105 195: ok 15106 195: ok 15107 195: ok 15108 195: ok 15109 195: ok 15110 195: ok 15111 195: ok 15112 195: ok 15113 195: ok 15114 195: ok 15115 195: ok 15116 195: ok 15117 195: ok 15118 195: ok 15119 195: ok 15120 195: ok 15121 195: ok 15122 195: ok 15123 195: ok 15124 195: ok 15125 195: ok 15126 195: ok 15127 195: ok 15128 195: ok 15129 195: ok 15130 195: ok 15131 195: ok 15132 195: ok 15133 195: ok 15134 195: ok 15135 195: ok 15136 195: ok 15137 195: ok 15138 195: ok 15139 195: ok 15140 195: ok 15141 195: ok 15142 195: ok 15143 195: ok 15144 195: ok 15145 195: ok 15146 195: ok 15147 195: ok 15148 195: ok 15149 195: ok 15150 195: ok 15151 195: ok 15152 195: ok 15153 195: ok 15154 195: ok 15155 195: ok 15156 195: ok 15157 195: ok 15158 195: ok 15159 195: ok 15160 195: ok 15161 195: ok 15162 195: ok 15163 195: ok 15164 195: ok 15165 195: ok 15166 195: ok 15167 195: ok 15168 195: ok 15169 195: ok 15170 195: ok 15171 195: ok 15172 195: ok 15173 195: ok 15174 195: ok 15175 195: ok 15176 195: ok 15177 195: ok 15178 195: ok 15179 195: ok 15180 195: ok 15181 195: ok 15182 195: ok 15183 195: ok 15184 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ok 15256 195: ok 15257 195: ok 15258 195: ok 15259 195: ok 15260 195: ok 15261 195: ok 15262 195: ok 15263 195: ok 15264 195: ok 15265 195: ok 15266 195: ok 15267 195: ok 15268 195: ok 15269 195: ok 15270 195: ok 15271 195: ok 15272 195: ok 15273 195: ok 15274 195: ok 15275 195: ok 15276 195: ok 15277 195: ok 15278 195: ok 15279 195: ok 15280 195: ok 15281 195: ok 15282 195: ok 15283 195: ok 15284 195: ok 15285 195: ok 15286 195: ok 15287 195: ok 15288 195: ok 15289 195: ok 15290 195: ok 15291 195: ok 15292 195: ok 15293 195: ok 15294 195: ok 15295 195: ok 15296 195: ok 15297 195: ok 15298 195: ok 15299 195: ok 15300 195: ok 15301 195: ok 15302 195: ok 15303 195: ok 15304 195: ok 15305 195: ok 15306 195: ok 15307 195: ok 15308 195: ok 15309 195: ok 15310 195: ok 15311 195: ok 15312 195: ok 15313 195: ok 15314 195: ok 15315 195: ok 15316 195: ok 15317 195: ok 15318 195: ok 15319 195: ok 15320 195: ok 15321 195: ok 15322 195: ok 15323 195: ok 15324 195: ok 15325 195: ok 15326 195: ok 15327 195: ok 15328 195: ok 15329 195: ok 15330 195: ok 15331 195: ok 15332 195: ok 15333 195: ok 15334 195: ok 15335 195: ok 15336 195: ok 15337 195: ok 15338 195: ok 15339 195: ok 15340 195: ok 15341 195: ok 15342 195: ok 15343 195: ok 15344 195: ok 15345 195: ok 15346 195: ok 15347 195: ok 15348 195: ok 15349 195: ok 15350 195: ok 15351 195: ok 15352 195: ok 15353 195: ok 15354 195: ok 15355 195: ok 15356 195: ok 15357 195: ok 15358 195: ok 15359 195: ok 15360 195: ok 15361 195: ok 15362 195: ok 15363 195: ok 15364 195: ok 15365 195: ok 15366 195: ok 15367 195: ok 15368 195: ok 15369 195: ok 15370 195: ok 15371 195: ok 15372 195: ok 15373 195: ok 15374 195: ok 15375 195: ok 15376 195: ok 15377 195: ok 15378 195: ok 15379 195: ok 15380 195: ok 15381 195: ok 15382 195: ok 15383 195: ok 15384 195: ok 15385 195: ok 15386 195: ok 15387 195: ok 15388 195: ok 15389 195: ok 15390 195: ok 15391 195: ok 15392 195: ok 15393 195: ok 15394 195: ok 15395 195: ok 15396 195: ok 15397 195: ok 15398 195: ok 15399 195: ok 15400 195: ok 15401 195: ok 15402 195: ok 15403 195: ok 15404 195: ok 15405 195: ok 15406 195: ok 15407 195: ok 15408 195: ok 15409 195: ok 15410 195: ok 15411 195: ok 15412 195: ok 15413 195: ok 15414 195: ok 15415 195: ok 15416 195: ok 15417 195: ok 15418 195: ok 15419 195: ok 15420 195: ok 15421 195: ok 15422 195: ok 15423 195: ok 15424 195: ok 15425 195: ok 15426 195: ok 15427 195: ok 15428 195: ok 15429 195: ok 15430 195: ok 15431 195: ok 15432 195: ok 15433 195: ok 15434 195: ok 15435 195: ok 15436 195: ok 15437 195: ok 15438 195: ok 15439 195: ok 15440 195: ok 15441 195: ok 15442 195: ok 15443 195: ok 15444 195: ok 15445 195: ok 15446 195: ok 15447 195: ok 15448 195: ok 15449 195: ok 15450 195: ok 15451 195: ok 15452 195: ok 15453 195: ok 15454 195: ok 15455 195: ok 15456 195: ok 15457 195: ok 15458 195: ok 15459 195: ok 15460 195: ok 15461 195: ok 15462 195: ok 15463 195: ok 15464 195: ok 15465 195: ok 15466 195: ok 15467 195: ok 15468 195: ok 15469 195: ok 15470 195: ok 15471 195: ok 15472 195: ok 15473 195: ok 15474 195: ok 15475 195: ok 15476 195: ok 15477 195: ok 15478 195: ok 15479 195: ok 15480 195: ok 15481 195: ok 15482 195: ok 15483 195: ok 15484 195: ok 15485 195: ok 15486 195: ok 15487 195: ok 15488 195: ok 15489 195: ok 15490 195: ok 15491 195: ok 15492 195: ok 15493 195: ok 15494 195: ok 15495 195: ok 15496 195: ok 15497 195: ok 15498 195: ok 15499 195: ok 15500 195: ok 15501 195: ok 15502 195: ok 15503 195: ok 15504 195: ok 15505 195: ok 15506 195: ok 15507 195: ok 15508 195: ok 15509 195: ok 15510 195: ok 15511 195: ok 15512 195: ok 15513 195: ok 15514 195: ok 15515 195: ok 15516 195: ok 15517 195: ok 15518 195: ok 15519 195: ok 15520 195: ok 15521 195: ok 15522 195: ok 15523 195: ok 15524 195: ok 15525 195: ok 15526 195: ok 15527 195: ok 15528 195: ok 15529 195: ok 15530 195: ok 15531 195: ok 15532 195: ok 15533 195: ok 15534 195: ok 15535 195: ok 15536 195: ok 15537 195: ok 15538 195: ok 15539 195: ok 15540 195: ok 15541 195: ok 15542 195: ok 15543 195: ok 15544 195: ok 15545 195: ok 15546 195: ok 15547 195: ok 15548 195: ok 15549 195: ok 15550 195: ok 15551 195: ok 15552 195: ok 15553 195: ok 15554 195: ok 15555 195: ok 15556 195: ok 15557 195: ok 15558 195: ok 15559 195: ok 15560 195: ok 15561 195: ok 15562 195: ok 15563 195: ok 15564 195: ok 15565 195: ok 15566 195: ok 15567 195: ok 15568 195: ok 15569 195: ok 15570 195: ok 15571 195: ok 15572 195: ok 15573 195: ok 15574 195: ok 15575 195: ok 15576 195: ok 15577 195: ok 15578 195: ok 15579 195: ok 15580 195: ok 15581 195: ok 15582 195: ok 15583 195: ok 15584 195: ok 15585 195: ok 15586 195: ok 15587 195: ok 15588 195: ok 15589 195: ok 15590 195: ok 15591 195: ok 15592 195: ok 15593 195: ok 15594 195: ok 15595 195: ok 15596 195: ok 15597 195: ok 15598 195: ok 15599 195: ok 15600 195: ok 15601 195: ok 15602 195: ok 15603 195: ok 15604 195: ok 15605 195: ok 15606 195: ok 15607 195: ok 15608 195: ok 15609 195: ok 15610 195: ok 15611 195: ok 15612 195: ok 15613 195: ok 15614 195: ok 15615 195: ok 15616 195: ok 15617 195: ok 15618 195: ok 15619 195: ok 15620 195: ok 15621 195: ok 15622 195: ok 15623 195: ok 15624 195: ok 15625 195: ok 15626 195: ok 15627 195: ok 15628 195: ok 15629 195: ok 15630 195: ok 15631 195: ok 15632 195: ok 15633 195: ok 15634 195: ok 15635 195: ok 15636 195: ok 15637 195: ok 15638 195: ok 15639 195: ok 15640 195: ok 15641 195: ok 15642 195: ok 15643 195: ok 15644 195: ok 15645 195: ok 15646 195: ok 15647 195: ok 15648 195: ok 15649 195: ok 15650 195: ok 15651 195: ok 15652 195: ok 15653 195: ok 15654 195: ok 15655 195: ok 15656 195: ok 15657 195: ok 15658 195: ok 15659 195: ok 15660 195: ok 15661 195: ok 15662 195: ok 15663 195: ok 15664 195: ok 15665 195: ok 15666 195: ok 15667 195: ok 15668 195: ok 15669 195: ok 15670 195: ok 15671 195: ok 15672 195: ok 15673 195: ok 15674 195: ok 15675 195: ok 15676 195: ok 15677 195: ok 15678 195: ok 15679 195: ok 15680 195: ok 15681 195: ok 15682 195: ok 15683 195: ok 15684 195: ok 15685 195: ok 15686 195: ok 15687 195: ok 15688 195: ok 15689 195: ok 15690 195: ok 15691 195: ok 15692 195: ok 15693 195: ok 15694 195: ok 15695 195: ok 15696 195: ok 15697 195: ok 15698 195: ok 15699 195: ok 15700 195: ok 15701 195: ok 15702 195: ok 15703 195: ok 15704 195: ok 15705 195: ok 15706 195: ok 15707 195: ok 15708 195: ok 15709 195: ok 15710 195: ok 15711 195: ok 15712 195: ok 15713 195: ok 15714 195: ok 15715 195: ok 15716 195: ok 15717 195: ok 15718 195: ok 15719 195: ok 15720 195: ok 15721 195: ok 15722 195: ok 15723 195: ok 15724 195: ok 15725 195: ok 15726 195: ok 15727 195: ok 15728 195: ok 15729 195: ok 15730 195: ok 15731 195: ok 15732 195: ok 15733 195: ok 15734 195: ok 15735 195: ok 15736 195: ok 15737 195: ok 15738 195: ok 15739 195: ok 15740 195: ok 15741 195: ok 15742 195: ok 15743 195: ok 15744 195: ok 15745 195: ok 15746 195: ok 15747 195: ok 15748 195: ok 15749 195: ok 15750 195: ok 15751 195: ok 15752 195: ok 15753 195: ok 15754 195: ok 15755 195: ok 15756 195: ok 15757 195: ok 15758 195: ok 15759 195: ok 15760 195: ok 15761 195: ok 15762 195: ok 15763 195: ok 15764 195: ok 15765 195: ok 15766 195: ok 15767 195: ok 15768 195: ok 15769 195: ok 15770 195: ok 15771 195: ok 15772 195: ok 15773 195: ok 15774 195: ok 15775 195: ok 15776 195: ok 15777 195: ok 15778 195: ok 15779 195: ok 15780 195: ok 15781 195: ok 15782 195: ok 15783 195: ok 15784 195: ok 15785 195: ok 15786 195: ok 15787 195: ok 15788 195: ok 15789 195: ok 15790 195: ok 15791 195: ok 15792 195: ok 15793 195: ok 15794 195: ok 15795 195: ok 15796 195: ok 15797 195: ok 15798 195: ok 15799 195: ok 15800 195: ok 15801 195: ok 15802 195: ok 15803 195: ok 15804 195: ok 15805 195: ok 15806 195: ok 15807 195: ok 15808 195: ok 15809 195: ok 15810 195: ok 15811 195: ok 15812 195: ok 15813 195: ok 15814 195: ok 15815 195: ok 15816 195: ok 15817 195: ok 15818 195: ok 15819 195: ok 15820 195: ok 15821 195: ok 15822 195: ok 15823 195: ok 15824 195: ok 15825 195: ok 15826 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ok 15898 195: ok 15899 195: ok 15900 195: ok 15901 195: ok 15902 195: ok 15903 195: ok 15904 195: ok 15905 195: ok 15906 195: ok 15907 195: ok 15908 195: ok 15909 195: ok 15910 195: ok 15911 195: ok 15912 195: ok 15913 195: ok 15914 195: ok 15915 195: ok 15916 195: ok 15917 195: ok 15918 195: ok 15919 195: ok 15920 195: ok 15921 195: ok 15922 195: ok 15923 195: ok 15924 195: ok 15925 195: ok 15926 195: ok 15927 195: ok 15928 195: ok 15929 195: ok 15930 195: ok 15931 195: ok 15932 195: ok 15933 195: ok 15934 195: ok 15935 195: ok 15936 195: ok 15937 195: ok 15938 195: ok 15939 195: ok 15940 195: ok 15941 195: ok 15942 195: ok 15943 195: ok 15944 195: ok 15945 195: ok 15946 195: ok 15947 195: ok 15948 195: ok 15949 195: ok 15950 195: ok 15951 195: ok 15952 195: ok 15953 195: ok 15954 195: ok 15955 195: ok 15956 195: ok 15957 195: ok 15958 195: ok 15959 195: ok 15960 195: ok 15961 195: ok 15962 195: ok 15963 195: ok 15964 195: ok 15965 195: ok 15966 195: ok 15967 195: ok 15968 195: ok 15969 195: ok 15970 195: ok 15971 195: ok 15972 195: ok 15973 195: ok 15974 195: ok 15975 195: ok 15976 195: ok 15977 195: ok 15978 195: ok 15979 195: ok 15980 195: ok 15981 195: ok 15982 195: ok 15983 195: ok 15984 195: ok 15985 195: ok 15986 195: ok 15987 195: ok 15988 195: ok 15989 195: ok 15990 195: ok 15991 195: ok 15992 195: ok 15993 195: ok 15994 195: ok 15995 195: ok 15996 195: ok 15997 195: ok 15998 195: ok 15999 195: ok 16000 195: ok 16001 195: ok 16002 195: ok 16003 195: ok 16004 195: ok 16005 195: ok 16006 195: ok 16007 195: ok 16008 195: ok 16009 195: ok 16010 195: ok 16011 195: ok 16012 195: ok 16013 195: ok 16014 195: ok 16015 195: ok 16016 195: ok 16017 195: ok 16018 195: ok 16019 195: ok 16020 195: ok 16021 195: ok 16022 195: ok 16023 195: ok 16024 195: ok 16025 195: ok 16026 195: ok 16027 195: ok 16028 195: ok 16029 195: ok 16030 195: ok 16031 195: ok 16032 195: ok 16033 195: ok 16034 195: ok 16035 195: ok 16036 195: ok 16037 195: ok 16038 195: ok 16039 195: ok 16040 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ok 16112 195: ok 16113 195: ok 16114 195: ok 16115 195: ok 16116 195: ok 16117 195: ok 16118 195: ok 16119 195: ok 16120 195: ok 16121 195: ok 16122 195: ok 16123 195: ok 16124 195: ok 16125 195: ok 16126 195: ok 16127 195: ok 16128 195: ok 16129 195: ok 16130 195: ok 16131 195: ok 16132 195: ok 16133 195: ok 16134 195: ok 16135 195: ok 16136 195: ok 16137 195: ok 16138 195: ok 16139 195: ok 16140 195: ok 16141 195: ok 16142 195: ok 16143 195: ok 16144 195: ok 16145 195: ok 16146 195: ok 16147 195: ok 16148 195: ok 16149 195: ok 16150 195: ok 16151 195: ok 16152 195: ok 16153 195: ok 16154 195: ok 16155 195: ok 16156 195: ok 16157 195: ok 16158 195: ok 16159 195: ok 16160 195: ok 16161 195: ok 16162 195: ok 16163 195: ok 16164 195: ok 16165 195: ok 16166 195: ok 16167 195: ok 16168 195: ok 16169 195: ok 16170 195: ok 16171 195: ok 16172 195: ok 16173 195: ok 16174 195: ok 16175 195: ok 16176 195: ok 16177 195: ok 16178 195: ok 16179 195: ok 16180 195: ok 16181 195: ok 16182 195: ok 16183 195: ok 16184 195: ok 16185 195: ok 16186 195: ok 16187 195: ok 16188 195: ok 16189 195: ok 16190 195: ok 16191 195: ok 16192 195: ok 16193 195: ok 16194 195: ok 16195 195: ok 16196 195: ok 16197 195: ok 16198 195: ok 16199 195: ok 16200 195: ok 16201 195: ok 16202 195: ok 16203 195: ok 16204 195: ok 16205 195: ok 16206 195: ok 16207 195: ok 16208 195: ok 16209 195: ok 16210 195: ok 16211 195: ok 16212 195: ok 16213 195: ok 16214 195: ok 16215 195: ok 16216 195: ok 16217 195: ok 16218 195: ok 16219 195: ok 16220 195: ok 16221 195: ok 16222 195: ok 16223 195: ok 16224 195: ok 16225 195: ok 16226 195: ok 16227 195: ok 16228 195: ok 16229 195: ok 16230 195: ok 16231 195: ok 16232 195: ok 16233 195: ok 16234 195: ok 16235 195: ok 16236 195: ok 16237 195: ok 16238 195: ok 16239 195: ok 16240 195: ok 16241 195: ok 16242 195: ok 16243 195: ok 16244 195: ok 16245 195: ok 16246 195: ok 16247 195: ok 16248 195: ok 16249 195: ok 16250 195: ok 16251 195: ok 16252 195: ok 16253 195: ok 16254 195: ok 16255 195: ok 16256 195: ok 16257 195: ok 16258 195: ok 16259 195: ok 16260 195: ok 16261 195: ok 16262 195: ok 16263 195: ok 16264 195: ok 16265 195: ok 16266 195: ok 16267 195: ok 16268 195: ok 16269 195: ok 16270 195: ok 16271 195: ok 16272 195: ok 16273 195: ok 16274 195: ok 16275 195: ok 16276 195: ok 16277 195: ok 16278 195: ok 16279 195: ok 16280 195: ok 16281 195: ok 16282 195: ok 16283 195: ok 16284 195: ok 16285 195: ok 16286 195: ok 16287 195: ok 16288 195: ok 16289 195: ok 16290 195: ok 16291 195: ok 16292 195: ok 16293 195: ok 16294 195: ok 16295 195: ok 16296 195: ok 16297 195: ok 16298 195: ok 16299 195: ok 16300 195: ok 16301 195: ok 16302 195: ok 16303 195: ok 16304 195: ok 16305 195: ok 16306 195: ok 16307 195: ok 16308 195: ok 16309 195: ok 16310 195: ok 16311 195: ok 16312 195: ok 16313 195: ok 16314 195: ok 16315 195: ok 16316 195: ok 16317 195: ok 16318 195: ok 16319 195: ok 16320 195: ok 16321 195: ok 16322 195: ok 16323 195: ok 16324 195: ok 16325 195: ok 16326 195: ok 16327 195: ok 16328 195: ok 16329 195: ok 16330 195: ok 16331 195: ok 16332 195: ok 16333 195: ok 16334 195: ok 16335 195: ok 16336 195: ok 16337 195: ok 16338 195: ok 16339 195: ok 16340 195: ok 16341 195: ok 16342 195: ok 16343 195: ok 16344 195: ok 16345 195: ok 16346 195: ok 16347 195: ok 16348 195: ok 16349 195: ok 16350 195: ok 16351 195: ok 16352 195: ok 16353 195: ok 16354 195: ok 16355 195: ok 16356 195: ok 16357 195: ok 16358 195: ok 16359 195: ok 16360 195: ok 16361 195: ok 16362 195: ok 16363 195: ok 16364 195: ok 16365 195: ok 16366 195: ok 16367 195: ok 16368 195: ok 16369 195: ok 16370 195: ok 16371 195: ok 16372 195: ok 16373 195: ok 16374 195: ok 16375 195: ok 16376 195: ok 16377 195: ok 16378 195: ok 16379 195: ok 16380 195: ok 16381 195: ok 16382 195: ok 16383 195: ok 16384 195: ok 16385 195: ok 16386 195: ok 16387 195: ok 16388 195: ok 16389 195: ok 16390 195: ok 16391 195: ok 16392 195: ok 16393 195: ok 16394 195: ok 16395 195: ok 16396 195: ok 16397 195: ok 16398 195: ok 16399 195: ok 16400 195: ok 16401 195: ok 16402 195: ok 16403 195: ok 16404 195: ok 16405 195: ok 16406 195: ok 16407 195: ok 16408 195: ok 16409 195: ok 16410 195: ok 16411 195: ok 16412 195: ok 16413 195: ok 16414 195: ok 16415 195: ok 16416 195: ok 16417 195: ok 16418 195: ok 16419 195: ok 16420 195: ok 16421 195: ok 16422 195: ok 16423 195: ok 16424 195: ok 16425 195: ok 16426 195: ok 16427 195: ok 16428 195: ok 16429 195: ok 16430 195: ok 16431 195: ok 16432 195: ok 16433 195: ok 16434 195: ok 16435 195: ok 16436 195: ok 16437 195: ok 16438 195: ok 16439 195: ok 16440 195: ok 16441 195: ok 16442 195: ok 16443 195: ok 16444 195: ok 16445 195: ok 16446 195: ok 16447 195: ok 16448 195: ok 16449 195: ok 16450 195: ok 16451 195: ok 16452 195: ok 16453 195: ok 16454 195: ok 16455 195: ok 16456 195: ok 16457 195: ok 16458 195: ok 16459 195: ok 16460 195: ok 16461 195: ok 16462 195: ok 16463 195: ok 16464 195: ok 16465 195: ok 16466 195: ok 16467 195: ok 16468 195: ok 16469 195: ok 16470 195: ok 16471 195: ok 16472 195: ok 16473 195: ok 16474 195: ok 16475 195: ok 16476 195: ok 16477 195: ok 16478 195: ok 16479 195: ok 16480 195: ok 16481 195: ok 16482 195: ok 16483 195: ok 16484 195: ok 16485 195: ok 16486 195: ok 16487 195: ok 16488 195: ok 16489 195: ok 16490 195: ok 16491 195: ok 16492 195: ok 16493 195: ok 16494 195: ok 16495 195: ok 16496 195: ok 16497 195: ok 16498 195: ok 16499 195: ok 16500 195: ok 16501 195: ok 16502 195: ok 16503 195: ok 16504 195: ok 16505 195: ok 16506 195: ok 16507 195: ok 16508 195: ok 16509 195: ok 16510 195: ok 16511 195: ok 16512 195: ok 16513 195: ok 16514 195: ok 16515 195: ok 16516 195: ok 16517 195: ok 16518 195: ok 16519 195: ok 16520 195: ok 16521 195: ok 16522 195: ok 16523 195: ok 16524 195: ok 16525 195: ok 16526 195: ok 16527 195: ok 16528 195: ok 16529 195: ok 16530 195: ok 16531 195: ok 16532 195: ok 16533 195: ok 16534 195: ok 16535 195: ok 16536 195: ok 16537 195: ok 16538 195: ok 16539 195: ok 16540 195: ok 16541 195: ok 16542 195: ok 16543 195: ok 16544 195: ok 16545 195: ok 16546 195: ok 16547 195: ok 16548 195: ok 16549 195: ok 16550 195: ok 16551 195: ok 16552 195: ok 16553 195: ok 16554 195: ok 16555 195: ok 16556 195: ok 16557 195: ok 16558 195: ok 16559 195: ok 16560 195: ok 16561 195: ok 16562 195: ok 16563 195: ok 16564 195: ok 16565 195: ok 16566 195: ok 16567 195: ok 16568 195: ok 16569 195: ok 16570 195: ok 16571 195: ok 16572 195: ok 16573 195: ok 16574 195: ok 16575 195: ok 16576 195: ok 16577 195: ok 16578 195: ok 16579 195: ok 16580 195: ok 16581 195: ok 16582 195: ok 16583 195: ok 16584 195: ok 16585 195: ok 16586 195: ok 16587 195: ok 16588 195: ok 16589 195: ok 16590 195: ok 16591 195: ok 16592 195: ok 16593 195: ok 16594 195: ok 16595 195: ok 16596 195: ok 16597 195: ok 16598 195: ok 16599 195: ok 16600 195: ok 16601 195: ok 16602 195: ok 16603 195: ok 16604 195: ok 16605 195: ok 16606 195: ok 16607 195: ok 16608 195: ok 16609 195: ok 16610 195: ok 16611 195: ok 16612 195: ok 16613 195: ok 16614 195: ok 16615 195: ok 16616 195: ok 16617 195: ok 16618 195: ok 16619 195: ok 16620 195: ok 16621 195: ok 16622 195: ok 16623 195: ok 16624 195: ok 16625 195: ok 16626 195: ok 16627 195: ok 16628 195: ok 16629 195: ok 16630 195: ok 16631 195: ok 16632 195: ok 16633 195: ok 16634 195: ok 16635 195: ok 16636 195: ok 16637 195: ok 16638 195: ok 16639 195: ok 16640 195: ok 16641 195: ok 16642 195: ok 16643 195: ok 16644 195: ok 16645 195: ok 16646 195: ok 16647 195: ok 16648 195: ok 16649 195: ok 16650 195: ok 16651 195: ok 16652 195: ok 16653 195: ok 16654 195: ok 16655 195: ok 16656 195: ok 16657 195: ok 16658 195: ok 16659 195: ok 16660 195: ok 16661 195: ok 16662 195: ok 16663 195: ok 16664 195: ok 16665 195: ok 16666 195: ok 16667 195: ok 16668 195: ok 16669 195: ok 16670 195: ok 16671 195: ok 16672 195: ok 16673 195: ok 16674 195: ok 16675 195: ok 16676 195: ok 16677 195: ok 16678 195: ok 16679 195: ok 16680 195: ok 16681 195: ok 16682 195: ok 16683 195: ok 16684 195: ok 16685 195: ok 16686 195: ok 16687 195: ok 16688 195: ok 16689 195: ok 16690 195: ok 16691 195: ok 16692 195: ok 16693 195: ok 16694 195: ok 16695 195: ok 16696 195: ok 16697 195: ok 16698 195: ok 16699 195: ok 16700 195: ok 16701 195: ok 16702 195: ok 16703 195: ok 16704 195: ok 16705 195: ok 16706 195: ok 16707 195: ok 16708 195: ok 16709 195: ok 16710 195: ok 16711 195: ok 16712 195: ok 16713 195: ok 16714 195: ok 16715 195: ok 16716 195: ok 16717 195: ok 16718 195: ok 16719 195: ok 16720 195: ok 16721 195: ok 16722 195: ok 16723 195: ok 16724 195: ok 16725 195: ok 16726 195: ok 16727 195: ok 16728 195: ok 16729 195: ok 16730 195: ok 16731 195: ok 16732 195: ok 16733 195: ok 16734 195: ok 16735 195: ok 16736 195: ok 16737 195: ok 16738 195: ok 16739 195: ok 16740 195: ok 16741 195: ok 16742 195: ok 16743 195: ok 16744 195: ok 16745 195: ok 16746 195: ok 16747 195: ok 16748 195: ok 16749 195: ok 16750 195: ok 16751 195: ok 16752 195: ok 16753 195: ok 16754 195: ok 16755 195: ok 16756 195: ok 16757 195: ok 16758 195: ok 16759 195: ok 16760 195: ok 16761 195: ok 16762 195: ok 16763 195: ok 16764 195: ok 16765 195: ok 16766 195: ok 16767 195: ok 16768 195: ok 16769 195: ok 16770 195: ok 16771 195: ok 16772 195: ok 16773 195: ok 16774 195: ok 16775 195: ok 16776 195: ok 16777 195: ok 16778 195: ok 16779 195: ok 16780 195: ok 16781 195: ok 16782 195: ok 16783 195: ok 16784 195: ok 16785 195: ok 16786 195: ok 16787 195: ok 16788 195: ok 16789 195: ok 16790 195: ok 16791 195: ok 16792 195: ok 16793 195: ok 16794 195: ok 16795 195: ok 16796 195: ok 16797 195: ok 16798 195: ok 16799 195: ok 16800 195: ok 16801 195: ok 16802 195: ok 16803 195: ok 16804 195: ok 16805 195: ok 16806 195: ok 16807 195: ok 16808 195: ok 16809 195: ok 16810 195: ok 16811 195: ok 16812 195: ok 16813 195: ok 16814 195: ok 16815 195: ok 16816 195: ok 16817 195: ok 16818 195: ok 16819 195: ok 16820 195: ok 16821 195: ok 16822 195: ok 16823 195: ok 16824 195: ok 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195: ok 16897 195: ok 16898 195: ok 16899 195: ok 16900 195: ok 16901 195: ok 16902 195: ok 16903 195: ok 16904 195: ok 16905 195: ok 16906 195: ok 16907 195: ok 16908 195: ok 16909 195: ok 16910 195: ok 16911 195: ok 16912 195: ok 16913 195: ok 16914 195: ok 16915 195: ok 16916 195: ok 16917 195: ok 16918 195: ok 16919 195: ok 16920 195: ok 16921 195: ok 16922 195: ok 16923 195: ok 16924 195: ok 16925 195: ok 16926 195: ok 16927 195: ok 16928 195: ok 16929 195: ok 16930 195: ok 16931 195: ok 16932 195: ok 16933 195: ok 16934 195: ok 16935 195: ok 16936 195: ok 16937 195: ok 16938 195: ok 16939 195: ok 16940 195: ok 16941 195: ok 16942 195: ok 16943 195: ok 16944 195: ok 16945 195: ok 16946 195: ok 16947 195: ok 16948 195: ok 16949 195: ok 16950 195: ok 16951 195: ok 16952 195: ok 16953 195: ok 16954 195: ok 16955 195: ok 16956 195: ok 16957 195: ok 16958 195: ok 16959 195: ok 16960 195: ok 16961 195: ok 16962 195: ok 16963 195: ok 16964 195: ok 16965 195: ok 16966 195: ok 16967 195: ok 16968 195: ok 16969 195: ok 16970 195: ok 16971 195: ok 16972 195: ok 16973 195: ok 16974 195: ok 16975 195: ok 16976 195: ok 16977 195: ok 16978 195: ok 16979 195: ok 16980 195: ok 16981 195: ok 16982 195: ok 16983 195: ok 16984 195: ok 16985 195: ok 16986 195: ok 16987 195: ok 16988 195: ok 16989 195: ok 16990 195: ok 16991 195: ok 16992 195: ok 16993 195: ok 16994 195: ok 16995 195: ok 16996 195: ok 16997 195: ok 16998 195: ok 16999 195: ok 17000 195: ok 17001 195: ok 17002 195: ok 17003 195: ok 17004 195: ok 17005 195: ok 17006 195: ok 17007 195: ok 17008 195: ok 17009 195: ok 17010 195: ok 17011 195: ok 17012 195: ok 17013 195: ok 17014 195: ok 17015 195: ok 17016 195: ok 17017 195: ok 17018 195: ok 17019 195: ok 17020 195: ok 17021 195: ok 17022 195: ok 17023 195: ok 17024 195: ok 17025 195: ok 17026 195: ok 17027 195: ok 17028 195: ok 17029 195: ok 17030 195: ok 17031 195: ok 17032 195: ok 17033 195: ok 17034 195: ok 17035 195: ok 17036 195: ok 17037 195: ok 17038 195: ok 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ok 17182 195: ok 17183 195: ok 17184 195: ok 17185 195: ok 17186 195: ok 17187 195: ok 17188 195: ok 17189 195: ok 17190 195: ok 17191 195: ok 17192 195: ok 17193 195: ok 17194 195: ok 17195 195: ok 17196 195: ok 17197 195: ok 17198 195: ok 17199 195: ok 17200 195: ok 17201 195: ok 17202 195: ok 17203 195: ok 17204 195: ok 17205 195: ok 17206 195: ok 17207 195: ok 17208 195: ok 17209 195: ok 17210 195: ok 17211 195: ok 17212 195: ok 17213 195: ok 17214 195: ok 17215 195: ok 17216 195: ok 17217 195: ok 17218 195: ok 17219 195: ok 17220 195: ok 17221 195: ok 17222 195: ok 17223 195: ok 17224 195: ok 17225 195: ok 17226 195: ok 17227 195: ok 17228 195: ok 17229 195: ok 17230 195: ok 17231 195: ok 17232 195: ok 17233 195: ok 17234 195: ok 17235 195: ok 17236 195: ok 17237 195: ok 17238 195: ok 17239 195: ok 17240 195: ok 17241 195: ok 17242 195: ok 17243 195: ok 17244 195: ok 17245 195: ok 17246 195: ok 17247 195: ok 17248 195: ok 17249 195: ok 17250 195: ok 17251 195: ok 17252 195: ok 17253 195: ok 17254 195: ok 17255 195: ok 17256 195: ok 17257 195: ok 17258 195: ok 17259 195: ok 17260 195: ok 17261 195: ok 17262 195: ok 17263 195: ok 17264 195: ok 17265 195: ok 17266 195: ok 17267 195: ok 17268 195: ok 17269 195: ok 17270 195: ok 17271 195: ok 17272 195: ok 17273 195: ok 17274 195: ok 17275 195: ok 17276 195: ok 17277 195: ok 17278 195: ok 17279 195: ok 17280 195: ok 17281 195: ok 17282 195: ok 17283 195: ok 17284 195: ok 17285 195: ok 17286 195: ok 17287 195: ok 17288 195: ok 17289 195: ok 17290 195: ok 17291 195: ok 17292 195: ok 17293 195: ok 17294 195: ok 17295 195: ok 17296 195: ok 17297 195: ok 17298 195: ok 17299 195: ok 17300 195: ok 17301 195: ok 17302 195: ok 17303 195: ok 17304 195: ok 17305 195: ok 17306 195: ok 17307 195: ok 17308 195: ok 17309 195: ok 17310 195: ok 17311 195: ok 17312 195: ok 17313 195: ok 17314 195: ok 17315 195: ok 17316 195: ok 17317 195: ok 17318 195: ok 17319 195: ok 17320 195: ok 17321 195: ok 17322 195: ok 17323 195: ok 17324 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ok 17396 195: ok 17397 195: ok 17398 195: ok 17399 195: ok 17400 195: ok 17401 195: ok 17402 195: ok 17403 195: ok 17404 195: ok 17405 195: ok 17406 195: ok 17407 195: ok 17408 195: ok 17409 195: ok 17410 195: ok 17411 195: ok 17412 195: ok 17413 195: ok 17414 195: ok 17415 195: ok 17416 195: ok 17417 195: ok 17418 195: ok 17419 195: ok 17420 195: ok 17421 195: ok 17422 195: ok 17423 195: ok 17424 195: ok 17425 195: ok 17426 195: ok 17427 195: ok 17428 195: ok 17429 195: ok 17430 195: ok 17431 195: ok 17432 195: ok 17433 195: ok 17434 195: ok 17435 195: ok 17436 195: ok 17437 195: ok 17438 195: ok 17439 195: ok 17440 195: ok 17441 195: ok 17442 195: ok 17443 195: ok 17444 195: ok 17445 195: ok 17446 195: ok 17447 195: ok 17448 195: ok 17449 195: ok 17450 195: ok 17451 195: ok 17452 195: ok 17453 195: ok 17454 195: ok 17455 195: ok 17456 195: ok 17457 195: ok 17458 195: ok 17459 195: ok 17460 195: ok 17461 195: ok 17462 195: ok 17463 195: ok 17464 195: ok 17465 195: ok 17466 195: ok 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ok 17610 195: ok 17611 195: ok 17612 195: ok 17613 195: ok 17614 195: ok 17615 195: ok 17616 195: ok 17617 195: ok 17618 195: ok 17619 195: ok 17620 195: ok 17621 195: ok 17622 195: ok 17623 195: ok 17624 195: ok 17625 195: ok 17626 195: ok 17627 195: ok 17628 195: ok 17629 195: ok 17630 195: ok 17631 195: ok 17632 195: ok 17633 195: ok 17634 195: ok 17635 195: ok 17636 195: ok 17637 195: ok 17638 195: ok 17639 195: ok 17640 195: ok 17641 195: ok 17642 195: ok 17643 195: ok 17644 195: ok 17645 195: ok 17646 195: ok 17647 195: ok 17648 195: ok 17649 195: ok 17650 195: ok 17651 195: ok 17652 195: ok 17653 195: ok 17654 195: ok 17655 195: ok 17656 195: ok 17657 195: ok 17658 195: ok 17659 195: ok 17660 195: ok 17661 195: ok 17662 195: ok 17663 195: ok 17664 195: ok 17665 195: ok 17666 195: ok 17667 195: ok 17668 195: ok 17669 195: ok 17670 195: ok 17671 195: ok 17672 195: ok 17673 195: ok 17674 195: ok 17675 195: ok 17676 195: ok 17677 195: ok 17678 195: ok 17679 195: ok 17680 195: ok 17681 195: ok 17682 195: ok 17683 195: ok 17684 195: ok 17685 195: ok 17686 195: ok 17687 195: ok 17688 195: ok 17689 195: ok 17690 195: ok 17691 195: ok 17692 195: ok 17693 195: ok 17694 195: ok 17695 195: ok 17696 195: ok 17697 195: ok 17698 195: ok 17699 195: ok 17700 195: ok 17701 195: ok 17702 195: ok 17703 195: ok 17704 195: ok 17705 195: ok 17706 195: ok 17707 195: ok 17708 195: ok 17709 195: ok 17710 195: ok 17711 195: ok 17712 195: ok 17713 195: ok 17714 195: ok 17715 195: ok 17716 195: ok 17717 195: ok 17718 195: ok 17719 195: ok 17720 195: ok 17721 195: ok 17722 195: ok 17723 195: ok 17724 195: ok 17725 195: ok 17726 195: ok 17727 195: ok 17728 195: ok 17729 195: ok 17730 195: ok 17731 195: ok 17732 195: ok 17733 195: ok 17734 195: ok 17735 195: ok 17736 195: ok 17737 195: ok 17738 195: ok 17739 195: ok 17740 195: ok 17741 195: ok 17742 195: ok 17743 195: ok 17744 195: ok 17745 195: ok 17746 195: ok 17747 195: ok 17748 195: ok 17749 195: ok 17750 195: ok 17751 195: ok 17752 195: ok 17753 195: ok 17754 195: ok 17755 195: ok 17756 195: ok 17757 195: ok 17758 195: ok 17759 195: ok 17760 195: ok 17761 195: ok 17762 195: ok 17763 195: ok 17764 195: ok 17765 195: ok 17766 195: ok 17767 195: ok 17768 195: ok 17769 195: ok 17770 195: ok 17771 195: ok 17772 195: ok 17773 195: ok 17774 195: ok 17775 195: ok 17776 195: ok 17777 195: ok 17778 195: ok 17779 195: ok 17780 195: ok 17781 195: ok 17782 195: ok 17783 195: ok 17784 195: ok 17785 195: ok 17786 195: ok 17787 195: ok 17788 195: ok 17789 195: ok 17790 195: ok 17791 195: ok 17792 195: ok 17793 195: ok 17794 195: ok 17795 195: ok 17796 195: ok 17797 195: ok 17798 195: ok 17799 195: ok 17800 195: ok 17801 195: ok 17802 195: ok 17803 195: ok 17804 195: ok 17805 195: ok 17806 195: ok 17807 195: ok 17808 195: ok 17809 195: ok 17810 195: ok 17811 195: ok 17812 195: ok 17813 195: ok 17814 195: ok 17815 195: ok 17816 195: ok 17817 195: ok 17818 195: ok 17819 195: ok 17820 195: ok 17821 195: ok 17822 195: ok 17823 195: ok 17824 195: ok 17825 195: ok 17826 195: ok 17827 195: ok 17828 195: ok 17829 195: ok 17830 195: ok 17831 195: ok 17832 195: ok 17833 195: ok 17834 195: ok 17835 195: ok 17836 195: ok 17837 195: ok 17838 195: ok 17839 195: ok 17840 195: ok 17841 195: ok 17842 195: ok 17843 195: ok 17844 195: ok 17845 195: ok 17846 195: ok 17847 195: ok 17848 195: ok 17849 195: ok 17850 195: ok 17851 195: ok 17852 195: ok 17853 195: ok 17854 195: ok 17855 195: ok 17856 195: ok 17857 195: ok 17858 195: ok 17859 195: ok 17860 195: ok 17861 195: ok 17862 195: ok 17863 195: ok 17864 195: ok 17865 195: ok 17866 195: ok 17867 195: ok 17868 195: ok 17869 195: ok 17870 195: ok 17871 195: ok 17872 195: ok 17873 195: ok 17874 195: ok 17875 195: ok 17876 195: ok 17877 195: ok 17878 195: ok 17879 195: ok 17880 195: ok 17881 195: ok 17882 195: ok 17883 195: ok 17884 195: ok 17885 195: ok 17886 195: ok 17887 195: ok 17888 195: ok 17889 195: ok 17890 195: ok 17891 195: ok 17892 195: ok 17893 195: ok 17894 195: ok 17895 195: ok 17896 195: ok 17897 195: ok 17898 195: ok 17899 195: ok 17900 195: ok 17901 195: ok 17902 195: ok 17903 195: ok 17904 195: ok 17905 195: ok 17906 195: ok 17907 195: ok 17908 195: ok 17909 195: ok 17910 195: ok 17911 195: ok 17912 195: ok 17913 195: ok 17914 195: ok 17915 195: ok 17916 195: ok 17917 195: ok 17918 195: ok 17919 195: ok 17920 195: ok 17921 195: ok 17922 195: ok 17923 195: ok 17924 195: ok 17925 195: ok 17926 195: ok 17927 195: ok 17928 195: ok 17929 195: ok 17930 195: ok 17931 195: ok 17932 195: ok 17933 195: ok 17934 195: ok 17935 195: ok 17936 195: ok 17937 195: ok 17938 195: ok 17939 195: ok 17940 195: ok 17941 195: ok 17942 195: ok 17943 195: ok 17944 195: ok 17945 195: ok 17946 195: ok 17947 195: ok 17948 195: ok 17949 195: ok 17950 195: ok 17951 195: ok 17952 195: ok 17953 195: ok 17954 195: ok 17955 195: ok 17956 195: ok 17957 195: ok 17958 195: ok 17959 195: ok 17960 195: ok 17961 195: ok 17962 195: ok 17963 195: ok 17964 195: ok 17965 195: ok 17966 195: ok 17967 195: ok 17968 195: ok 17969 195: ok 17970 195: ok 17971 195: ok 17972 195: ok 17973 195: ok 17974 195: ok 17975 195: ok 17976 195: ok 17977 195: ok 17978 195: ok 17979 195: ok 17980 195: ok 17981 195: ok 17982 195: ok 17983 195: ok 17984 195: ok 17985 195: ok 17986 195: ok 17987 195: ok 17988 195: ok 17989 195: ok 17990 195: ok 17991 195: ok 17992 195: ok 17993 195: ok 17994 195: ok 17995 195: ok 17996 195: ok 17997 195: ok 17998 195: ok 17999 195: ok 18000 195: ok 18001 195: ok 18002 195: ok 18003 195: ok 18004 195: ok 18005 195: ok 18006 195: ok 18007 195: ok 18008 195: ok 18009 195: ok 18010 195: ok 18011 195: ok 18012 195: ok 18013 195: ok 18014 195: ok 18015 195: ok 18016 195: ok 18017 195: ok 18018 195: ok 18019 195: ok 18020 195: ok 18021 195: ok 18022 195: ok 18023 195: ok 18024 195: ok 18025 195: ok 18026 195: ok 18027 195: ok 18028 195: ok 18029 195: ok 18030 195: ok 18031 195: ok 18032 195: ok 18033 195: ok 18034 195: ok 18035 195: ok 18036 195: ok 18037 195: ok 18038 195: ok 18039 195: ok 18040 195: ok 18041 195: ok 18042 195: ok 18043 195: ok 18044 195: ok 18045 195: ok 18046 195: ok 18047 195: ok 18048 195: ok 18049 195: ok 18050 195: ok 18051 195: ok 18052 195: ok 18053 195: ok 18054 195: ok 18055 195: ok 18056 195: ok 18057 195: ok 18058 195: ok 18059 195: ok 18060 195: ok 18061 195: ok 18062 195: ok 18063 195: ok 18064 195: ok 18065 195: ok 18066 195: ok 18067 195: ok 18068 195: ok 18069 195: ok 18070 195: ok 18071 195: ok 18072 195: ok 18073 195: ok 18074 195: ok 18075 195: ok 18076 195: ok 18077 195: ok 18078 195: ok 18079 195: ok 18080 195: ok 18081 195: ok 18082 195: ok 18083 195: ok 18084 195: ok 18085 195: ok 18086 195: ok 18087 195: ok 18088 195: ok 18089 195: ok 18090 195: ok 18091 195: ok 18092 195: ok 18093 195: ok 18094 195: ok 18095 195: ok 18096 195: ok 18097 195: ok 18098 195: ok 18099 195: ok 18100 195: ok 18101 195: ok 18102 195: ok 18103 195: ok 18104 195: ok 18105 195: ok 18106 195: ok 18107 195: ok 18108 195: ok 18109 195: ok 18110 195: ok 18111 195: ok 18112 195: ok 18113 195: ok 18114 195: ok 18115 195: ok 18116 195: ok 18117 195: ok 18118 195: ok 18119 195: ok 18120 195: ok 18121 195: ok 18122 195: ok 18123 195: ok 18124 195: ok 18125 195: ok 18126 195: ok 18127 195: ok 18128 195: ok 18129 195: ok 18130 195: ok 18131 195: ok 18132 195: ok 18133 195: ok 18134 195: ok 18135 195: ok 18136 195: ok 18137 195: ok 18138 195: ok 18139 195: ok 18140 195: ok 18141 195: ok 18142 195: ok 18143 195: ok 18144 195: ok 18145 195: ok 18146 195: ok 18147 195: ok 18148 195: ok 18149 195: ok 18150 195: ok 18151 195: ok 18152 195: ok 18153 195: ok 18154 195: ok 18155 195: ok 18156 195: ok 18157 195: ok 18158 195: ok 18159 195: ok 18160 195: ok 18161 195: ok 18162 195: ok 18163 195: ok 18164 195: ok 18165 195: ok 18166 195: ok 18167 195: ok 18168 195: ok 18169 195: ok 18170 195: ok 18171 195: ok 18172 195: ok 18173 195: ok 18174 195: ok 18175 195: ok 18176 195: ok 18177 195: ok 18178 195: ok 18179 195: ok 18180 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ok 18252 195: ok 18253 195: ok 18254 195: ok 18255 195: ok 18256 195: ok 18257 195: ok 18258 195: ok 18259 195: ok 18260 195: ok 18261 195: ok 18262 195: ok 18263 195: ok 18264 195: ok 18265 195: ok 18266 195: ok 18267 195: ok 18268 195: ok 18269 195: ok 18270 195: ok 18271 195: ok 18272 195: ok 18273 195: ok 18274 195: ok 18275 195: ok 18276 195: ok 18277 195: ok 18278 195: ok 18279 195: ok 18280 195: ok 18281 195: ok 18282 195: ok 18283 195: ok 18284 195: ok 18285 195: ok 18286 195: ok 18287 195: ok 18288 195: ok 18289 195: ok 18290 195: ok 18291 195: ok 18292 195: ok 18293 195: ok 18294 195: ok 18295 195: ok 18296 195: ok 18297 195: ok 18298 195: ok 18299 195: ok 18300 195: ok 18301 195: ok 18302 195: ok 18303 195: ok 18304 195: ok 18305 195: ok 18306 195: ok 18307 195: ok 18308 195: ok 18309 195: ok 18310 195: ok 18311 195: ok 18312 195: ok 18313 195: ok 18314 195: ok 18315 195: ok 18316 195: ok 18317 195: ok 18318 195: ok 18319 195: ok 18320 195: ok 18321 195: ok 18322 195: ok 18323 195: ok 18324 195: ok 18325 195: ok 18326 195: ok 18327 195: ok 18328 195: ok 18329 195: ok 18330 195: ok 18331 195: ok 18332 195: ok 18333 195: ok 18334 195: ok 18335 195: ok 18336 195: ok 18337 195: ok 18338 195: ok 18339 195: ok 18340 195: ok 18341 195: ok 18342 195: ok 18343 195: ok 18344 195: ok 18345 195: ok 18346 195: ok 18347 195: ok 18348 195: ok 18349 195: ok 18350 195: ok 18351 195: ok 18352 195: ok 18353 195: ok 18354 195: ok 18355 195: ok 18356 195: ok 18357 195: ok 18358 195: ok 18359 195: ok 18360 195: ok 18361 195: ok 18362 195: ok 18363 195: ok 18364 195: ok 18365 195: ok 18366 195: ok 18367 195: ok 18368 195: ok 18369 195: ok 18370 195: ok 18371 195: ok 18372 195: ok 18373 195: ok 18374 195: ok 18375 195: ok 18376 195: ok 18377 195: ok 18378 195: ok 18379 195: ok 18380 195: ok 18381 195: ok 18382 195: ok 18383 195: ok 18384 195: ok 18385 195: ok 18386 195: ok 18387 195: ok 18388 195: ok 18389 195: ok 18390 195: ok 18391 195: ok 18392 195: ok 18393 195: ok 18394 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ok 18466 195: ok 18467 195: ok 18468 195: ok 18469 195: ok 18470 195: ok 18471 195: ok 18472 195: ok 18473 195: ok 18474 195: ok 18475 195: ok 18476 195: ok 18477 195: ok 18478 195: ok 18479 195: ok 18480 195: ok 18481 195: ok 18482 195: ok 18483 195: ok 18484 195: ok 18485 195: ok 18486 195: ok 18487 195: ok 18488 195: ok 18489 195: ok 18490 195: ok 18491 195: ok 18492 195: ok 18493 195: ok 18494 195: ok 18495 195: ok 18496 195: ok 18497 195: ok 18498 195: ok 18499 195: ok 18500 195: ok 18501 195: ok 18502 195: ok 18503 195: ok 18504 195: ok 18505 195: ok 18506 195: ok 18507 195: ok 18508 195: ok 18509 195: ok 18510 195: ok 18511 195: ok 18512 195: ok 18513 195: ok 18514 195: ok 18515 195: ok 18516 195: ok 18517 195: ok 18518 195: ok 18519 195: ok 18520 195: ok 18521 195: ok 18522 195: ok 18523 195: ok 18524 195: ok 18525 195: ok 18526 195: ok 18527 195: ok 18528 195: ok 18529 195: ok 18530 195: ok 18531 195: ok 18532 195: ok 18533 195: ok 18534 195: ok 18535 195: ok 18536 195: ok 18537 195: ok 18538 195: ok 18539 195: ok 18540 195: ok 18541 195: ok 18542 195: ok 18543 195: ok 18544 195: ok 18545 195: ok 18546 195: ok 18547 195: ok 18548 195: ok 18549 195: ok 18550 195: ok 18551 195: ok 18552 195: ok 18553 195: ok 18554 195: ok 18555 195: ok 18556 195: ok 18557 195: ok 18558 195: ok 18559 195: ok 18560 195: ok 18561 195: ok 18562 195: ok 18563 195: ok 18564 195: ok 18565 195: ok 18566 195: ok 18567 195: ok 18568 195: ok 18569 195: ok 18570 195: ok 18571 195: ok 18572 195: ok 18573 195: ok 18574 195: ok 18575 195: ok 18576 195: ok 18577 195: ok 18578 195: ok 18579 195: ok 18580 195: ok 18581 195: ok 18582 195: ok 18583 195: ok 18584 195: ok 18585 195: ok 18586 195: ok 18587 195: ok 18588 195: ok 18589 195: ok 18590 195: ok 18591 195: ok 18592 195: ok 18593 195: ok 18594 195: ok 18595 195: ok 18596 195: ok 18597 195: ok 18598 195: ok 18599 195: ok 18600 195: ok 18601 195: ok 18602 195: ok 18603 195: ok 18604 195: ok 18605 195: ok 18606 195: ok 18607 195: ok 18608 195: ok 18609 195: ok 18610 195: ok 18611 195: ok 18612 195: ok 18613 195: ok 18614 195: ok 18615 195: ok 18616 195: ok 18617 195: ok 18618 195: ok 18619 195: ok 18620 195: ok 18621 195: ok 18622 195: ok 18623 195: ok 18624 195: ok 18625 195: ok 18626 195: ok 18627 195: ok 18628 195: ok 18629 195: ok 18630 195: ok 18631 195: ok 18632 195: ok 18633 195: ok 18634 195: ok 18635 195: ok 18636 195: ok 18637 195: ok 18638 195: ok 18639 195: ok 18640 195: ok 18641 195: ok 18642 195: ok 18643 195: ok 18644 195: ok 18645 195: ok 18646 195: ok 18647 195: ok 18648 195: ok 18649 195: ok 18650 195: ok 18651 195: ok 18652 195: ok 18653 195: ok 18654 195: ok 18655 195: ok 18656 195: ok 18657 195: ok 18658 195: ok 18659 195: ok 18660 195: ok 18661 195: ok 18662 195: ok 18663 195: ok 18664 195: ok 18665 195: ok 18666 195: ok 18667 195: ok 18668 195: ok 18669 195: ok 18670 195: ok 18671 195: ok 18672 195: ok 18673 195: ok 18674 195: ok 18675 195: ok 18676 195: ok 18677 195: ok 18678 195: ok 18679 195: ok 18680 195: ok 18681 195: ok 18682 195: ok 18683 195: ok 18684 195: ok 18685 195: ok 18686 195: ok 18687 195: ok 18688 195: ok 18689 195: ok 18690 195: ok 18691 195: ok 18692 195: ok 18693 195: ok 18694 195: ok 18695 195: ok 18696 195: ok 18697 195: ok 18698 195: ok 18699 195: ok 18700 195: ok 18701 195: ok 18702 195: ok 18703 195: ok 18704 195: ok 18705 195: ok 18706 195: ok 18707 195: ok 18708 195: ok 18709 195: ok 18710 195: ok 18711 195: ok 18712 195: ok 18713 195: ok 18714 195: ok 18715 195: ok 18716 195: ok 18717 195: ok 18718 195: ok 18719 195: ok 18720 195: ok 18721 195: ok 18722 195: ok 18723 195: ok 18724 195: ok 18725 195: ok 18726 195: ok 18727 195: ok 18728 195: ok 18729 195: ok 18730 195: ok 18731 195: ok 18732 195: ok 18733 195: ok 18734 195: ok 18735 195: ok 18736 195: ok 18737 195: ok 18738 195: ok 18739 195: ok 18740 195: ok 18741 195: ok 18742 195: ok 18743 195: ok 18744 195: ok 18745 195: ok 18746 195: ok 18747 195: ok 18748 195: ok 18749 195: ok 18750 195: ok 18751 195: ok 18752 195: ok 18753 195: ok 18754 195: ok 18755 195: ok 18756 195: ok 18757 195: ok 18758 195: ok 18759 195: ok 18760 195: ok 18761 195: ok 18762 195: ok 18763 195: ok 18764 195: ok 18765 195: ok 18766 195: ok 18767 195: ok 18768 195: ok 18769 195: ok 18770 195: ok 18771 195: ok 18772 195: ok 18773 195: ok 18774 195: ok 18775 195: ok 18776 195: ok 18777 195: ok 18778 195: ok 18779 195: ok 18780 195: ok 18781 195: ok 18782 195: ok 18783 195: ok 18784 195: ok 18785 195: ok 18786 195: ok 18787 195: ok 18788 195: ok 18789 195: ok 18790 195: ok 18791 195: ok 18792 195: ok 18793 195: ok 18794 195: ok 18795 195: ok 18796 195: ok 18797 195: ok 18798 195: ok 18799 195: ok 18800 195: ok 18801 195: ok 18802 195: ok 18803 195: ok 18804 195: ok 18805 195: ok 18806 195: ok 18807 195: ok 18808 195: ok 18809 195: ok 18810 195: ok 18811 195: ok 18812 195: ok 18813 195: ok 18814 195: ok 18815 195: ok 18816 195: ok 18817 195: ok 18818 195: ok 18819 195: ok 18820 195: ok 18821 195: ok 18822 195: ok 18823 195: ok 18824 195: ok 18825 195: ok 18826 195: ok 18827 195: ok 18828 195: ok 18829 195: ok 18830 195: ok 18831 195: ok 18832 195: ok 18833 195: ok 18834 195: ok 18835 195: ok 18836 195: ok 18837 195: ok 18838 195: ok 18839 195: ok 18840 195: ok 18841 195: ok 18842 195: ok 18843 195: ok 18844 195: ok 18845 195: ok 18846 195: ok 18847 195: ok 18848 195: ok 18849 195: ok 18850 195: ok 18851 195: ok 18852 195: ok 18853 195: ok 18854 195: ok 18855 195: ok 18856 195: ok 18857 195: ok 18858 195: ok 18859 195: ok 18860 195: ok 18861 195: ok 18862 195: ok 18863 195: ok 18864 195: ok 18865 195: ok 18866 195: ok 18867 195: ok 18868 195: ok 18869 195: ok 18870 195: ok 18871 195: ok 18872 195: ok 18873 195: ok 18874 195: ok 18875 195: ok 18876 195: ok 18877 195: ok 18878 195: ok 18879 195: ok 18880 195: ok 18881 195: ok 18882 195: ok 18883 195: ok 18884 195: ok 18885 195: ok 18886 195: ok 18887 195: ok 18888 195: ok 18889 195: ok 18890 195: ok 18891 195: ok 18892 195: ok 18893 195: ok 18894 195: ok 18895 195: ok 18896 195: ok 18897 195: ok 18898 195: ok 18899 195: ok 18900 195: ok 18901 195: ok 18902 195: ok 18903 195: ok 18904 195: ok 18905 195: ok 18906 195: ok 18907 195: ok 18908 195: ok 18909 195: ok 18910 195: ok 18911 195: ok 18912 195: ok 18913 195: ok 18914 195: ok 18915 195: ok 18916 195: ok 18917 195: ok 18918 195: ok 18919 195: ok 18920 195: ok 18921 195: ok 18922 195: ok 18923 195: ok 18924 195: ok 18925 195: ok 18926 195: ok 18927 195: ok 18928 195: ok 18929 195: ok 18930 195: ok 18931 195: ok 18932 195: ok 18933 195: ok 18934 195: ok 18935 195: ok 18936 195: ok 18937 195: ok 18938 195: ok 18939 195: ok 18940 195: ok 18941 195: ok 18942 195: ok 18943 195: ok 18944 195: ok 18945 195: ok 18946 195: ok 18947 195: ok 18948 195: ok 18949 195: ok 18950 195: ok 18951 195: ok 18952 195: ok 18953 195: ok 18954 195: ok 18955 195: ok 18956 195: ok 18957 195: ok 18958 195: ok 18959 195: ok 18960 195: ok 18961 195: ok 18962 195: ok 18963 195: ok 18964 195: ok 18965 195: ok 18966 195: ok 18967 195: ok 18968 195: ok 18969 195: ok 18970 195: ok 18971 195: ok 18972 195: ok 18973 195: ok 18974 195: ok 18975 195: ok 18976 195: ok 18977 195: ok 18978 195: ok 18979 195: ok 18980 195: ok 18981 195: ok 18982 195: ok 18983 195: ok 18984 195: ok 18985 195: ok 18986 195: ok 18987 195: ok 18988 195: ok 18989 195: ok 18990 195: ok 18991 195: ok 18992 195: ok 18993 195: ok 18994 195: ok 18995 195: ok 18996 195: ok 18997 195: ok 18998 195: ok 18999 195: ok 19000 195: ok 19001 195: ok 19002 195: ok 19003 195: ok 19004 195: ok 19005 195: ok 19006 195: ok 19007 195: ok 19008 195: ok 19009 195: ok 19010 195: ok 19011 195: ok 19012 195: ok 19013 195: ok 19014 195: ok 19015 195: ok 19016 195: ok 19017 195: ok 19018 195: ok 19019 195: ok 19020 195: ok 19021 195: ok 19022 195: ok 19023 195: ok 19024 195: ok 19025 195: ok 19026 195: ok 19027 195: ok 19028 195: ok 19029 195: ok 19030 195: ok 19031 195: ok 19032 195: ok 19033 195: ok 19034 195: ok 19035 195: ok 19036 195: ok 19037 195: ok 19038 195: ok 19039 195: ok 19040 195: ok 19041 195: ok 19042 195: ok 19043 195: ok 19044 195: ok 19045 195: ok 19046 195: ok 19047 195: ok 19048 195: ok 19049 195: ok 19050 195: ok 19051 195: ok 19052 195: ok 19053 195: ok 19054 195: ok 19055 195: ok 19056 195: ok 19057 195: ok 19058 195: ok 19059 195: ok 19060 195: ok 19061 195: ok 19062 195: ok 19063 195: ok 19064 195: ok 19065 195: ok 19066 195: ok 19067 195: ok 19068 195: ok 19069 195: ok 19070 195: ok 19071 195: ok 19072 195: ok 19073 195: ok 19074 195: ok 19075 195: ok 19076 195: ok 19077 195: ok 19078 195: ok 19079 195: ok 19080 195: ok 19081 195: ok 19082 195: ok 19083 195: ok 19084 195: ok 19085 195: ok 19086 195: ok 19087 195: ok 19088 195: ok 19089 195: ok 19090 195: ok 19091 195: ok 19092 195: ok 19093 195: ok 19094 195: ok 19095 195: ok 19096 195: ok 19097 195: ok 19098 195: ok 19099 195: ok 19100 195: ok 19101 195: ok 19102 195: ok 19103 195: ok 19104 195: ok 19105 195: ok 19106 195: ok 19107 195: ok 19108 195: ok 19109 195: ok 19110 195: ok 19111 195: ok 19112 195: ok 19113 195: ok 19114 195: ok 19115 195: ok 19116 195: ok 19117 195: ok 19118 195: ok 19119 195: ok 19120 195: ok 19121 195: ok 19122 195: ok 19123 195: ok 19124 195: ok 19125 195: ok 19126 195: ok 19127 195: ok 19128 195: ok 19129 195: ok 19130 195: ok 19131 195: ok 19132 195: ok 19133 195: ok 19134 195: ok 19135 195: ok 19136 195: ok 19137 195: ok 19138 195: ok 19139 195: ok 19140 195: ok 19141 195: ok 19142 195: ok 19143 195: ok 19144 195: ok 19145 195: ok 19146 195: ok 19147 195: ok 19148 195: ok 19149 195: ok 19150 195: ok 19151 195: ok 19152 195: ok 19153 195: ok 19154 195: ok 19155 195: ok 19156 195: ok 19157 195: ok 19158 195: ok 19159 195: ok 19160 195: ok 19161 195: ok 19162 195: ok 19163 195: ok 19164 195: ok 19165 195: ok 19166 195: ok 19167 195: ok 19168 195: ok 19169 195: ok 19170 195: ok 19171 195: ok 19172 195: ok 19173 195: ok 19174 195: ok 19175 195: ok 19176 195: ok 19177 195: ok 19178 195: ok 19179 195: ok 19180 195: ok 19181 195: ok 19182 195: ok 19183 195: ok 19184 195: ok 19185 195: ok 19186 195: ok 19187 195: ok 19188 195: ok 19189 195: ok 19190 195: ok 19191 195: ok 19192 195: ok 19193 195: ok 19194 195: ok 19195 195: ok 19196 195: ok 19197 195: ok 19198 195: ok 19199 195: ok 19200 195: ok 19201 195: ok 19202 195: ok 19203 195: ok 19204 195: ok 19205 195: ok 19206 195: ok 19207 195: ok 19208 195: ok 19209 195: ok 19210 195: ok 19211 195: ok 19212 195: ok 19213 195: ok 19214 195: ok 19215 195: ok 19216 195: ok 19217 195: ok 19218 195: ok 19219 195: ok 19220 195: ok 19221 195: ok 19222 195: ok 19223 195: ok 19224 195: ok 19225 195: ok 19226 195: ok 19227 195: ok 19228 195: ok 19229 195: ok 19230 195: ok 19231 195: ok 19232 195: ok 19233 195: ok 19234 195: ok 19235 195: ok 19236 195: ok 19237 195: ok 19238 195: ok 19239 195: ok 19240 195: ok 19241 195: ok 19242 195: ok 19243 195: ok 19244 195: ok 19245 195: ok 19246 195: ok 19247 195: ok 19248 195: ok 19249 195: ok 19250 195: ok 19251 195: ok 19252 195: ok 19253 195: ok 19254 195: ok 19255 195: ok 19256 195: ok 19257 195: ok 19258 195: ok 19259 195: ok 19260 195: ok 19261 195: ok 19262 195: ok 19263 195: ok 19264 195: ok 19265 195: ok 19266 195: ok 19267 195: ok 19268 195: ok 19269 195: ok 19270 195: ok 19271 195: ok 19272 195: ok 19273 195: ok 19274 195: ok 19275 195: ok 19276 195: ok 19277 195: ok 19278 195: ok 19279 195: ok 19280 195: ok 19281 195: ok 19282 195: ok 19283 195: ok 19284 195: ok 19285 195: ok 19286 195: ok 19287 195: ok 19288 195: ok 19289 195: ok 19290 195: ok 19291 195: ok 19292 195: ok 19293 195: ok 19294 195: ok 19295 195: ok 19296 195: ok 19297 195: ok 19298 195: ok 19299 195: ok 19300 195: ok 19301 195: ok 19302 195: ok 19303 195: ok 19304 195: ok 19305 195: ok 19306 195: ok 19307 195: ok 19308 195: ok 19309 195: ok 19310 195: ok 19311 195: ok 19312 195: ok 19313 195: ok 19314 195: ok 19315 195: ok 19316 195: ok 19317 195: ok 19318 195: ok 19319 195: ok 19320 195: ok 19321 195: ok 19322 195: ok 19323 195: ok 19324 195: ok 19325 195: ok 19326 195: ok 19327 195: ok 19328 195: ok 19329 195: ok 19330 195: ok 19331 195: ok 19332 195: ok 19333 195: ok 19334 195: ok 19335 195: ok 19336 195: ok 19337 195: ok 19338 195: ok 19339 195: ok 19340 195: ok 19341 195: ok 19342 195: ok 19343 195: ok 19344 195: ok 19345 195: ok 19346 195: ok 19347 195: ok 19348 195: ok 19349 195: ok 19350 195: ok 19351 195: ok 19352 195: ok 19353 195: ok 19354 195: ok 19355 195: ok 19356 195: ok 19357 195: ok 19358 195: ok 19359 195: ok 19360 195: ok 19361 195: ok 19362 195: ok 19363 195: ok 19364 195: ok 19365 195: ok 19366 195: ok 19367 195: ok 19368 195: ok 19369 195: ok 19370 195: ok 19371 195: ok 19372 195: ok 19373 195: ok 19374 195: ok 19375 195: ok 19376 195: ok 19377 195: ok 19378 195: ok 19379 195: ok 19380 195: ok 19381 195: ok 19382 195: ok 19383 195: ok 19384 195: ok 19385 195: ok 19386 195: ok 19387 195: ok 19388 195: ok 19389 195: ok 19390 195: ok 19391 195: ok 19392 195: ok 19393 195: ok 19394 195: ok 19395 195: ok 19396 195: ok 19397 195: ok 19398 195: ok 19399 195: ok 19400 195: ok 19401 195: ok 19402 195: ok 19403 195: ok 19404 195: ok 19405 195: ok 19406 195: ok 19407 195: ok 19408 195: ok 19409 195: ok 19410 195: ok 19411 195: ok 19412 195: ok 19413 195: ok 19414 195: ok 19415 195: ok 19416 195: ok 19417 195: ok 19418 195: ok 19419 195: ok 19420 195: ok 19421 195: ok 19422 195: ok 19423 195: ok 19424 195: ok 19425 195: ok 19426 195: ok 19427 195: ok 19428 195: ok 19429 195: ok 19430 195: ok 19431 195: ok 19432 195: ok 19433 195: ok 19434 195: ok 19435 195: ok 19436 195: ok 19437 195: ok 19438 195: ok 19439 195: ok 19440 195: ok 19441 195: ok 19442 195: ok 19443 195: ok 19444 195: ok 19445 195: ok 19446 195: ok 19447 195: ok 19448 195: ok 19449 195: ok 19450 195: ok 19451 195: ok 19452 195: ok 19453 195: ok 19454 195: ok 19455 195: ok 19456 195: ok 19457 195: ok 19458 195: ok 19459 195: ok 19460 195: ok 19461 195: ok 19462 195: ok 19463 195: ok 19464 195: ok 19465 195: ok 19466 195: ok 19467 195: ok 19468 195: ok 19469 195: ok 19470 195: ok 19471 195: ok 19472 195: ok 19473 195: ok 19474 195: ok 19475 195: ok 19476 195: ok 19477 195: ok 19478 195: ok 19479 195: ok 19480 195: ok 19481 195: ok 19482 195: ok 19483 195: ok 19484 195: ok 19485 195: ok 19486 195: ok 19487 195: ok 19488 195: ok 19489 195: ok 19490 195: ok 19491 195: ok 19492 195: ok 19493 195: ok 19494 195: ok 19495 195: ok 19496 195: ok 19497 195: ok 19498 195: ok 19499 195: ok 19500 195: ok 19501 195: ok 19502 195: ok 19503 195: ok 19504 195: ok 19505 195: ok 19506 195: ok 19507 195: ok 19508 195: ok 19509 195: ok 19510 195: ok 19511 195: ok 19512 195: ok 19513 195: ok 19514 195: ok 19515 195: ok 19516 195: ok 19517 195: ok 19518 195: ok 19519 195: ok 19520 195: ok 19521 195: ok 19522 195: ok 19523 195: ok 19524 195: ok 19525 195: ok 19526 195: ok 19527 195: ok 19528 195: ok 19529 195: ok 19530 195: ok 19531 195: ok 19532 195: ok 19533 195: ok 19534 195: ok 19535 195: ok 19536 195: ok 19537 195: ok 19538 195: ok 19539 195: ok 19540 195: ok 19541 195: ok 19542 195: ok 19543 195: ok 19544 195: ok 19545 195: ok 19546 195: ok 19547 195: ok 19548 195: ok 19549 195: ok 19550 195: ok 19551 195: ok 19552 195: ok 19553 195: ok 19554 195: ok 19555 195: ok 19556 195: ok 19557 195: ok 19558 195: ok 19559 195: ok 19560 195: ok 19561 195: ok 19562 195: ok 19563 195: ok 19564 195: ok 19565 195: ok 19566 195: ok 19567 195: ok 19568 195: ok 19569 195: ok 19570 195: ok 19571 195: ok 19572 195: ok 19573 195: ok 19574 195: ok 19575 195: ok 19576 195: ok 19577 195: ok 19578 195: ok 19579 195: ok 19580 195: ok 19581 195: ok 19582 195: ok 19583 195: ok 19584 195: ok 19585 195: ok 19586 195: ok 19587 195: ok 19588 195: ok 19589 195: ok 19590 195: ok 19591 195: ok 19592 195: ok 19593 195: ok 19594 195: ok 19595 195: ok 19596 195: ok 19597 195: ok 19598 195: ok 19599 195: ok 19600 195: ok 19601 195: ok 19602 195: ok 19603 195: ok 19604 195: ok 19605 195: ok 19606 195: ok 19607 195: ok 19608 195: ok 19609 195: ok 19610 195: ok 19611 195: ok 19612 195: ok 19613 195: ok 19614 195: ok 19615 195: ok 19616 195: ok 19617 195: ok 19618 195: ok 19619 195: ok 19620 195: ok 19621 195: ok 19622 195: ok 19623 195: ok 19624 195: ok 19625 195: ok 19626 195: ok 19627 195: ok 19628 195: ok 19629 195: ok 19630 195: ok 19631 195: ok 19632 195: ok 19633 195: ok 19634 195: ok 19635 195: ok 19636 195: ok 19637 195: ok 19638 195: ok 19639 195: ok 19640 195: ok 19641 195: ok 19642 195: ok 19643 195: ok 19644 195: ok 19645 195: ok 19646 195: ok 19647 195: ok 19648 195: ok 19649 195: ok 19650 195: ok 19651 195: ok 19652 195: ok 19653 195: ok 19654 195: ok 19655 195: ok 19656 195: ok 19657 195: ok 19658 195: ok 19659 195: ok 19660 195: ok 19661 195: ok 19662 195: ok 19663 195: ok 19664 195: ok 19665 195: ok 19666 195: ok 19667 195: ok 19668 195: ok 19669 195: ok 19670 195: ok 19671 195: ok 19672 195: ok 19673 195: ok 19674 195: ok 19675 195: ok 19676 195: ok 19677 195: ok 19678 195: ok 19679 195: ok 19680 195: ok 19681 195: ok 19682 195: ok 19683 195: ok 19684 195: ok 19685 195: ok 19686 195: ok 19687 195: ok 19688 195: ok 19689 195: ok 19690 195: ok 19691 195: ok 19692 195: ok 19693 195: ok 19694 195: ok 19695 195: ok 19696 195: ok 19697 195: ok 19698 195: ok 19699 195: ok 19700 195: ok 19701 195: ok 19702 195: ok 19703 195: ok 19704 195: ok 19705 195: ok 19706 195: ok 19707 195: ok 19708 195: ok 19709 195: ok 19710 195: ok 19711 195: ok 19712 195: ok 19713 195: ok 19714 195: ok 19715 195: ok 19716 195: ok 19717 195: ok 19718 195: ok 19719 195: ok 19720 195: ok 19721 195: ok 19722 195: ok 19723 195: ok 19724 195: ok 19725 195: ok 19726 195: ok 19727 195: ok 19728 195: ok 19729 195: ok 19730 195: ok 19731 195: ok 19732 195: ok 19733 195: ok 19734 195: ok 19735 195: ok 19736 195: ok 19737 195: ok 19738 195: ok 19739 195: ok 19740 195: ok 19741 195: ok 19742 195: ok 19743 195: ok 19744 195: ok 19745 195: ok 19746 195: ok 19747 195: ok 19748 195: ok 19749 195: ok 19750 195: ok 19751 195: ok 19752 195: ok 19753 195: ok 19754 195: ok 19755 195: ok 19756 195: ok 19757 195: ok 19758 195: ok 19759 195: ok 19760 195: ok 19761 195: ok 19762 195: ok 19763 195: ok 19764 195: ok 19765 195: ok 19766 195: ok 19767 195: ok 19768 195: ok 19769 195: ok 19770 195: ok 19771 195: ok 19772 195: ok 19773 195: ok 19774 195: ok 19775 195: ok 19776 195: ok 19777 195: ok 19778 195: ok 19779 195: ok 19780 195: ok 19781 195: ok 19782 195: ok 19783 195: ok 19784 195: ok 19785 195: ok 19786 195: ok 19787 195: ok 19788 195: ok 19789 195: ok 19790 195: ok 19791 195: ok 19792 195: ok 19793 195: ok 19794 195: ok 19795 195: ok 19796 195: ok 19797 195: ok 19798 195: ok 19799 195: ok 19800 195: ok 19801 195: ok 19802 195: ok 19803 195: ok 19804 195: ok 19805 195: ok 19806 195: ok 19807 195: ok 19808 195: ok 19809 195: ok 19810 195: ok 19811 195: ok 19812 195: ok 19813 195: ok 19814 195: ok 19815 195: ok 19816 195: ok 19817 195: ok 19818 195: ok 19819 195: ok 19820 195: ok 19821 195: ok 19822 195: ok 19823 195: ok 19824 195: ok 19825 195: ok 19826 195: ok 19827 195: ok 19828 195: ok 19829 195: ok 19830 195: ok 19831 195: ok 19832 195: ok 19833 195: ok 19834 195: ok 19835 195: ok 19836 195: ok 19837 195: ok 19838 195: ok 19839 195: ok 19840 195: ok 19841 195: ok 19842 195: ok 19843 195: ok 19844 195: ok 19845 195: ok 19846 195: ok 19847 195: ok 19848 195: ok 19849 195: ok 19850 195: ok 19851 195: ok 19852 195: ok 19853 195: ok 19854 195: ok 19855 195: ok 19856 195: ok 19857 195: ok 19858 195: ok 19859 195: ok 19860 195: ok 19861 195: ok 19862 195: ok 19863 195: ok 19864 195: ok 19865 195: ok 19866 195: ok 19867 195: ok 19868 195: ok 19869 195: ok 19870 195: ok 19871 195: ok 19872 195: ok 19873 195: ok 19874 195: ok 19875 195: ok 19876 195: ok 19877 195: ok 19878 195: ok 19879 195: ok 19880 195: ok 19881 195: ok 19882 195: ok 19883 195: ok 19884 195: ok 19885 195: ok 19886 195: ok 19887 195: ok 19888 195: ok 19889 195: ok 19890 195: ok 19891 195: ok 19892 195: ok 19893 195: ok 19894 195: ok 19895 195: ok 19896 195: ok 19897 195: ok 19898 195: ok 19899 195: ok 19900 195: ok 19901 195: ok 19902 195: ok 19903 195: ok 19904 195: ok 19905 195: ok 19906 195: ok 19907 195: ok 19908 195: ok 19909 195: ok 19910 195: ok 19911 195: ok 19912 195: ok 19913 195: ok 19914 195: ok 19915 195: ok 19916 195: ok 19917 195: ok 19918 195: ok 19919 195: ok 19920 195: ok 19921 195: ok 19922 195: ok 19923 195: ok 19924 195: ok 19925 195: ok 19926 195: ok 19927 195: ok 19928 195: ok 19929 195: ok 19930 195: ok 19931 195: ok 19932 195: ok 19933 195: ok 19934 195: ok 19935 195: ok 19936 195: ok 19937 195: ok 19938 195: ok 19939 195: ok 19940 195: ok 19941 195: ok 19942 195: ok 19943 195: ok 19944 195: ok 19945 195: ok 19946 195: ok 19947 195: ok 19948 195: ok 19949 195: ok 19950 195: ok 19951 195: ok 19952 195: ok 19953 195: ok 19954 195: ok 19955 195: ok 19956 195: ok 19957 195: ok 19958 195: ok 19959 195: ok 19960 195: ok 19961 195: ok 19962 195: ok 19963 195: ok 19964 195: ok 19965 195: ok 19966 195: ok 19967 195: ok 19968 195: ok 19969 195: ok 19970 195: ok 19971 195: ok 19972 195: ok 19973 195: ok 19974 195: ok 19975 195: ok 19976 195: ok 19977 195: ok 19978 195: ok 19979 195: ok 19980 195: ok 19981 195: ok 19982 195: ok 19983 195: ok 19984 195: ok 19985 195: ok 19986 195: ok 19987 195: ok 19988 195: ok 19989 195: ok 19990 195: ok 19991 195: ok 19992 195: ok 19993 195: ok 19994 195: ok 19995 195: ok 19996 195: ok 19997 195: ok 19998 195: ok 19999 195: ok 20000 195: ok 20001 195: ok 20002 195: ok 20003 195: ok 20004 195: ok 20005 195: ok 20006 195: ok 20007 195: ok 20008 195: ok 20009 195: ok 20010 195: ok 20011 195: ok 20012 195: ok 20013 195: ok 20014 195: ok 20015 195: ok 20016 195: ok 20017 195: ok 20018 195: ok 20019 195: ok 20020 195: ok 20021 195: ok 20022 195: ok 20023 195: ok 20024 195: ok 20025 195: ok 20026 195: ok 20027 195: ok 20028 195: ok 20029 195: ok 20030 195: ok 20031 195: ok 20032 195: ok 20033 195: ok 20034 195: ok 20035 195: ok 20036 195: ok 20037 195: ok 20038 195: ok 20039 195: ok 20040 195: ok 20041 195: ok 20042 195: ok 20043 195: ok 20044 195: ok 20045 195: ok 20046 195: ok 20047 195: ok 20048 195: ok 20049 195: ok 20050 195: ok 20051 195: ok 20052 195: ok 20053 195: ok 20054 195: ok 20055 195: ok 20056 195: ok 20057 195: ok 20058 195: ok 20059 195: ok 20060 195: ok 20061 195: ok 20062 195: ok 20063 195: ok 20064 195: ok 20065 195: ok 20066 195: ok 20067 195: ok 20068 195: ok 20069 195: ok 20070 195: ok 20071 195: ok 20072 195: ok 20073 195: ok 20074 195: ok 20075 195: ok 20076 195: ok 20077 195: ok 20078 195: ok 20079 195: ok 20080 195: ok 20081 195: ok 20082 195: ok 20083 195: ok 20084 195: ok 20085 195: ok 20086 195: ok 20087 195: ok 20088 195: ok 20089 195: ok 20090 195: ok 20091 195: ok 20092 195: ok 20093 195: ok 20094 195: ok 20095 195: ok 20096 195: ok 20097 195: ok 20098 195: ok 20099 195: ok 20100 195: ok 20101 195: ok 20102 195: ok 20103 195: ok 20104 195: ok 20105 195: ok 20106 195: ok 20107 195: ok 20108 195: ok 20109 195: ok 20110 195: ok 20111 195: ok 20112 195: ok 20113 195: ok 20114 195: ok 20115 195: ok 20116 195: ok 20117 195: ok 20118 195: ok 20119 195: ok 20120 195: ok 20121 195: ok 20122 195: ok 20123 195: ok 20124 195: ok 20125 195: ok 20126 195: ok 20127 195: ok 20128 195: ok 20129 195: ok 20130 195: ok 20131 195: ok 20132 195: ok 20133 195: ok 20134 195: ok 20135 195: ok 20136 195: ok 20137 195: ok 20138 195: ok 20139 195: ok 20140 195: ok 20141 195: ok 20142 195: ok 20143 195: ok 20144 195: ok 20145 195: ok 20146 195: ok 20147 195: ok 20148 195: ok 20149 195: ok 20150 195: ok 20151 195: ok 20152 195: ok 20153 195: ok 20154 195: ok 20155 195: ok 20156 195: ok 20157 195: ok 20158 195: ok 20159 195: ok 20160 195: ok 20161 195: ok 20162 195: ok 20163 195: ok 20164 195: ok 20165 195: ok 20166 195: ok 20167 195: ok 20168 195: ok 20169 195: ok 20170 195: ok 20171 195: ok 20172 195: ok 20173 195: ok 20174 195: ok 20175 195: ok 20176 195: ok 20177 195: ok 20178 195: ok 20179 195: ok 20180 195: ok 20181 195: ok 20182 195: ok 20183 195: ok 20184 195: ok 20185 195: ok 20186 195: ok 20187 195: ok 20188 195: ok 20189 195: ok 20190 195: ok 20191 195: ok 20192 195: ok 20193 195: ok 20194 195: ok 20195 195: ok 20196 195: ok 20197 195: ok 20198 195: ok 20199 195: ok 20200 195: ok 20201 195: ok 20202 195: ok 20203 195: ok 20204 195: ok 20205 195: ok 20206 195: ok 20207 195: ok 20208 195: ok 20209 195: ok 20210 195: ok 20211 195: ok 20212 195: ok 20213 195: ok 20214 195: ok 20215 195: ok 20216 195: ok 20217 195: ok 20218 195: ok 20219 195: ok 20220 195: ok 20221 195: ok 20222 195: ok 20223 195: ok 20224 195: ok 20225 195: ok 20226 195: ok 20227 195: ok 20228 195: ok 20229 195: ok 20230 195: ok 20231 195: ok 20232 195: ok 20233 195: ok 20234 195: ok 20235 195: ok 20236 195: ok 20237 195: ok 20238 195: ok 20239 195: ok 20240 195: ok 20241 195: ok 20242 195: ok 20243 195: ok 20244 195: ok 20245 195: ok 20246 195: ok 20247 195: ok 20248 195: ok 20249 195: ok 20250 195: ok 20251 195: ok 20252 195: ok 20253 195: ok 20254 195: ok 20255 195: ok 20256 195: ok 20257 195: ok 20258 195: ok 20259 195: ok 20260 195: ok 20261 195: ok 20262 195: ok 20263 195: ok 20264 195: ok 20265 195: ok 20266 195: ok 20267 195: ok 20268 195: ok 20269 195: ok 20270 195: ok 20271 195: ok 20272 195: ok 20273 195: ok 20274 195: ok 20275 195: ok 20276 195: ok 20277 195: ok 20278 195: ok 20279 195: ok 20280 195: ok 20281 195: ok 20282 195: ok 20283 195: ok 20284 195: ok 20285 195: ok 20286 195: ok 20287 195: ok 20288 195: ok 20289 195: ok 20290 195: ok 20291 195: ok 20292 195: ok 20293 195: ok 20294 195: ok 20295 195: ok 20296 195: ok 20297 195: ok 20298 195: ok 20299 195: ok 20300 195: ok 20301 195: ok 20302 195: ok 20303 195: ok 20304 195: ok 20305 195: ok 20306 195: ok 20307 195: ok 20308 195: ok 20309 195: ok 20310 195: ok 20311 195: ok 20312 195: ok 20313 195: ok 20314 195: ok 20315 195: ok 20316 195: ok 20317 195: ok 20318 195: ok 20319 195: ok 20320 195: ok 20321 195: ok 20322 195: ok 20323 195: ok 20324 195: ok 20325 195: ok 20326 195: ok 20327 195: ok 20328 195: ok 20329 195: ok 20330 195: ok 20331 195: ok 20332 195: ok 20333 195: ok 20334 195: ok 20335 195: ok 20336 195: ok 20337 195: ok 20338 195: ok 20339 195: ok 20340 195: ok 20341 195: ok 20342 195: ok 20343 195: ok 20344 195: ok 20345 195: ok 20346 195: ok 20347 195: ok 20348 195: ok 20349 195: ok 20350 195: ok 20351 195: ok 20352 195: ok 20353 195: ok 20354 195: ok 20355 195: ok 20356 195: ok 20357 195: ok 20358 195: ok 20359 195: ok 20360 195: ok 20361 195: ok 20362 195: ok 20363 195: ok 20364 195: ok 20365 195: ok 20366 195: ok 20367 195: ok 20368 195: ok 20369 195: ok 20370 195: ok 20371 195: ok 20372 195: ok 20373 195: ok 20374 195: ok 20375 195: ok 20376 195: ok 20377 195: ok 20378 195: ok 20379 195: ok 20380 195: ok 20381 195: ok 20382 195: ok 20383 195: ok 20384 195: ok 20385 195: ok 20386 195: ok 20387 195: ok 20388 195: ok 20389 195: ok 20390 195: ok 20391 195: ok 20392 195: ok 20393 195: ok 20394 195: ok 20395 195: ok 20396 195: ok 20397 195: ok 20398 195: ok 20399 195: ok 20400 195: ok 20401 195: ok 20402 195: ok 20403 195: ok 20404 195: ok 20405 195: ok 20406 195: ok 20407 195: ok 20408 195: ok 20409 195: ok 20410 195: ok 20411 195: ok 20412 195: ok 20413 195: ok 20414 195: ok 20415 195: ok 20416 195: ok 20417 195: ok 20418 195: ok 20419 195: ok 20420 195: ok 20421 195: ok 20422 195: ok 20423 195: ok 20424 195: ok 20425 195: ok 20426 195: ok 20427 195: ok 20428 195: ok 20429 195: ok 20430 195: ok 20431 195: ok 20432 195: ok 20433 195: ok 20434 195: ok 20435 195: ok 20436 195: ok 20437 195: ok 20438 195: ok 20439 195: ok 20440 195: ok 20441 195: ok 20442 195: ok 20443 195: ok 20444 195: ok 20445 195: ok 20446 195: ok 20447 195: ok 20448 195: ok 20449 195: ok 20450 195: ok 20451 195: ok 20452 195: ok 20453 195: ok 20454 195: ok 20455 195: ok 20456 195: ok 20457 195: ok 20458 195: ok 20459 195: ok 20460 195: ok 20461 195: ok 20462 195: ok 20463 195: ok 20464 195: ok 20465 195: ok 20466 195: ok 20467 195: ok 20468 195: ok 20469 195: ok 20470 195: ok 20471 195: ok 20472 195: ok 20473 195: ok 20474 195: ok 20475 195: ok 20476 195: ok 20477 195: ok 20478 195: ok 20479 195: ok 20480 195: ok 20481 195: ok 20482 195: ok 20483 195: ok 20484 195: ok 20485 195: ok 20486 195: ok 20487 195: ok 20488 195: ok 20489 195: ok 20490 195: ok 20491 195: ok 20492 195: ok 20493 195: ok 20494 195: ok 20495 195: ok 20496 195: ok 20497 195: ok 20498 195: ok 20499 195: ok 20500 195: ok 20501 195: ok 20502 195: ok 20503 195: ok 20504 195: ok 20505 195: ok 20506 195: ok 20507 195: ok 20508 195: ok 20509 195: ok 20510 195: ok 20511 195: ok 20512 195: ok 20513 195: ok 20514 195: ok 20515 195: ok 20516 195: ok 20517 195: ok 20518 195: ok 20519 195: ok 20520 195: ok 20521 195: ok 20522 195: ok 20523 195: ok 20524 195: ok 20525 195: ok 20526 195: ok 20527 195: ok 20528 195: ok 20529 195: ok 20530 195: ok 20531 195: ok 20532 195: ok 20533 195: ok 20534 195: ok 20535 195: ok 20536 195: ok 20537 195: ok 20538 195: ok 20539 195: ok 20540 195: ok 20541 195: ok 20542 195: ok 20543 195: ok 20544 195: ok 20545 195: ok 20546 195: ok 20547 195: ok 20548 195: ok 20549 195: ok 20550 195: ok 20551 195: ok 20552 195: ok 20553 195: ok 20554 195: ok 20555 195: ok 20556 195: ok 20557 195: ok 20558 195: ok 20559 195: ok 20560 195: ok 20561 195: ok 20562 195: ok 20563 195: ok 20564 195: ok 20565 195: ok 20566 195: ok 20567 195: ok 20568 195: ok 20569 195: ok 20570 195: ok 20571 195: ok 20572 195: ok 20573 195: ok 20574 195: ok 20575 195: ok 20576 195: ok 20577 195: ok 20578 195: ok 20579 195: ok 20580 195: ok 20581 195: ok 20582 195: ok 20583 195: ok 20584 195: ok 20585 195: ok 20586 195: ok 20587 195: ok 20588 195: ok 20589 195: ok 20590 195: ok 20591 195: ok 20592 195: ok 20593 195: ok 20594 195: ok 20595 195: ok 20596 195: ok 20597 195: ok 20598 195: ok 20599 195: ok 20600 195: ok 20601 195: ok 20602 195: ok 20603 195: ok 20604 195: ok 20605 195: ok 20606 195: ok 20607 195: ok 20608 195: ok 20609 195: ok 20610 195: ok 20611 195: ok 20612 195: ok 20613 195: ok 20614 195: ok 20615 195: ok 20616 195: ok 20617 195: ok 20618 195: ok 20619 195: ok 20620 195: ok 20621 195: ok 20622 195: ok 20623 195: ok 20624 195: ok 20625 195: ok 20626 195: ok 20627 195: ok 20628 195: ok 20629 195: ok 20630 195: ok 20631 195: ok 20632 195: ok 20633 195: ok 20634 195: ok 20635 195: ok 20636 195: ok 20637 195: ok 20638 195: ok 20639 195: ok 20640 195: ok 20641 195: ok 20642 195: ok 20643 195: ok 20644 195: ok 20645 195: ok 20646 195: ok 20647 195: ok 20648 195: ok 20649 195: ok 20650 195: ok 20651 195: ok 20652 195: ok 20653 195: ok 20654 195: ok 20655 195: ok 20656 195: ok 20657 195: ok 20658 195: ok 20659 195: ok 20660 195: ok 20661 195: ok 20662 195: ok 20663 195: ok 20664 195: ok 20665 195: ok 20666 195: ok 20667 195: ok 20668 195: ok 20669 195: ok 20670 195: ok 20671 195: ok 20672 195: ok 20673 195: ok 20674 195: ok 20675 195: ok 20676 195: ok 20677 195: ok 20678 195: ok 20679 195: ok 20680 195: ok 20681 195: ok 20682 195: ok 20683 195: ok 20684 195: ok 20685 195: ok 20686 195: ok 20687 195: ok 20688 195: ok 20689 195: ok 20690 195: ok 20691 195: ok 20692 195: ok 20693 195: ok 20694 195: ok 20695 195: ok 20696 195: ok 20697 195: ok 20698 195: ok 20699 195: ok 20700 195: ok 20701 195: ok 20702 195: ok 20703 195: ok 20704 195: ok 20705 195: ok 20706 195: ok 20707 195: ok 20708 195: ok 20709 195: ok 20710 195: ok 20711 195: ok 20712 195: ok 20713 195: ok 20714 195: ok 20715 195: ok 20716 195: ok 20717 195: ok 20718 195: ok 20719 195: ok 20720 195: ok 20721 195: ok 20722 195: ok 20723 195: ok 20724 195: ok 20725 195: ok 20726 195: ok 20727 195: ok 20728 195: ok 20729 195: ok 20730 195: ok 20731 195: ok 20732 195: ok 20733 195: ok 20734 195: ok 20735 195: ok 20736 195: ok 20737 195: ok 20738 195: ok 20739 195: ok 20740 195: ok 20741 195: ok 20742 195: ok 20743 195: ok 20744 195: ok 20745 195: ok 20746 195: ok 20747 195: ok 20748 195: ok 20749 195: ok 20750 195: ok 20751 195: ok 20752 195: ok 20753 195: ok 20754 195: ok 20755 195: ok 20756 195: ok 20757 195: ok 20758 195: ok 20759 195: ok 20760 195: ok 20761 195: ok 20762 195: ok 20763 195: ok 20764 195: ok 20765 195: ok 20766 195: ok 20767 195: ok 20768 195: ok 20769 195: ok 20770 195: ok 20771 195: ok 20772 195: ok 20773 195: ok 20774 195: ok 20775 195: ok 20776 195: ok 20777 195: ok 20778 195: ok 20779 195: ok 20780 195: ok 20781 195: ok 20782 195: ok 20783 195: ok 20784 195: ok 20785 195: ok 20786 195: ok 20787 195: ok 20788 195: ok 20789 195: ok 20790 195: ok 20791 195: ok 20792 195: ok 20793 195: ok 20794 195: ok 20795 195: ok 20796 195: ok 20797 195: ok 20798 195: ok 20799 195: ok 20800 195: ok 20801 195: ok 20802 195: ok 20803 195: ok 20804 195: ok 20805 195: ok 20806 195: ok 20807 195: ok 20808 195: ok 20809 195: ok 20810 195: ok 20811 195: ok 20812 195: ok 20813 195: ok 20814 195: ok 20815 195: ok 20816 195: ok 20817 195: ok 20818 195: ok 20819 195: ok 20820 195: ok 20821 195: ok 20822 195: ok 20823 195: ok 20824 195: ok 20825 195: ok 20826 195: ok 20827 195: ok 20828 195: ok 20829 195: ok 20830 195: ok 20831 195: ok 20832 195: ok 20833 195: ok 20834 195: ok 20835 195: ok 20836 195: ok 20837 195: ok 20838 195: ok 20839 195: ok 20840 195: ok 20841 195: ok 20842 195: ok 20843 195: ok 20844 195: ok 20845 195: ok 20846 195: ok 20847 195: ok 20848 195: ok 20849 195: ok 20850 195: ok 20851 195: ok 20852 195: ok 20853 195: ok 20854 195: ok 20855 195: ok 20856 195: ok 20857 195: ok 20858 195: ok 20859 195: ok 20860 195: ok 20861 195: ok 20862 195: ok 20863 195: ok 20864 195: ok 20865 195: ok 20866 195: ok 20867 195: ok 20868 195: ok 20869 195: ok 20870 195: ok 20871 195: ok 20872 195: ok 20873 195: ok 20874 195: ok 20875 195: ok 20876 195: ok 20877 195: ok 20878 195: ok 20879 195: ok 20880 195: ok 20881 195: ok 20882 195: ok 20883 195: ok 20884 195: ok 20885 195: ok 20886 195: ok 20887 195: ok 20888 195: ok 20889 195: ok 20890 195: ok 20891 195: ok 20892 195: ok 20893 195: ok 20894 195: ok 20895 195: ok 20896 195: ok 20897 195: ok 20898 195: ok 20899 195: ok 20900 195: ok 20901 195: ok 20902 195: ok 20903 195: ok 20904 195: ok 20905 195: ok 20906 195: ok 20907 195: ok 20908 195: ok 20909 195: ok 20910 195: ok 20911 195: ok 20912 195: ok 20913 195: ok 20914 195: ok 20915 195: ok 20916 195: ok 20917 195: ok 20918 195: ok 20919 195: ok 20920 195: ok 20921 195: ok 20922 195: ok 20923 195: ok 20924 195: ok 20925 195: ok 20926 195: ok 20927 195: ok 20928 195: ok 20929 195: ok 20930 195: ok 20931 195: ok 20932 195: ok 20933 195: ok 20934 195: ok 20935 195: ok 20936 195: ok 20937 195: ok 20938 195: ok 20939 195: ok 20940 195: ok 20941 195: ok 20942 195: ok 20943 195: ok 20944 195: ok 20945 195: ok 20946 195: ok 20947 195: ok 20948 195: ok 20949 195: ok 20950 195: ok 20951 195: ok 20952 195: ok 20953 195: ok 20954 195: ok 20955 195: ok 20956 195: ok 20957 195: ok 20958 195: ok 20959 195: ok 20960 195: ok 20961 195: ok 20962 195: ok 20963 195: ok 20964 195: ok 20965 195: ok 20966 195: ok 20967 195: ok 20968 195: ok 20969 195: ok 20970 195: ok 20971 195: ok 20972 195: ok 20973 195: ok 20974 195: ok 20975 195: ok 20976 195: ok 20977 195: ok 20978 195: ok 20979 195: ok 20980 195: ok 20981 195: ok 20982 195: ok 20983 195: ok 20984 195: ok 20985 195: ok 20986 195: ok 20987 195: ok 20988 195: ok 20989 195: ok 20990 195: ok 20991 195: ok 20992 195: ok 20993 195: ok 20994 195: ok 20995 195: ok 20996 195: ok 20997 195: ok 20998 195: ok 20999 195: ok 21000 195: ok 21001 195: ok 21002 195: ok 21003 195: ok 21004 195: ok 21005 195: ok 21006 195: ok 21007 195: ok 21008 195: ok 21009 195: ok 21010 195: ok 21011 195: ok 21012 195: ok 21013 195: ok 21014 195: ok 21015 195: ok 21016 195: ok 21017 195: ok 21018 195: ok 21019 195: ok 21020 195: ok 21021 195: ok 21022 195: ok 21023 195: ok 21024 195: ok 21025 195: ok 21026 195: ok 21027 195: ok 21028 195: ok 21029 195: ok 21030 195: ok 21031 195: ok 21032 195: ok 21033 195: ok 21034 195: ok 21035 195: ok 21036 195: ok 21037 195: ok 21038 195: ok 21039 195: ok 21040 195: ok 21041 195: ok 21042 195: ok 21043 195: ok 21044 195: ok 21045 195: ok 21046 195: ok 21047 195: ok 21048 195: ok 21049 195: ok 21050 195: ok 21051 195: ok 21052 195: ok 21053 195: ok 21054 195: ok 21055 195: ok 21056 195: ok 21057 195: ok 21058 195: ok 21059 195: ok 21060 195: ok 21061 195: ok 21062 195: ok 21063 195: ok 21064 195: ok 21065 195: ok 21066 195: ok 21067 195: ok 21068 195: ok 21069 195: ok 21070 195: ok 21071 195: ok 21072 195: ok 21073 195: ok 21074 195: ok 21075 195: ok 21076 195: ok 21077 195: ok 21078 195: ok 21079 195: ok 21080 195: ok 21081 195: ok 21082 195: ok 21083 195: ok 21084 195: ok 21085 195: ok 21086 195: ok 21087 195: ok 21088 195: ok 21089 195: ok 21090 195: ok 21091 195: ok 21092 195: ok 21093 195: ok 21094 195: ok 21095 195: ok 21096 195: ok 21097 195: ok 21098 195: ok 21099 195: ok 21100 195: ok 21101 195: ok 21102 195: ok 21103 195: ok 21104 195: ok 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22389 195: ok 22390 195: ok 22391 195: ok 22392 195: ok 22393 195: ok 22394 195: ok 22395 195: ok 22396 195: ok 22397 195: ok 22398 195: ok 22399 195: ok 22400 195: ok 22401 195: ok 22402 195: ok 22403 195: ok 22404 195: ok 22405 195: ok 22406 195: ok 22407 195: ok 22408 195: ok 22409 195: ok 22410 195: ok 22411 195: ok 22412 195: ok 22413 195: ok 22414 195: ok 22415 195: ok 22416 195: ok 22417 195: ok 22418 195: ok 22419 195: ok 22420 195: ok 22421 195: ok 22422 195: ok 22423 195: ok 22424 195: ok 22425 195: ok 22426 195: ok 22427 195: ok 22428 195: ok 22429 195: ok 22430 195: ok 22431 195: ok 22432 195: ok 22433 195: ok 22434 195: ok 22435 195: ok 22436 195: ok 22437 195: ok 22438 195: ok 22439 195: ok 22440 195: ok 22441 195: ok 22442 195: ok 22443 195: ok 22444 195: ok 22445 195: ok 22446 195: ok 22447 195: ok 22448 195: ok 22449 195: ok 22450 195: ok 22451 195: ok 22452 195: ok 22453 195: ok 22454 195: ok 22455 195: ok 22456 195: ok 22457 195: ok 22458 195: ok 22459 195: ok 22460 195: ok 22461 195: ok 22462 195: ok 22463 195: ok 22464 195: ok 22465 195: ok 22466 195: ok 22467 195: ok 22468 195: ok 22469 195: ok 22470 195: ok 22471 195: ok 22472 195: ok 22473 195: ok 22474 195: ok 22475 195: ok 22476 195: ok 22477 195: ok 22478 195: ok 22479 195: ok 22480 195: ok 22481 195: ok 22482 195: ok 22483 195: ok 22484 195: ok 22485 195: ok 22486 195: ok 22487 195: ok 22488 195: ok 22489 195: ok 22490 195: ok 22491 195: ok 22492 195: ok 22493 195: ok 22494 195: ok 22495 195: ok 22496 195: ok 22497 195: ok 22498 195: ok 22499 195: ok 22500 195: ok 22501 195: ok 22502 195: ok 22503 195: ok 22504 195: ok 22505 195: ok 22506 195: ok 22507 195: ok 22508 195: ok 22509 195: ok 22510 195: ok 22511 195: ok 22512 195: ok 22513 195: ok 22514 195: ok 22515 195: ok 22516 195: ok 22517 195: ok 22518 195: ok 22519 195: ok 22520 195: ok 22521 195: ok 22522 195: ok 22523 195: ok 22524 195: ok 22525 195: ok 22526 195: ok 22527 195: ok 22528 195: ok 22529 195: ok 22530 195: ok 22531 195: ok 22532 195: ok 22533 195: ok 22534 195: ok 22535 195: ok 22536 195: ok 22537 195: ok 22538 195: ok 22539 195: ok 22540 195: ok 22541 195: ok 22542 195: ok 22543 195: ok 22544 195: ok 22545 195: ok 22546 195: ok 22547 195: ok 22548 195: ok 22549 195: ok 22550 195: ok 22551 195: ok 22552 195: ok 22553 195: ok 22554 195: ok 22555 195: ok 22556 195: ok 22557 195: ok 22558 195: ok 22559 195: ok 22560 195: ok 22561 195: ok 22562 195: ok 22563 195: ok 22564 195: ok 22565 195: ok 22566 195: ok 22567 195: ok 22568 195: ok 22569 195: ok 22570 195: ok 22571 195: ok 22572 195: ok 22573 195: ok 22574 195: ok 22575 195: ok 22576 195: ok 22577 195: ok 22578 195: ok 22579 195: ok 22580 195: ok 22581 195: ok 22582 195: ok 22583 195: ok 22584 195: ok 22585 195: ok 22586 195: ok 22587 195: ok 22588 195: ok 22589 195: ok 22590 195: ok 22591 195: ok 22592 195: ok 22593 195: ok 22594 195: ok 22595 195: ok 22596 195: ok 22597 195: ok 22598 195: ok 22599 195: ok 22600 195: ok 22601 195: ok 22602 195: ok 22603 195: ok 22604 195: ok 22605 195: ok 22606 195: ok 22607 195: ok 22608 195: ok 22609 195: ok 22610 195: ok 22611 195: ok 22612 195: ok 22613 195: ok 22614 195: ok 22615 195: ok 22616 195: ok 22617 195: ok 22618 195: ok 22619 195: ok 22620 195: ok 22621 195: ok 22622 195: ok 22623 195: ok 22624 195: ok 22625 195: ok 22626 195: ok 22627 195: ok 22628 195: ok 22629 195: ok 22630 195: ok 22631 195: ok 22632 195: ok 22633 195: ok 22634 195: ok 22635 195: ok 22636 195: ok 22637 195: ok 22638 195: ok 22639 195: ok 22640 195: ok 22641 195: ok 22642 195: ok 22643 195: ok 22644 195: ok 22645 195: ok 22646 195: ok 22647 195: ok 22648 195: ok 22649 195: ok 22650 195: ok 22651 195: ok 22652 195: ok 22653 195: ok 22654 195: ok 22655 195: ok 22656 195: ok 22657 195: ok 22658 195: ok 22659 195: ok 22660 195: ok 22661 195: ok 22662 195: ok 22663 195: ok 22664 195: ok 22665 195: ok 22666 195: ok 22667 195: ok 22668 195: ok 22669 195: ok 22670 195: ok 22671 195: ok 22672 195: ok 22673 195: ok 22674 195: ok 22675 195: ok 22676 195: ok 22677 195: ok 22678 195: ok 22679 195: ok 22680 195: ok 22681 195: ok 22682 195: ok 22683 195: ok 22684 195: ok 22685 195: ok 22686 195: ok 22687 195: ok 22688 195: ok 22689 195: ok 22690 195: ok 22691 195: ok 22692 195: ok 22693 195: ok 22694 195: ok 22695 195: ok 22696 195: ok 22697 195: ok 22698 195: ok 22699 195: ok 22700 195: ok 22701 195: ok 22702 195: ok 22703 195: ok 22704 195: ok 22705 195: ok 22706 195: ok 22707 195: ok 22708 195: ok 22709 195: ok 22710 195: ok 22711 195: ok 22712 195: ok 22713 195: ok 22714 195: ok 22715 195: ok 22716 195: ok 22717 195: ok 22718 195: ok 22719 195: ok 22720 195: ok 22721 195: ok 22722 195: ok 22723 195: ok 22724 195: ok 22725 195: ok 22726 195: ok 22727 195: ok 22728 195: ok 22729 195: ok 22730 195: ok 22731 195: ok 22732 195: ok 22733 195: ok 22734 195: ok 22735 195: ok 22736 195: ok 22737 195: ok 22738 195: ok 22739 195: ok 22740 195: ok 22741 195: ok 22742 195: ok 22743 195: ok 22744 195: ok 22745 195: ok 22746 195: ok 22747 195: ok 22748 195: ok 22749 195: ok 22750 195: ok 22751 195: ok 22752 195: ok 22753 195: ok 22754 195: ok 22755 195: ok 22756 195: ok 22757 195: ok 22758 195: ok 22759 195: ok 22760 195: ok 22761 195: ok 22762 195: ok 22763 195: ok 22764 195: ok 22765 195: ok 22766 195: ok 22767 195: ok 22768 195: ok 22769 195: ok 22770 195: ok 22771 195: ok 22772 195: ok 22773 195: ok 22774 195: ok 22775 195: ok 22776 195: ok 22777 195: ok 22778 195: ok 22779 195: ok 22780 195: ok 22781 195: ok 22782 195: ok 22783 195: ok 22784 195: ok 22785 195: ok 22786 195: ok 22787 195: ok 22788 195: ok 22789 195: ok 22790 195: ok 22791 195: ok 22792 195: ok 22793 195: ok 22794 195: ok 22795 195: ok 22796 195: ok 22797 195: ok 22798 195: ok 22799 195: ok 22800 195: ok 22801 195: ok 22802 195: ok 22803 195: ok 22804 195: ok 22805 195: ok 22806 195: ok 22807 195: ok 22808 195: ok 22809 195: ok 22810 195: ok 22811 195: ok 22812 195: ok 22813 195: ok 22814 195: ok 22815 195: ok 22816 195: ok 22817 195: ok 22818 195: ok 22819 195: ok 22820 195: ok 22821 195: ok 22822 195: ok 22823 195: ok 22824 195: ok 22825 195: ok 22826 195: ok 22827 195: ok 22828 195: ok 22829 195: ok 22830 195: ok 22831 195: ok 22832 195: ok 22833 195: ok 22834 195: ok 22835 195: ok 22836 195: ok 22837 195: ok 22838 195: ok 22839 195: ok 22840 195: ok 22841 195: ok 22842 195: ok 22843 195: ok 22844 195: ok 22845 195: ok 22846 195: ok 22847 195: ok 22848 195: ok 22849 195: ok 22850 195: ok 22851 195: ok 22852 195: ok 22853 195: ok 22854 195: ok 22855 195: ok 22856 195: ok 22857 195: ok 22858 195: ok 22859 195: ok 22860 195: ok 22861 195: ok 22862 195: ok 22863 195: ok 22864 195: ok 22865 195: ok 22866 195: ok 22867 195: ok 22868 195: ok 22869 195: ok 22870 195: ok 22871 195: ok 22872 195: ok 22873 195: ok 22874 195: ok 22875 195: ok 22876 195: ok 22877 195: ok 22878 195: ok 22879 195: ok 22880 195: ok 22881 195: ok 22882 195: ok 22883 195: ok 22884 195: ok 22885 195: ok 22886 195: ok 22887 195: ok 22888 195: ok 22889 195: ok 22890 195: ok 22891 195: ok 22892 195: ok 22893 195: ok 22894 195: ok 22895 195: ok 22896 195: ok 22897 195: ok 22898 195: ok 22899 195: ok 22900 195: ok 22901 195: ok 22902 195: ok 22903 195: ok 22904 195: ok 22905 195: ok 22906 195: ok 22907 195: ok 22908 195: ok 22909 195: ok 22910 195: ok 22911 195: ok 22912 195: ok 22913 195: ok 22914 195: ok 22915 195: ok 22916 195: ok 22917 195: ok 22918 195: ok 22919 195: ok 22920 195: ok 22921 195: ok 22922 195: ok 22923 195: ok 22924 195: ok 22925 195: ok 22926 195: ok 22927 195: ok 22928 195: ok 22929 195: ok 22930 195: ok 22931 195: ok 22932 195: ok 22933 195: ok 22934 195: ok 22935 195: ok 22936 195: ok 22937 195: ok 22938 195: ok 22939 195: ok 22940 195: ok 22941 195: ok 22942 195: ok 22943 195: ok 22944 195: ok 22945 195: ok 22946 195: ok 22947 195: ok 22948 195: ok 22949 195: ok 22950 195: ok 22951 195: ok 22952 195: ok 22953 195: ok 22954 195: ok 22955 195: ok 22956 195: ok 22957 195: ok 22958 195: ok 22959 195: ok 22960 195: ok 22961 195: ok 22962 195: ok 22963 195: ok 22964 195: ok 22965 195: ok 22966 195: ok 22967 195: ok 22968 195: ok 22969 195: ok 22970 195: ok 22971 195: ok 22972 195: ok 22973 195: ok 22974 195: ok 22975 195: ok 22976 195: ok 22977 195: ok 22978 195: ok 22979 195: ok 22980 195: ok 22981 195: ok 22982 195: ok 22983 195: ok 22984 195: ok 22985 195: ok 22986 195: ok 22987 195: ok 22988 195: ok 22989 195: ok 22990 195: ok 22991 195: ok 22992 195: ok 22993 195: ok 22994 195: ok 22995 195: ok 22996 195: ok 22997 195: ok 22998 195: ok 22999 195: ok 23000 195: # math: passed testDistancesAnglesOrthogonality 195: 1..23000 195: # math: all tests are successful 196: # math: repeating each test 1000 times 196: # Testing MMFF94 Force Field... 196: # math: entering testInversion 196: ok 1 196: ok 2 196: ok 3 196: ok 4 196: ok 5 196: ok 6 196: ok 7 196: ok 8 196: ok 9 196: ok 10 196: ok 11 196: ok 12 196: ok 13 196: ok 14 196: ok 15 196: ok 16 196: ok 17 196: ok 18 196: ok 19 196: ok 20 196: ok 21 196: ok 22 196: ok 23 196: ok 24 196: ok 25 196: ok 26 196: ok 27 196: ok 28 196: ok 29 196: ok 30 196: ok 31 196: ok 32 196: ok 33 196: ok 34 196: ok 35 196: ok 36 196: ok 37 196: ok 38 196: ok 39 196: ok 40 196: ok 41 196: ok 42 196: ok 43 196: ok 44 196: ok 45 196: ok 46 196: ok 47 196: ok 48 196: ok 49 196: ok 50 196: ok 51 196: ok 52 196: ok 53 196: ok 54 196: ok 55 196: ok 56 196: ok 57 196: ok 58 196: ok 59 196: ok 60 196: ok 61 196: ok 62 196: ok 63 196: ok 64 196: ok 65 196: ok 66 196: ok 67 196: ok 68 196: ok 69 196: ok 70 196: ok 71 196: ok 72 196: ok 73 196: ok 74 196: ok 75 196: ok 76 196: ok 77 196: ok 78 196: ok 79 196: ok 80 196: ok 81 196: ok 82 196: ok 83 196: ok 84 196: ok 85 196: ok 86 196: ok 87 196: ok 88 196: ok 89 196: ok 90 196: ok 91 196: ok 92 196: ok 93 196: ok 94 196: ok 95 196: ok 96 196: ok 97 196: ok 98 196: ok 99 196: ok 100 196: ok 101 196: ok 102 196: ok 103 196: ok 104 196: ok 105 196: ok 106 196: ok 107 196: ok 108 196: ok 109 196: ok 110 196: ok 111 196: ok 112 196: ok 113 196: ok 114 196: ok 115 196: ok 116 196: ok 117 196: ok 118 196: ok 119 196: ok 120 196: ok 121 196: ok 122 196: ok 123 196: ok 124 196: ok 125 196: ok 126 196: ok 127 196: ok 128 196: ok 129 196: ok 130 196: ok 131 196: ok 132 196: ok 133 196: ok 134 196: ok 135 196: ok 136 196: ok 137 196: ok 138 196: ok 139 196: ok 140 196: ok 141 196: ok 142 196: ok 143 196: ok 144 196: ok 145 196: ok 146 196: ok 147 196: ok 148 196: ok 149 196: ok 150 196: ok 151 196: ok 152 196: ok 153 196: ok 154 196: ok 155 196: ok 156 196: ok 157 196: ok 158 196: ok 159 196: ok 160 196: ok 161 196: ok 162 196: ok 163 196: ok 164 196: ok 165 196: ok 166 196: ok 167 196: ok 168 196: ok 169 196: ok 170 196: ok 171 196: ok 172 196: ok 173 196: ok 174 196: ok 175 196: ok 176 196: ok 177 196: ok 178 196: ok 179 196: ok 180 196: ok 181 196: ok 182 196: ok 183 196: ok 184 196: ok 185 196: ok 186 196: ok 187 196: ok 188 196: ok 189 196: ok 190 196: ok 191 196: ok 192 196: ok 193 196: ok 194 196: ok 195 196: ok 196 196: ok 197 196: ok 198 196: ok 199 196: ok 200 196: ok 201 196: ok 202 196: ok 203 196: ok 204 196: ok 205 196: ok 206 196: ok 207 196: ok 208 196: ok 209 196: ok 210 196: ok 211 196: ok 212 196: ok 213 196: ok 214 196: ok 215 196: ok 216 196: ok 217 196: ok 218 196: ok 219 196: ok 220 196: ok 221 196: ok 222 196: ok 223 196: ok 224 196: ok 225 196: ok 226 196: ok 227 196: ok 228 196: ok 229 196: ok 230 196: ok 231 196: ok 232 196: ok 233 196: ok 234 196: ok 235 196: ok 236 196: ok 237 196: ok 238 196: ok 239 196: ok 240 196: ok 241 196: ok 242 196: ok 243 196: ok 244 196: ok 245 196: ok 246 196: ok 247 196: ok 248 196: ok 249 196: ok 250 196: ok 251 196: ok 252 196: ok 253 196: ok 254 196: ok 255 196: ok 256 196: ok 257 196: ok 258 196: ok 259 196: ok 260 196: ok 261 196: ok 262 196: ok 263 196: ok 264 196: ok 265 196: ok 266 196: ok 267 196: ok 268 196: ok 269 196: ok 270 196: ok 271 196: ok 272 196: ok 273 196: ok 274 196: ok 275 196: ok 276 196: ok 277 196: ok 278 196: ok 279 196: ok 280 196: ok 281 196: ok 282 196: ok 283 196: ok 284 196: ok 285 196: ok 286 196: ok 287 196: ok 288 196: ok 289 196: ok 290 196: ok 291 196: ok 292 196: ok 293 196: ok 294 196: ok 295 196: ok 296 196: ok 297 196: ok 298 196: ok 299 196: ok 300 196: ok 301 196: ok 302 196: ok 303 196: ok 304 196: ok 305 196: ok 306 196: ok 307 196: ok 308 196: ok 309 196: ok 310 196: ok 311 196: ok 312 196: ok 313 196: ok 314 196: ok 315 196: ok 316 196: ok 317 196: ok 318 196: ok 319 196: ok 320 196: ok 321 196: ok 322 196: ok 323 196: ok 324 196: ok 325 196: ok 326 196: ok 327 196: ok 328 196: ok 329 196: ok 330 196: ok 331 196: ok 332 196: ok 333 196: ok 334 196: ok 335 196: ok 336 196: ok 337 196: ok 338 196: ok 339 196: ok 340 196: ok 341 196: ok 342 196: ok 343 196: ok 344 196: ok 345 196: ok 346 196: ok 347 196: ok 348 196: ok 349 196: ok 350 196: ok 351 196: ok 352 196: ok 353 196: ok 354 196: ok 355 196: ok 356 196: ok 357 196: ok 358 196: ok 359 196: ok 360 196: ok 361 196: ok 362 196: ok 363 196: ok 364 196: ok 365 196: ok 366 196: ok 367 196: ok 368 196: ok 369 196: ok 370 196: ok 371 196: ok 372 196: ok 373 196: ok 374 196: ok 375 196: ok 376 196: ok 377 196: ok 378 196: ok 379 196: ok 380 196: ok 381 196: ok 382 196: ok 383 196: ok 384 196: ok 385 196: ok 386 196: ok 387 196: ok 388 196: ok 389 196: ok 390 196: ok 391 196: ok 392 196: ok 393 196: ok 394 196: ok 395 196: ok 396 196: ok 397 196: ok 398 196: ok 399 196: ok 400 196: ok 401 196: ok 402 196: ok 403 196: ok 404 196: ok 405 196: ok 406 196: ok 407 196: ok 408 196: ok 409 196: ok 410 196: ok 411 196: ok 412 196: ok 413 196: ok 414 196: ok 415 196: ok 416 196: ok 417 196: ok 418 196: ok 419 196: ok 420 196: ok 421 196: ok 422 196: ok 423 196: ok 424 196: ok 425 196: ok 426 196: ok 427 196: ok 428 196: ok 429 196: ok 430 196: ok 431 196: ok 432 196: ok 433 196: ok 434 196: ok 435 196: ok 436 196: ok 437 196: ok 438 196: ok 439 196: ok 440 196: ok 441 196: ok 442 196: ok 443 196: ok 444 196: ok 445 196: ok 446 196: ok 447 196: ok 448 196: ok 449 196: ok 450 196: ok 451 196: ok 452 196: ok 453 196: ok 454 196: ok 455 196: ok 456 196: ok 457 196: ok 458 196: ok 459 196: ok 460 196: ok 461 196: ok 462 196: ok 463 196: ok 464 196: ok 465 196: ok 466 196: ok 467 196: ok 468 196: ok 469 196: ok 470 196: ok 471 196: ok 472 196: ok 473 196: ok 474 196: ok 475 196: ok 476 196: ok 477 196: ok 478 196: ok 479 196: ok 480 196: ok 481 196: ok 482 196: ok 483 196: ok 484 196: ok 485 196: ok 486 196: ok 487 196: ok 488 196: ok 489 196: ok 490 196: ok 491 196: ok 492 196: ok 493 196: ok 494 196: ok 495 196: ok 496 196: ok 497 196: ok 498 196: ok 499 196: ok 500 196: ok 501 196: ok 502 196: ok 503 196: ok 504 196: ok 505 196: ok 506 196: ok 507 196: ok 508 196: ok 509 196: ok 510 196: ok 511 196: ok 512 196: ok 513 196: ok 514 196: ok 515 196: ok 516 196: ok 517 196: ok 518 196: ok 519 196: ok 520 196: ok 521 196: ok 522 196: ok 523 196: ok 524 196: ok 525 196: ok 526 196: ok 527 196: ok 528 196: ok 529 196: ok 530 196: ok 531 196: ok 532 196: ok 533 196: ok 534 196: ok 535 196: ok 536 196: ok 537 196: ok 538 196: ok 539 196: ok 540 196: ok 541 196: ok 542 196: ok 543 196: ok 544 196: ok 545 196: ok 546 196: ok 547 196: ok 548 196: ok 549 196: ok 550 196: ok 551 196: ok 552 196: ok 553 196: ok 554 196: ok 555 196: ok 556 196: ok 557 196: ok 558 196: ok 559 196: ok 560 196: ok 561 196: ok 562 196: ok 563 196: ok 564 196: ok 565 196: ok 566 196: ok 567 196: ok 568 196: ok 569 196: ok 570 196: ok 571 196: ok 572 196: ok 573 196: ok 574 196: ok 575 196: ok 576 196: ok 577 196: ok 578 196: ok 579 196: ok 580 196: ok 581 196: ok 582 196: ok 583 196: ok 584 196: ok 585 196: ok 586 196: ok 587 196: ok 588 196: ok 589 196: ok 590 196: ok 591 196: ok 592 196: ok 593 196: ok 594 196: ok 595 196: ok 596 196: ok 597 196: ok 598 196: ok 599 196: ok 600 196: ok 601 196: ok 602 196: ok 603 196: ok 604 196: ok 605 196: ok 606 196: ok 607 196: ok 608 196: ok 609 196: ok 610 196: ok 611 196: ok 612 196: ok 613 196: ok 614 196: ok 615 196: ok 616 196: ok 617 196: ok 618 196: ok 619 196: ok 620 196: ok 621 196: ok 622 196: ok 623 196: ok 624 196: ok 625 196: ok 626 196: ok 627 196: ok 628 196: ok 629 196: ok 630 196: ok 631 196: ok 632 196: ok 633 196: ok 634 196: ok 635 196: ok 636 196: ok 637 196: ok 638 196: ok 639 196: ok 640 196: ok 641 196: ok 642 196: ok 643 196: ok 644 196: ok 645 196: ok 646 196: ok 647 196: ok 648 196: ok 649 196: ok 650 196: ok 651 196: ok 652 196: ok 653 196: ok 654 196: ok 655 196: ok 656 196: ok 657 196: ok 658 196: ok 659 196: ok 660 196: ok 661 196: ok 662 196: ok 663 196: ok 664 196: ok 665 196: ok 666 196: ok 667 196: ok 668 196: ok 669 196: ok 670 196: ok 671 196: ok 672 196: ok 673 196: ok 674 196: ok 675 196: ok 676 196: ok 677 196: ok 678 196: ok 679 196: ok 680 196: ok 681 196: ok 682 196: ok 683 196: ok 684 196: ok 685 196: ok 686 196: ok 687 196: ok 688 196: ok 689 196: ok 690 196: ok 691 196: ok 692 196: ok 693 196: ok 694 196: ok 695 196: ok 696 196: ok 697 196: ok 698 196: ok 699 196: ok 700 196: ok 701 196: ok 702 196: ok 703 196: ok 704 196: ok 705 196: ok 706 196: ok 707 196: ok 708 196: ok 709 196: ok 710 196: ok 711 196: ok 712 196: ok 713 196: ok 714 196: ok 715 196: ok 716 196: ok 717 196: ok 718 196: ok 719 196: ok 720 196: ok 721 196: ok 722 196: ok 723 196: ok 724 196: ok 725 196: ok 726 196: ok 727 196: ok 728 196: ok 729 196: ok 730 196: ok 731 196: ok 732 196: ok 733 196: ok 734 196: ok 735 196: ok 736 196: ok 737 196: ok 738 196: ok 739 196: ok 740 196: ok 741 196: ok 742 196: ok 743 196: ok 744 196: ok 745 196: ok 746 196: ok 747 196: ok 748 196: ok 749 196: ok 750 196: ok 751 196: ok 752 196: ok 753 196: ok 754 196: ok 755 196: ok 756 196: ok 757 196: ok 758 196: ok 759 196: ok 760 196: ok 761 196: ok 762 196: ok 763 196: ok 764 196: ok 765 196: ok 766 196: ok 767 196: ok 768 196: ok 769 196: ok 770 196: ok 771 196: ok 772 196: ok 773 196: ok 774 196: ok 775 196: ok 776 196: ok 777 196: ok 778 196: ok 779 196: ok 780 196: ok 781 196: ok 782 196: ok 783 196: ok 784 196: ok 785 196: ok 786 196: ok 787 196: ok 788 196: ok 789 196: ok 790 196: ok 791 196: ok 792 196: ok 793 196: ok 794 196: ok 795 196: ok 796 196: ok 797 196: ok 798 196: ok 799 196: ok 800 196: ok 801 196: ok 802 196: ok 803 196: ok 804 196: ok 805 196: ok 806 196: ok 807 196: ok 808 196: ok 809 196: ok 810 196: ok 811 196: ok 812 196: ok 813 196: ok 814 196: ok 815 196: ok 816 196: ok 817 196: ok 818 196: ok 819 196: ok 820 196: ok 821 196: ok 822 196: ok 823 196: ok 824 196: ok 825 196: ok 826 196: ok 827 196: ok 828 196: ok 829 196: ok 830 196: ok 831 196: ok 832 196: ok 833 196: ok 834 196: ok 835 196: ok 836 196: ok 837 196: ok 838 196: ok 839 196: ok 840 196: ok 841 196: ok 842 196: ok 843 196: ok 844 196: ok 845 196: ok 846 196: ok 847 196: ok 848 196: ok 849 196: ok 850 196: ok 851 196: ok 852 196: ok 853 196: ok 854 196: ok 855 196: ok 856 196: ok 857 196: ok 858 196: ok 859 196: ok 860 196: ok 861 196: ok 862 196: ok 863 196: ok 864 196: ok 865 196: ok 866 196: ok 867 196: ok 868 196: ok 869 196: ok 870 196: ok 871 196: ok 872 196: ok 873 196: ok 874 196: ok 875 196: ok 876 196: ok 877 196: ok 878 196: ok 879 196: ok 880 196: ok 881 196: ok 882 196: ok 883 196: ok 884 196: ok 885 196: ok 886 196: ok 887 196: ok 888 196: ok 889 196: ok 890 196: ok 891 196: ok 892 196: ok 893 196: ok 894 196: ok 895 196: ok 896 196: ok 897 196: ok 898 196: ok 899 196: ok 900 196: ok 901 196: ok 902 196: ok 903 196: ok 904 196: ok 905 196: ok 906 196: ok 907 196: ok 908 196: ok 909 196: ok 910 196: ok 911 196: ok 912 196: ok 913 196: ok 914 196: ok 915 196: ok 916 196: ok 917 196: ok 918 196: ok 919 196: ok 920 196: ok 921 196: ok 922 196: ok 923 196: ok 924 196: ok 925 196: ok 926 196: ok 927 196: ok 928 196: ok 929 196: ok 930 196: ok 931 196: ok 932 196: ok 933 196: ok 934 196: ok 935 196: ok 936 196: ok 937 196: ok 938 196: ok 939 196: ok 940 196: ok 941 196: ok 942 196: ok 943 196: ok 944 196: ok 945 196: ok 946 196: ok 947 196: ok 948 196: ok 949 196: ok 950 196: ok 951 196: ok 952 196: ok 953 196: ok 954 196: ok 955 196: ok 956 196: ok 957 196: ok 958 196: ok 959 196: ok 960 196: ok 961 196: ok 962 196: ok 963 196: ok 964 196: ok 965 196: ok 966 196: ok 967 196: ok 968 196: ok 969 196: ok 970 196: ok 971 196: ok 972 196: ok 973 196: ok 974 196: ok 975 196: ok 976 196: ok 977 196: ok 978 196: ok 979 196: ok 980 196: ok 981 196: ok 982 196: ok 983 196: ok 984 196: ok 985 196: ok 986 196: ok 987 196: ok 988 196: ok 989 196: ok 990 196: ok 991 196: ok 992 196: ok 993 196: ok 994 196: ok 995 196: ok 996 196: ok 997 196: ok 998 196: ok 999 196: ok 1000 196: # math: passed testInversion 196: 1..1000 196: # math: all tests are successful 195/229 Test #195: test_math_2 ...................... Passed 0.41 sec 196/229 Test #196: test_math_3 ...................... Passed 0.40 sec test 197 Start 197: test_math_4 197: Test command: /<>/builddir/bin/test_runner "math" "4" 197: Working Directory: /<>/builddir/test 197: Environment variables: 197: BABEL_DATADIR=/<>/data 197: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 197: Test timeout computed to be: 1500 test 198 Start 198: test_mol_1 198: Test command: /<>/builddir/bin/test_runner "mol" "1" 198: Working Directory: /<>/builddir/test 198: Environment variables: 198: BABEL_DATADIR=/<>/data 198: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 198: Test timeout computed to be: 1500 197: # math: repeating each test 1000 times 197: # Testing MMFF94 Force Field... 197: # math: entering testEigenvalues 197: ok 1 197: ok 2 197: ok 3 197: ok 4 197: ok 5 197: ok 6 197: ok 7 197: ok 8 197: ok 9 197: ok 10 197: ok 11 197: ok 12 197: ok 13 197: ok 14 197: ok 15 197: ok 16 197: ok 17 197: ok 18 197: ok 19 197: ok 20 197: ok 21 197: ok 22 197: ok 23 197: ok 24 197: ok 25 197: ok 26 197: ok 27 197: ok 28 197: ok 29 197: ok 30 197: ok 31 197: ok 32 197: ok 33 197: ok 34 197: ok 35 197: ok 36 197: ok 37 197: ok 38 197: ok 39 197: ok 40 197: ok 41 197: ok 42 197: ok 43 197: ok 44 197: ok 45 197: ok 46 197: ok 47 197: ok 48 197: ok 49 197: ok 50 197: ok 51 197: ok 52 197: ok 53 197: ok 54 197: ok 55 197: ok 56 197: ok 57 197: ok 58 197: ok 59 197: ok 60 197: ok 61 197: ok 62 197: ok 63 197: ok 64 197: ok 65 197: ok 66 197: ok 67 197: ok 68 197: ok 69 197: ok 70 197: ok 71 197: ok 72 197: ok 73 197: ok 74 197: ok 75 197: ok 76 197: ok 77 197: ok 78 197: ok 79 197: ok 80 197: ok 81 197: ok 82 197: ok 83 197: ok 84 197: ok 85 197: ok 86 197: ok 87 197: ok 88 197: ok 89 197: ok 90 197: ok 91 197: ok 92 197: ok 93 197: ok 94 197: ok 95 197: ok 96 197: ok 97 197: ok 98 197: ok 99 197: ok 100 197: ok 101 197: ok 102 197: ok 103 197: ok 104 197: ok 105 197: ok 106 197: ok 107 197: ok 108 197: ok 109 197: ok 110 197: ok 111 197: ok 112 197: ok 113 197: ok 114 197: ok 115 197: ok 116 197: ok 117 197: ok 118 197: ok 119 197: ok 120 197: ok 121 197: ok 122 197: ok 123 197: ok 124 197: ok 125 197: ok 126 197: ok 127 197: ok 128 197: ok 129 197: ok 130 197: ok 131 197: ok 132 197: ok 133 197: ok 134 197: ok 135 197: ok 136 197: ok 137 197: ok 138 197: ok 139 197: ok 140 197: ok 141 197: ok 142 197: ok 143 197: ok 144 197: ok 145 197: ok 146 197: ok 147 197: ok 148 197: ok 149 197: ok 150 197: ok 151 197: ok 152 197: ok 153 197: ok 154 197: ok 155 197: ok 156 197: ok 157 197: ok 158 197: ok 159 197: ok 160 197: ok 161 197: ok 162 197: ok 163 197: ok 164 197: ok 165 197: ok 166 197: ok 167 197: ok 168 197: ok 169 197: ok 170 197: ok 171 197: ok 172 197: ok 173 197: ok 174 197: ok 175 197: ok 176 197: ok 177 197: ok 178 197: ok 179 197: ok 180 197: ok 181 197: ok 182 197: ok 183 197: ok 184 197: ok 185 197: ok 186 197: ok 187 197: ok 188 197: ok 189 197: ok 190 197: ok 191 197: ok 192 197: ok 193 197: ok 194 197: ok 195 197: ok 196 197: ok 197 197: ok 198 197: ok 199 197: ok 200 197: ok 201 197: ok 202 197: ok 203 197: ok 204 197: ok 205 197: ok 206 197: ok 207 197: ok 208 197: ok 209 197: ok 210 197: ok 211 197: ok 212 197: ok 213 197: ok 214 197: ok 215 197: ok 216 197: ok 217 197: ok 218 197: ok 219 197: ok 220 197: ok 221 197: ok 222 197: ok 223 197: ok 224 197: ok 225 197: ok 226 197: ok 227 197: ok 228 197: ok 229 197: ok 230 197: ok 231 197: ok 232 197: ok 233 197: ok 234 197: ok 235 197: ok 236 197: ok 237 197: ok 238 197: ok 239 197: ok 240 197: ok 241 197: ok 242 197: ok 243 197: ok 244 197: ok 245 197: ok 246 197: ok 247 197: ok 248 197: ok 249 197: ok 250 197: ok 251 197: ok 252 197: ok 253 197: ok 254 197: ok 255 197: ok 256 197: ok 257 197: ok 258 197: ok 259 197: ok 260 197: ok 261 197: ok 262 197: ok 263 197: ok 264 197: ok 265 197: ok 266 197: ok 267 197: ok 268 197: ok 269 197: ok 270 197: ok 271 197: ok 272 197: ok 273 197: ok 274 197: ok 275 197: ok 276 197: ok 277 197: ok 278 197: ok 279 197: ok 280 197: ok 281 197: ok 282 197: ok 283 197: ok 284 197: ok 285 197: ok 286 197: ok 287 197: ok 288 197: ok 289 197: ok 290 197: ok 291 197: ok 292 197: ok 293 197: ok 294 197: ok 295 197: ok 296 197: ok 297 197: ok 298 197: ok 299 197: ok 300 197: ok 301 197: ok 302 197: ok 303 197: ok 304 197: ok 305 197: ok 306 197: ok 307 197: ok 308 197: ok 309 197: ok 310 197: ok 311 197: ok 312 197: ok 313 197: ok 314 197: ok 315 197: ok 316 197: ok 317 197: ok 318 197: ok 319 197: ok 320 197: ok 321 197: ok 322 197: ok 323 197: ok 324 197: ok 325 197: ok 326 197: ok 327 197: ok 328 197: ok 329 197: ok 330 197: ok 331 197: ok 332 197: ok 333 197: ok 334 197: ok 335 197: ok 336 197: ok 337 197: ok 338 197: ok 339 197: ok 340 197: ok 341 197: ok 342 197: ok 343 197: ok 344 197: ok 345 197: ok 346 197: ok 347 197: ok 348 197: ok 349 197: ok 350 197: ok 351 197: ok 352 197: ok 353 197: ok 354 197: ok 355 197: ok 356 197: ok 357 197: ok 358 197: ok 359 197: ok 360 197: ok 361 197: ok 362 197: ok 363 197: ok 364 197: ok 365 197: ok 366 197: ok 367 197: ok 368 197: ok 369 197: ok 370 197: ok 371 197: ok 372 197: ok 373 197: ok 374 197: ok 375 197: ok 376 197: ok 377 197: ok 378 197: ok 379 197: ok 380 197: ok 381 197: ok 382 197: ok 383 197: ok 384 197: ok 385 197: ok 386 197: ok 387 197: ok 388 197: ok 389 197: ok 390 197: ok 391 197: ok 392 197: ok 393 197: ok 394 197: ok 395 197: ok 396 197: ok 397 197: ok 398 197: ok 399 197: ok 400 197: ok 401 197: ok 402 197: ok 403 197: ok 404 197: ok 405 197: ok 406 197: ok 407 197: ok 408 197: ok 409 197: ok 410 197: ok 411 197: ok 412 197: ok 413 197: ok 414 197: ok 415 197: ok 416 197: ok 417 197: ok 418 197: ok 419 197: ok 420 197: ok 421 197: ok 422 197: ok 423 197: ok 424 197: ok 425 197: ok 426 197: ok 427 197: ok 428 197: ok 429 197: ok 430 197: ok 431 197: ok 432 197: ok 433 197: ok 434 197: ok 435 197: ok 436 197: ok 437 197: ok 438 197: ok 439 197: ok 440 197: ok 441 197: ok 442 197: ok 443 197: ok 444 197: ok 445 197: ok 446 197: ok 447 197: ok 448 197: ok 449 197: ok 450 197: ok 451 197: ok 452 197: ok 453 197: ok 454 197: ok 455 197: ok 456 197: ok 457 197: ok 458 197: ok 459 197: ok 460 197: ok 461 197: ok 462 197: ok 463 197: ok 464 197: ok 465 197: ok 466 197: ok 467 197: ok 468 197: ok 469 197: ok 470 197: ok 471 197: ok 472 197: ok 473 197: ok 474 197: ok 475 197: ok 476 197: ok 477 197: ok 478 197: ok 479 197: ok 480 197: ok 481 197: ok 482 197: ok 483 197: ok 484 197: ok 485 197: ok 486 197: ok 487 197: ok 488 197: ok 489 197: ok 490 197: ok 491 197: ok 492 197: ok 493 197: ok 494 197: ok 495 197: ok 496 197: ok 497 197: ok 498 197: ok 499 197: ok 500 197: ok 501 197: ok 502 197: ok 503 197: ok 504 197: ok 505 197: ok 506 197: ok 507 197: ok 508 197: ok 509 197: ok 510 197: ok 511 197: ok 512 197: ok 513 197: ok 514 197: ok 515 197: ok 516 197: ok 517 197: ok 518 197: ok 519 197: ok 520 197: ok 521 197: ok 522 197: ok 523 197: ok 524 197: ok 525 197: ok 526 197: ok 527 197: ok 528 197: ok 529 197: ok 530 197: ok 531 197: ok 532 197: ok 533 197: ok 534 197: ok 535 197: ok 536 197: ok 537 197: ok 538 197: ok 539 197: ok 540 197: ok 541 197: ok 542 197: ok 543 197: ok 544 197: ok 545 197: ok 546 197: ok 547 197: ok 548 197: ok 549 197: ok 550 197: ok 551 197: ok 552 197: ok 553 197: ok 554 197: ok 555 197: ok 556 197: ok 557 197: ok 558 197: ok 559 197: ok 560 197: ok 561 197: ok 562 197: ok 563 197: ok 564 197: ok 565 197: ok 566 197: ok 567 197: ok 568 197: ok 569 197: ok 570 197: ok 571 197: ok 572 197: ok 573 197: ok 574 197: ok 575 197: ok 576 197: ok 577 197: ok 578 197: ok 579 197: ok 580 197: ok 581 197: ok 582 197: ok 583 197: ok 584 197: ok 585 197: ok 586 197: ok 587 197: ok 588 197: ok 589 197: ok 590 197: ok 591 197: ok 592 197: ok 593 197: ok 594 197: ok 595 197: ok 596 197: ok 597 197: ok 598 197: ok 599 197: ok 600 197: ok 601 197: ok 602 197: ok 603 197: ok 604 197: ok 605 197: ok 606 197: ok 607 197: ok 608 197: ok 609 197: ok 610 197: ok 611 197: ok 612 197: ok 613 197: ok 614 197: ok 615 197: ok 616 197: ok 617 197: ok 618 197: ok 619 197: ok 620 197: ok 621 197: ok 622 197: ok 623 197: ok 624 197: ok 625 197: ok 626 197: ok 627 197: ok 628 197: ok 629 197: ok 630 197: ok 631 197: ok 632 197: ok 633 197: ok 634 197: ok 635 197: ok 636 197: ok 637 197: ok 638 197: ok 639 197: ok 640 197: ok 641 197: ok 642 197: ok 643 197: ok 644 197: ok 645 197: ok 646 197: ok 647 197: ok 648 197: ok 649 197: ok 650 197: ok 651 197: ok 652 197: ok 653 197: ok 654 197: ok 655 197: ok 656 197: ok 657 197: ok 658 197: ok 659 197: ok 660 197: ok 661 197: ok 662 197: ok 663 197: ok 664 197: ok 665 197: ok 666 197: ok 667 197: ok 668 197: ok 669 197: ok 670 197: ok 671 197: ok 672 197: ok 673 197: ok 674 197: ok 675 197: ok 676 197: ok 677 197: ok 678 197: ok 679 197: ok 680 197: ok 681 197: ok 682 197: ok 683 197: ok 684 197: ok 685 197: ok 686 197: ok 687 197: ok 688 197: ok 689 197: ok 690 197: ok 691 197: ok 692 197: ok 693 197: ok 694 197: ok 695 197: ok 696 197: ok 697 197: ok 698 197: ok 699 197: ok 700 197: ok 701 197: ok 702 197: ok 703 197: ok 704 197: ok 705 197: ok 706 197: ok 707 197: ok 708 197: ok 709 197: ok 710 197: ok 711 197: ok 712 197: ok 713 197: ok 714 197: ok 715 197: ok 716 197: ok 717 197: ok 718 197: ok 719 197: ok 720 197: ok 721 197: ok 722 197: ok 723 197: ok 724 197: ok 725 197: ok 726 197: ok 727 197: ok 728 197: ok 729 197: ok 730 197: ok 731 197: ok 732 197: ok 733 197: ok 734 197: ok 735 197: ok 736 197: ok 737 197: ok 738 197: ok 739 197: ok 740 197: ok 741 197: ok 742 197: ok 743 197: ok 744 197: ok 745 197: ok 746 197: ok 747 197: ok 748 197: ok 749 197: ok 750 197: ok 751 197: ok 752 197: ok 753 197: ok 754 197: ok 755 197: ok 756 197: ok 757 197: ok 758 197: ok 759 197: ok 760 197: ok 761 197: ok 762 197: ok 763 197: ok 764 197: ok 765 197: ok 766 197: ok 767 197: ok 768 197: ok 769 197: ok 770 197: ok 771 197: ok 772 197: ok 773 197: ok 774 197: ok 775 197: ok 776 197: ok 777 197: ok 778 197: ok 779 197: ok 780 197: ok 781 197: ok 782 197: ok 783 197: ok 784 197: ok 785 197: ok 786 197: ok 787 197: ok 788 197: ok 789 197: ok 790 197: ok 791 197: ok 792 197: ok 793 197: ok 794 197: ok 795 197: ok 796 197: ok 797 197: ok 798 197: ok 799 197: ok 800 197: ok 801 197: ok 802 197: ok 803 197: ok 804 197: ok 805 197: ok 806 197: ok 807 197: ok 808 197: ok 809 197: ok 810 197: ok 811 197: ok 812 197: ok 813 197: ok 814 197: ok 815 197: ok 816 197: ok 817 197: ok 818 197: ok 819 197: ok 820 197: ok 821 197: ok 822 197: ok 823 197: ok 824 197: ok 825 197: ok 826 197: ok 827 197: ok 828 197: ok 829 197: ok 830 197: ok 831 197: ok 832 197: ok 833 197: ok 834 197: ok 835 197: ok 836 197: ok 837 197: ok 838 197: ok 839 197: ok 840 197: ok 841 197: ok 842 197: ok 843 197: ok 844 197: ok 845 197: ok 846 197: ok 847 197: ok 848 197: ok 849 197: ok 850 197: ok 851 197: ok 852 197: ok 853 197: ok 854 197: ok 855 197: ok 856 197: ok 857 197: ok 858 197: ok 859 197: ok 860 197: ok 861 197: ok 862 197: ok 863 197: ok 864 197: ok 865 197: ok 866 197: ok 867 197: ok 868 197: ok 869 197: ok 870 197: ok 871 197: ok 872 197: ok 873 197: ok 874 197: ok 875 197: ok 876 197: ok 877 197: ok 878 197: ok 879 197: ok 880 197: ok 881 197: ok 882 197: ok 883 197: ok 884 197: ok 885 197: ok 886 197: ok 887 197: ok 888 197: ok 889 197: ok 890 197: ok 891 197: ok 892 197: ok 893 197: ok 894 197: ok 895 197: ok 896 197: ok 897 197: ok 898 197: ok 899 197: ok 900 197: ok 901 197: ok 902 197: ok 903 197: ok 904 197: ok 905 197: ok 906 197: ok 907 197: ok 908 197: ok 909 197: ok 910 197: ok 911 197: ok 912 197: ok 913 197: ok 914 197: ok 915 197: ok 916 197: ok 917 197: ok 918 197: ok 919 197: ok 920 197: ok 921 197: ok 922 197: ok 923 197: ok 924 197: ok 925 197: ok 926 197: ok 927 197: ok 928 197: ok 929 197: ok 930 197: ok 931 197: ok 932 197: ok 933 197: ok 934 197: ok 935 197: ok 936 197: ok 937 197: ok 938 197: ok 939 197: ok 940 197: ok 941 197: ok 942 197: ok 943 197: ok 944 197: ok 945 197: ok 946 197: ok 947 197: ok 948 197: ok 949 197: ok 950 197: ok 951 197: ok 952 197: ok 953 197: ok 954 197: ok 955 197: ok 956 197: ok 957 197: ok 958 197: ok 959 197: ok 960 197: ok 961 197: ok 962 197: ok 963 197: ok 964 197: ok 965 197: ok 966 197: ok 967 197: ok 968 197: ok 969 197: ok 970 197: ok 971 197: ok 972 197: ok 973 197: ok 974 197: ok 975 197: ok 976 197: ok 977 197: ok 978 197: ok 979 197: ok 980 197: ok 981 197: ok 982 197: ok 983 197: ok 984 197: ok 985 197: ok 986 197: ok 987 197: ok 988 197: ok 989 197: ok 990 197: ok 991 197: ok 992 197: ok 993 197: ok 994 197: ok 995 197: ok 996 197: ok 997 197: ok 998 197: ok 999 197: ok 1000 197: ok 1001 197: ok 1002 197: ok 1003 197: ok 1004 197: ok 1005 197: ok 1006 197: ok 1007 197: ok 1008 197: ok 1009 197: ok 1010 197: ok 1011 197: ok 1012 197: ok 1013 197: ok 1014 197: ok 1015 197: ok 1016 197: ok 1017 197: ok 1018 197: ok 1019 197: ok 1020 197: ok 1021 197: ok 1022 197: ok 1023 197: ok 1024 197: ok 1025 197: ok 1026 197: ok 1027 197: ok 1028 197: ok 1029 197: ok 1030 197: ok 1031 197: ok 1032 197: ok 1033 197: ok 1034 197: ok 1035 197: ok 1036 197: ok 1037 197: ok 1038 197: ok 1039 197: ok 1040 197: ok 1041 197: ok 1042 197: ok 1043 197: ok 1044 197: ok 1045 197: ok 1046 197: ok 1047 197: ok 1048 197: ok 1049 197: ok 1050 197: ok 1051 197: ok 1052 197: ok 1053 197: ok 1054 197: ok 1055 197: ok 1056 197: ok 1057 197: ok 1058 197: ok 1059 197: ok 1060 197: ok 1061 197: ok 1062 197: ok 1063 197: ok 1064 197: ok 1065 197: ok 1066 197: ok 1067 197: ok 1068 197: ok 1069 197: ok 1070 197: ok 1071 197: ok 1072 197: ok 1073 197: ok 1074 197: ok 1075 197: ok 1076 197: ok 1077 197: ok 1078 197: ok 1079 197: ok 1080 197: ok 1081 197: ok 1082 197: ok 1083 197: ok 1084 197: ok 1085 197: ok 1086 197: ok 1087 197: ok 1088 197: ok 1089 197: ok 1090 197: ok 1091 197: ok 1092 197: ok 1093 197: ok 1094 197: ok 1095 197: ok 1096 197: ok 1097 197: ok 1098 197: ok 1099 197: ok 1100 197: ok 1101 197: ok 1102 197: ok 1103 197: ok 1104 197: ok 1105 197: ok 1106 197: ok 1107 197: ok 1108 197: ok 1109 197: ok 1110 197: ok 1111 197: ok 1112 197: ok 1113 197: ok 1114 197: ok 1115 197: ok 1116 197: ok 1117 197: ok 1118 197: ok 1119 197: ok 1120 197: ok 1121 197: ok 1122 197: ok 1123 197: ok 1124 197: ok 1125 197: ok 1126 197: ok 1127 197: ok 1128 197: ok 1129 197: ok 1130 197: ok 1131 197: ok 1132 197: ok 1133 197: ok 1134 197: ok 1135 197: ok 1136 197: ok 1137 197: ok 1138 197: ok 1139 197: ok 1140 197: ok 1141 197: ok 1142 197: ok 1143 197: ok 1144 197: ok 1145 197: ok 1146 197: ok 1147 197: ok 1148 197: ok 1149 197: ok 1150 197: ok 1151 197: ok 1152 197: ok 1153 197: ok 1154 197: ok 1155 197: ok 1156 197: ok 1157 197: ok 1158 197: ok 1159 197: ok 1160 197: ok 1161 197: ok 1162 197: ok 1163 197: ok 1164 197: ok 1165 197: ok 1166 197: ok 1167 197: ok 1168 197: ok 1169 197: ok 1170 197: ok 1171 197: ok 1172 197: ok 1173 197: ok 1174 197: ok 1175 197: ok 1176 197: ok 1177 197: ok 1178 197: ok 1179 197: ok 1180 197: ok 1181 197: ok 1182 197: ok 1183 197: ok 1184 197: ok 1185 197: ok 1186 197: ok 1187 197: ok 1188 197: ok 1189 197: ok 1190 197: ok 1191 197: ok 1192 197: ok 1193 197: ok 1194 197: ok 1195 197: ok 1196 197: ok 1197 197: ok 1198 197: ok 1199 197: ok 1200 197: ok 1201 197: ok 1202 197: ok 1203 197: ok 1204 197: ok 1205 197: ok 1206 197: ok 1207 197: ok 1208 197: ok 1209 197: ok 1210 197: ok 1211 197: ok 1212 197: ok 1213 197: ok 1214 197: ok 1215 197: ok 1216 197: ok 1217 197: ok 1218 197: ok 1219 197: ok 1220 197: ok 1221 197: ok 1222 197: ok 1223 197: ok 1224 197: ok 1225 197: ok 1226 197: ok 1227 197: ok 1228 197: ok 1229 197: ok 1230 197: ok 1231 197: ok 1232 197: ok 1233 197: ok 1234 197: ok 1235 197: ok 1236 197: ok 1237 197: ok 1238 197: ok 1239 197: ok 1240 197: ok 1241 197: ok 1242 197: ok 1243 197: ok 1244 197: ok 1245 197: ok 1246 197: ok 1247 197: ok 1248 197: ok 1249 197: ok 1250 197: ok 1251 197: ok 1252 197: ok 1253 197: ok 1254 197: ok 1255 197: ok 1256 197: ok 1257 197: ok 1258 197: ok 1259 197: ok 1260 197: ok 1261 197: ok 1262 197: ok 1263 197: ok 1264 197: ok 1265 197: ok 1266 197: ok 1267 197: ok 1268 197: ok 1269 197: ok 1270 197: ok 1271 197: ok 1272 197: ok 1273 197: ok 1274 197: ok 1275 197: ok 1276 197: ok 1277 197: ok 1278 197: ok 1279 197: ok 1280 197: ok 1281 197: ok 1282 197: ok 1283 197: ok 1284 197: ok 1285 197: ok 1286 197: ok 1287 197: ok 1288 197: ok 1289 197: ok 1290 197: ok 1291 197: ok 1292 197: ok 1293 197: ok 1294 197: ok 1295 197: ok 1296 197: ok 1297 197: ok 1298 197: ok 1299 197: ok 1300 197: ok 1301 197: ok 1302 197: ok 1303 197: ok 1304 197: ok 1305 197: ok 1306 197: ok 1307 197: ok 1308 197: ok 1309 197: ok 1310 197: ok 1311 197: ok 1312 197: ok 1313 197: ok 1314 197: ok 1315 197: ok 1316 197: ok 1317 197: ok 1318 197: ok 1319 197: ok 1320 197: ok 1321 197: ok 1322 197: ok 1323 197: ok 1324 197: ok 1325 197: ok 1326 197: ok 1327 197: ok 1328 197: ok 1329 197: ok 1330 197: ok 1331 197: ok 1332 197: ok 1333 197: ok 1334 197: ok 1335 197: ok 1336 197: ok 1337 197: ok 1338 197: ok 1339 197: ok 1340 197: ok 1341 197: ok 1342 197: ok 1343 197: ok 1344 197: ok 1345 197: ok 1346 197: ok 1347 197: ok 1348 197: ok 1349 197: ok 1350 197: ok 1351 197: ok 1352 197: ok 1353 197: ok 1354 197: ok 1355 197: ok 1356 197: ok 1357 197: ok 1358 197: ok 1359 197: ok 1360 197: ok 1361 197: ok 1362 197: ok 1363 197: ok 1364 197: ok 1365 197: ok 1366 197: ok 1367 197: ok 1368 197: ok 1369 197: ok 1370 197: ok 1371 197: ok 1372 197: ok 1373 197: ok 1374 197: ok 1375 197: ok 1376 197: ok 1377 197: ok 1378 197: ok 1379 197: ok 1380 197: ok 1381 197: ok 1382 197: ok 1383 197: ok 1384 197: ok 1385 197: ok 1386 197: ok 1387 197: ok 1388 197: ok 1389 197: ok 1390 197: ok 1391 197: ok 1392 197: ok 1393 197: ok 1394 197: ok 1395 197: ok 1396 197: ok 1397 197: ok 1398 197: ok 1399 197: ok 1400 197: ok 1401 197: ok 1402 197: ok 1403 197: ok 1404 197: ok 1405 197: ok 1406 197: ok 1407 197: ok 1408 197: ok 1409 197: ok 1410 197: ok 1411 197: ok 1412 197: ok 1413 197: ok 1414 197: ok 1415 197: ok 1416 197: ok 1417 197: ok 1418 197: ok 1419 197: ok 1420 197: ok 1421 197: ok 1422 197: ok 1423 197: ok 1424 197: ok 1425 197: ok 1426 197: ok 1427 197: ok 1428 197: ok 1429 197: ok 1430 197: ok 1431 197: ok 1432 197: ok 1433 197: ok 1434 197: ok 1435 197: ok 1436 197: ok 1437 197: ok 1438 197: ok 1439 197: ok 1440 197: ok 1441 197: ok 1442 197: ok 1443 197: ok 1444 197: ok 1445 197: ok 1446 197: ok 1447 197: ok 1448 197: ok 1449 197: ok 1450 197: ok 1451 197: ok 1452 197: ok 1453 197: ok 1454 197: ok 1455 197: ok 1456 197: ok 1457 197: ok 1458 197: ok 1459 197: ok 1460 197: ok 1461 197: ok 1462 197: ok 1463 197: ok 1464 197: ok 1465 197: ok 1466 197: ok 1467 197: ok 1468 197: ok 1469 197: ok 1470 197: ok 1471 197: ok 1472 197: ok 1473 197: ok 1474 197: ok 1475 197: ok 1476 197: ok 1477 197: ok 1478 197: ok 1479 197: ok 1480 197: ok 1481 197: ok 1482 197: ok 1483 197: ok 1484 197: ok 1485 197: ok 1486 197: ok 1487 197: ok 1488 197: ok 1489 197: ok 1490 197: ok 1491 197: ok 1492 197: ok 1493 197: ok 1494 197: ok 1495 197: ok 1496 197: ok 1497 197: ok 1498 197: ok 1499 197: ok 1500 197: ok 1501 197: ok 1502 197: ok 1503 197: ok 1504 197: ok 1505 197: ok 1506 197: ok 1507 197: ok 1508 197: ok 1509 197: ok 1510 197: ok 1511 197: ok 1512 197: ok 1513 197: ok 1514 197: ok 1515 197: ok 1516 197: ok 1517 197: ok 1518 197: ok 1519 197: ok 1520 197: ok 1521 197: ok 1522 197: ok 1523 197: ok 1524 197: ok 1525 197: ok 1526 197: ok 1527 197: ok 1528 197: ok 1529 197: ok 1530 197: ok 1531 197: ok 1532 197: ok 1533 197: ok 1534 197: ok 1535 197: ok 1536 197: ok 1537 197: ok 1538 197: ok 1539 197: ok 1540 197: ok 1541 197: ok 1542 197: ok 1543 197: ok 1544 197: ok 1545 197: ok 1546 197: ok 1547 197: ok 1548 197: ok 1549 197: ok 1550 197: ok 1551 197: ok 1552 197: ok 1553 197: ok 1554 197: ok 1555 197: ok 1556 197: ok 1557 197: ok 1558 197: ok 1559 197: ok 1560 197: ok 1561 197: ok 1562 197: ok 1563 197: ok 1564 197: ok 1565 197: ok 1566 197: ok 1567 197: ok 1568 197: ok 1569 197: ok 1570 197: ok 1571 197: ok 1572 197: ok 1573 197: ok 1574 197: ok 1575 197: ok 1576 197: ok 1577 197: ok 1578 197: ok 1579 197: ok 1580 197: ok 1581 197: ok 1582 197: ok 1583 197: ok 1584 197: ok 1585 197: ok 1586 197: ok 1587 197: ok 1588 197: ok 1589 197: ok 1590 197: ok 1591 197: ok 1592 197: ok 1593 197: ok 1594 197: ok 1595 197: ok 1596 197: ok 1597 197: ok 1598 197: ok 1599 197: ok 1600 197: ok 1601 197: ok 1602 197: ok 1603 197: ok 1604 197: ok 1605 197: ok 1606 197: ok 1607 197: ok 1608 197: ok 1609 197: ok 1610 197: ok 1611 197: ok 1612 197: ok 1613 197: ok 1614 197: ok 1615 197: ok 1616 197: ok 1617 197: ok 1618 197: ok 1619 197: ok 1620 197: ok 1621 197: ok 1622 197: ok 1623 197: ok 1624 197: ok 1625 197: ok 1626 197: ok 1627 197: ok 1628 197: ok 1629 197: ok 1630 197: ok 1631 197: ok 1632 197: ok 1633 197: ok 1634 197: ok 1635 197: ok 1636 197: ok 1637 197: ok 1638 197: ok 1639 197: ok 1640 197: ok 1641 197: ok 1642 197: ok 1643 197: ok 1644 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197: ok 1876 197: ok 1877 197: ok 1878 197: ok 1879 197: ok 1880 197: ok 1881 197: ok 1882 197: ok 1883 197: ok 1884 197: ok 1885 197: ok 1886 197: ok 1887 197: ok 1888 197: ok 1889 197: ok 1890 197: ok 1891 197: ok 1892 197: ok 1893 197: ok 1894 197: ok 1895 197: ok 1896 197: ok 1897 197: ok 1898 197: ok 1899 197: ok 1900 197: ok 1901 197: ok 1902 197: ok 1903 197: ok 1904 197: ok 1905 197: ok 1906 197: ok 1907 197: ok 1908 197: ok 1909 197: ok 1910 197: ok 1911 197: ok 1912 197: ok 1913 197: ok 1914 197: ok 1915 197: ok 1916 197: ok 1917 197: ok 1918 197: ok 1919 197: ok 1920 197: ok 1921 197: ok 1922 197: ok 1923 197: ok 1924 197: ok 1925 197: ok 1926 197: ok 1927 197: ok 1928 197: ok 1929 197: ok 1930 197: ok 1931 197: ok 1932 197: ok 1933 197: ok 1934 197: ok 1935 197: ok 1936 197: ok 1937 197: ok 1938 197: ok 1939 197: ok 1940 197: ok 1941 197: ok 1942 197: ok 1943 197: ok 1944 197: ok 1945 197: ok 1946 197: ok 1947 197: ok 1948 197: ok 1949 197: ok 1950 197: ok 1951 197: ok 1952 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197: ok 2030 197: ok 2031 197: ok 2032 197: ok 2033 197: ok 2034 197: ok 2035 197: ok 2036 197: ok 2037 197: ok 2038 197: ok 2039 197: ok 2040 197: ok 2041 197: ok 2042 197: ok 2043 197: ok 2044 197: ok 2045 197: ok 2046 197: ok 2047 197: ok 2048 197: ok 2049 197: ok 2050 197: ok 2051 197: ok 2052 197: ok 2053 197: ok 2054 197: ok 2055 197: ok 2056 197: ok 2057 197: ok 2058 197: ok 2059 197: ok 2060 197: ok 2061 197: ok 2062 197: ok 2063 197: ok 2064 197: ok 2065 197: ok 2066 197: ok 2067 197: ok 2068 197: ok 2069 197: ok 2070 197: ok 2071 197: ok 2072 197: ok 2073 197: ok 2074 197: ok 2075 197: ok 2076 197: ok 2077 197: ok 2078 197: ok 2079 197: ok 2080 197: ok 2081 197: ok 2082 197: ok 2083 197: ok 2084 197: ok 2085 197: ok 2086 197: ok 2087 197: ok 2088 197: ok 2089 197: ok 2090 197: ok 2091 197: ok 2092 197: ok 2093 197: ok 2094 197: ok 2095 197: ok 2096 197: ok 2097 197: ok 2098 197: ok 2099 197: ok 2100 197: ok 2101 197: ok 2102 197: ok 2103 197: ok 2104 197: ok 2105 197: ok 2106 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197: ok 2261 197: ok 2262 197: ok 2263 197: ok 2264 197: ok 2265 197: ok 2266 197: ok 2267 197: ok 2268 197: ok 2269 197: ok 2270 197: ok 2271 197: ok 2272 197: ok 2273 197: ok 2274 197: ok 2275 197: ok 2276 197: ok 2277 197: ok 2278 197: ok 2279 197: ok 2280 197: ok 2281 197: ok 2282 197: ok 2283 197: ok 2284 197: ok 2285 197: ok 2286 197: ok 2287 197: ok 2288 197: ok 2289 197: ok 2290 197: ok 2291 197: ok 2292 197: ok 2293 197: ok 2294 197: ok 2295 197: ok 2296 197: ok 2297 197: ok 2298 197: ok 2299 197: ok 2300 197: ok 2301 197: ok 2302 197: ok 2303 197: ok 2304 197: ok 2305 197: ok 2306 197: ok 2307 197: ok 2308 197: ok 2309 197: ok 2310 197: ok 2311 197: ok 2312 197: ok 2313 197: ok 2314 197: ok 2315 197: ok 2316 197: ok 2317 197: ok 2318 197: ok 2319 197: ok 2320 197: ok 2321 197: ok 2322 197: ok 2323 197: ok 2324 197: ok 2325 197: ok 2326 197: ok 2327 197: ok 2328 197: ok 2329 197: ok 2330 197: ok 2331 197: ok 2332 197: ok 2333 197: ok 2334 197: ok 2335 197: ok 2336 197: ok 2337 197: ok 2338 197: ok 2339 197: ok 2340 197: ok 2341 197: ok 2342 197: ok 2343 197: ok 2344 197: ok 2345 197: ok 2346 197: ok 2347 197: ok 2348 197: ok 2349 197: ok 2350 197: ok 2351 197: ok 2352 197: ok 2353 197: ok 2354 197: ok 2355 197: ok 2356 197: ok 2357 197: ok 2358 197: ok 2359 197: ok 2360 197: ok 2361 197: ok 2362 197: ok 2363 197: ok 2364 197: ok 2365 197: ok 2366 197: ok 2367 197: ok 2368 197: ok 2369 197: ok 2370 197: ok 2371 197: ok 2372 197: ok 2373 197: ok 2374 197: ok 2375 197: ok 2376 197: ok 2377 197: ok 2378 197: ok 2379 197: ok 2380 197: ok 2381 197: ok 2382 197: ok 2383 197: ok 2384 197: ok 2385 197: ok 2386 197: ok 2387 197: ok 2388 197: ok 2389 197: ok 2390 197: ok 2391 197: ok 2392 197: ok 2393 197: ok 2394 197: ok 2395 197: ok 2396 197: ok 2397 197: ok 2398 197: ok 2399 197: ok 2400 197: ok 2401 197: ok 2402 197: ok 2403 197: ok 2404 197: ok 2405 197: ok 2406 197: ok 2407 197: ok 2408 197: ok 2409 197: ok 2410 197: ok 2411 197: ok 2412 197: ok 2413 197: ok 2414 197: ok 2415 197: ok 2416 197: ok 2417 197: ok 2418 197: ok 2419 197: ok 2420 197: ok 2421 197: ok 2422 197: ok 2423 197: ok 2424 197: ok 2425 197: ok 2426 197: ok 2427 197: ok 2428 197: ok 2429 197: ok 2430 197: ok 2431 197: ok 2432 197: ok 2433 197: ok 2434 197: ok 2435 197: ok 2436 197: ok 2437 197: ok 2438 197: ok 2439 197: ok 2440 197: ok 2441 197: ok 2442 197: ok 2443 197: ok 2444 197: ok 2445 197: ok 2446 197: ok 2447 197: ok 2448 197: ok 2449 197: ok 2450 197: ok 2451 197: ok 2452 197: ok 2453 197: ok 2454 197: ok 2455 197: ok 2456 197: ok 2457 197: ok 2458 197: ok 2459 197: ok 2460 197: ok 2461 197: ok 2462 197: ok 2463 197: ok 2464 197: ok 2465 197: ok 2466 197: ok 2467 197: ok 2468 197: ok 2469 197: ok 2470 197: ok 2471 197: ok 2472 197: ok 2473 197: ok 2474 197: ok 2475 197: ok 2476 197: ok 2477 197: ok 2478 197: ok 2479 197: ok 2480 197: ok 2481 197: ok 2482 197: ok 2483 197: ok 2484 197: ok 2485 197: ok 2486 197: ok 2487 197: ok 2488 197: ok 2489 197: ok 2490 197: ok 2491 197: ok 2492 197: ok 2493 197: ok 2494 197: ok 2495 197: ok 2496 197: ok 2497 197: ok 2498 197: ok 2499 197: ok 2500 197: ok 2501 197: ok 2502 197: ok 2503 197: ok 2504 197: ok 2505 197: ok 2506 197: ok 2507 197: ok 2508 197: ok 2509 197: ok 2510 197: ok 2511 197: ok 2512 197: ok 2513 197: ok 2514 197: ok 2515 197: ok 2516 197: ok 2517 197: ok 2518 197: ok 2519 197: ok 2520 197: ok 2521 197: ok 2522 197: ok 2523 197: ok 2524 197: ok 2525 197: ok 2526 197: ok 2527 197: ok 2528 197: ok 2529 197: ok 2530 197: ok 2531 197: ok 2532 197: ok 2533 197: ok 2534 197: ok 2535 197: ok 2536 197: ok 2537 197: ok 2538 197: ok 2539 197: ok 2540 197: ok 2541 197: ok 2542 197: ok 2543 197: ok 2544 197: ok 2545 197: ok 2546 197: ok 2547 197: ok 2548 197: ok 2549 197: ok 2550 197: ok 2551 197: ok 2552 197: ok 2553 197: ok 2554 197: ok 2555 197: ok 2556 197: ok 2557 197: ok 2558 197: ok 2559 197: ok 2560 197: ok 2561 197: ok 2562 197: ok 2563 197: ok 2564 197: ok 2565 197: ok 2566 197: ok 2567 197: ok 2568 197: ok 2569 197: ok 2570 197: ok 2571 197: ok 2572 197: ok 2573 197: ok 2574 197: ok 2575 197: ok 2576 197: ok 2577 197: ok 2578 197: ok 2579 197: ok 2580 197: ok 2581 197: ok 2582 197: ok 2583 197: ok 2584 197: ok 2585 197: ok 2586 197: ok 2587 197: ok 2588 197: ok 2589 197: ok 2590 197: ok 2591 197: ok 2592 197: ok 2593 197: ok 2594 197: ok 2595 197: ok 2596 197: ok 2597 197: ok 2598 197: ok 2599 197: ok 2600 197: ok 2601 197: ok 2602 197: ok 2603 197: ok 2604 197: ok 2605 197: ok 2606 197: ok 2607 197: ok 2608 197: ok 2609 197: ok 2610 197: ok 2611 197: ok 2612 197: ok 2613 197: ok 2614 197: ok 2615 197: ok 2616 197: ok 2617 197: ok 2618 197: ok 2619 197: ok 2620 197: ok 2621 197: ok 2622 197: ok 2623 197: ok 2624 197: ok 2625 197: ok 2626 197: ok 2627 197: ok 2628 197: ok 2629 197: ok 2630 197: ok 2631 197: ok 2632 197: ok 2633 197: ok 2634 197: ok 2635 197: ok 2636 197: ok 2637 197: ok 2638 197: ok 2639 197: ok 2640 197: ok 2641 197: ok 2642 197: ok 2643 197: ok 2644 197: ok 2645 197: ok 2646 197: ok 2647 197: ok 2648 197: ok 2649 197: ok 2650 197: ok 2651 197: ok 2652 197: ok 2653 197: ok 2654 197: ok 2655 197: ok 2656 197: ok 2657 197: ok 2658 197: ok 2659 197: ok 2660 197: ok 2661 197: ok 2662 197: ok 2663 197: ok 2664 197: ok 2665 197: ok 2666 197: ok 2667 197: ok 2668 197: ok 2669 197: ok 2670 197: ok 2671 197: ok 2672 197: ok 2673 197: ok 2674 197: ok 2675 197: ok 2676 197: ok 2677 197: ok 2678 197: ok 2679 197: ok 2680 197: ok 2681 197: ok 2682 197: ok 2683 197: ok 2684 197: ok 2685 197: ok 2686 197: ok 2687 197: ok 2688 197: ok 2689 197: ok 2690 197: ok 2691 197: ok 2692 197: ok 2693 197: ok 2694 197: ok 2695 197: ok 2696 197: ok 2697 197: ok 2698 197: ok 2699 197: ok 2700 197: ok 2701 197: ok 2702 197: ok 2703 197: ok 2704 197: ok 2705 197: ok 2706 197: ok 2707 197: ok 2708 197: ok 2709 197: ok 2710 197: ok 2711 197: ok 2712 197: ok 2713 197: ok 2714 197: ok 2715 197: ok 2716 197: ok 2717 197: ok 2718 197: ok 2719 197: ok 2720 197: ok 2721 197: ok 2722 197: ok 2723 197: ok 2724 197: ok 2725 197: ok 2726 197: ok 2727 197: ok 2728 197: ok 2729 197: ok 2730 197: ok 2731 197: ok 2732 197: ok 2733 197: ok 2734 197: ok 2735 197: ok 2736 197: ok 2737 197: ok 2738 197: ok 2739 197: ok 2740 197: ok 2741 197: ok 2742 197: ok 2743 197: ok 2744 197: ok 2745 197: ok 2746 197: ok 2747 197: ok 2748 197: ok 2749 197: ok 2750 197: ok 2751 197: ok 2752 197: ok 2753 197: ok 2754 197: ok 2755 197: ok 2756 197: ok 2757 197: ok 2758 197: ok 2759 197: ok 2760 197: ok 2761 197: ok 2762 197: ok 2763 197: ok 2764 197: ok 2765 197: ok 2766 197: ok 2767 197: ok 2768 197: ok 2769 197: ok 2770 197: ok 2771 197: ok 2772 197: ok 2773 197: ok 2774 197: ok 2775 197: ok 2776 197: ok 2777 197: ok 2778 197: ok 2779 197: ok 2780 197: ok 2781 197: ok 2782 197: ok 2783 197: ok 2784 197: ok 2785 197: ok 2786 197: ok 2787 197: ok 2788 197: ok 2789 197: ok 2790 197: ok 2791 197: ok 2792 197: ok 2793 197: ok 2794 197: ok 2795 197: ok 2796 197: ok 2797 197: ok 2798 197: ok 2799 197: ok 2800 197: ok 2801 197: ok 2802 197: ok 2803 197: ok 2804 197: ok 2805 197: ok 2806 197: ok 2807 197: ok 2808 197: ok 2809 197: ok 2810 197: ok 2811 197: ok 2812 197: ok 2813 197: ok 2814 197: ok 2815 197: ok 2816 197: ok 2817 197: ok 2818 197: ok 2819 197: ok 2820 197: ok 2821 197: ok 2822 197: ok 2823 197: ok 2824 197: ok 2825 197: ok 2826 197: ok 2827 197: ok 2828 197: ok 2829 197: ok 2830 197: ok 2831 197: ok 2832 197: ok 2833 197: ok 2834 197: ok 2835 197: ok 2836 197: ok 2837 197: ok 2838 197: ok 2839 197: ok 2840 197: ok 2841 197: ok 2842 197: ok 2843 197: ok 2844 197: ok 2845 197: ok 2846 197: ok 2847 197: ok 2848 197: ok 2849 197: ok 2850 197: ok 2851 197: ok 2852 197: ok 2853 197: ok 2854 197: ok 2855 197: ok 2856 197: ok 2857 197: ok 2858 197: ok 2859 197: ok 2860 197: ok 2861 197: ok 2862 197: ok 2863 197: ok 2864 197: ok 2865 197: ok 2866 197: ok 2867 197: ok 2868 197: ok 2869 197: ok 2870 197: ok 2871 197: ok 2872 197: ok 2873 197: ok 2874 197: ok 2875 197: ok 2876 197: ok 2877 197: ok 2878 197: ok 2879 197: ok 2880 197: ok 2881 197: ok 2882 197: ok 2883 197: ok 2884 197: ok 2885 197: ok 2886 197: ok 2887 197: ok 2888 197: ok 2889 197: ok 2890 197: ok 2891 197: ok 2892 197: ok 2893 197: ok 2894 197: ok 2895 197: ok 2896 197: ok 2897 197: ok 2898 197: ok 2899 197: ok 2900 197: ok 2901 197: ok 2902 197: ok 2903 197: ok 2904 197: ok 2905 197: ok 2906 197: ok 2907 197: ok 2908 197: ok 2909 197: ok 2910 197: ok 2911 197: ok 2912 197: ok 2913 197: ok 2914 197: ok 2915 197: ok 2916 197: ok 2917 197: ok 2918 197: ok 2919 197: ok 2920 197: ok 2921 197: ok 2922 197: ok 2923 197: ok 2924 197: ok 2925 197: ok 2926 197: ok 2927 197: ok 2928 197: ok 2929 197: ok 2930 197: ok 2931 197: ok 2932 197: ok 2933 197: ok 2934 197: ok 2935 197: ok 2936 197: ok 2937 197: ok 2938 197: ok 2939 197: ok 2940 197: ok 2941 197: ok 2942 197: ok 2943 197: ok 2944 197: ok 2945 197: ok 2946 197: ok 2947 197: ok 2948 197: ok 2949 197: ok 2950 197: ok 2951 197: ok 2952 197: ok 2953 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ok 10386 197: ok 10387 197: ok 10388 197: ok 10389 197: ok 10390 197: ok 10391 197: ok 10392 197: ok 10393 197: ok 10394 197: ok 10395 197: ok 10396 197: ok 10397 197: ok 10398 197: ok 10399 197: ok 10400 197: ok 10401 197: ok 10402 197: ok 10403 197: ok 10404 197: ok 10405 197: ok 10406 197: ok 10407 197: ok 10408 197: ok 10409 197: ok 10410 197: ok 10411 197: ok 10412 197: ok 10413 197: ok 10414 197: ok 10415 197: ok 10416 197: ok 10417 197: ok 10418 197: ok 10419 197: ok 10420 197: ok 10421 197: ok 10422 197: ok 10423 197: ok 10424 197: ok 10425 197: ok 10426 197: ok 10427 197: ok 10428 197: ok 10429 197: ok 10430 197: ok 10431 197: ok 10432 197: ok 10433 197: ok 10434 197: ok 10435 197: ok 10436 197: ok 10437 197: ok 10438 197: ok 10439 197: ok 10440 197: ok 10441 197: ok 10442 197: ok 10443 197: ok 10444 197: ok 10445 197: ok 10446 197: ok 10447 197: ok 10448 197: ok 10449 197: ok 10450 197: ok 10451 197: ok 10452 197: ok 10453 197: ok 10454 197: ok 10455 197: ok 10456 197: ok 10457 197: ok 10458 197: ok 10459 197: ok 10460 197: ok 10461 197: ok 10462 197: ok 10463 197: ok 10464 197: ok 10465 197: ok 10466 197: ok 10467 197: ok 10468 197: ok 10469 197: ok 10470 197: ok 10471 197: ok 10472 197: ok 10473 197: ok 10474 197: ok 10475 197: ok 10476 197: ok 10477 197: ok 10478 197: ok 10479 197: ok 10480 197: ok 10481 197: ok 10482 197: ok 10483 197: ok 10484 197: ok 10485 197: ok 10486 197: ok 10487 197: ok 10488 197: ok 10489 197: ok 10490 197: ok 10491 197: ok 10492 197: ok 10493 197: ok 10494 197: ok 10495 197: ok 10496 197: ok 10497 197: ok 10498 197: ok 10499 197: ok 10500 197: ok 10501 197: ok 10502 197: ok 10503 197: ok 10504 197: ok 10505 197: ok 10506 197: ok 10507 197: ok 10508 197: ok 10509 197: ok 10510 197: ok 10511 197: ok 10512 197: ok 10513 197: ok 10514 197: ok 10515 197: ok 10516 197: ok 10517 197: ok 10518 197: ok 10519 197: ok 10520 197: ok 10521 197: ok 10522 197: ok 10523 197: ok 10524 197: ok 10525 197: ok 10526 197: ok 10527 197: ok 10528 197: ok 10529 197: ok 10530 197: ok 10531 197: ok 10532 197: ok 10533 197: ok 10534 197: ok 10535 197: ok 10536 197: ok 10537 197: ok 10538 197: ok 10539 197: ok 10540 197: ok 10541 197: ok 10542 197: ok 10543 197: ok 10544 197: ok 10545 197: ok 10546 197: ok 10547 197: ok 10548 197: ok 10549 197: ok 10550 197: ok 10551 197: ok 10552 197: ok 10553 197: ok 10554 197: ok 10555 197: ok 10556 197: ok 10557 197: ok 10558 197: ok 10559 197: ok 10560 197: ok 10561 197: ok 10562 197: ok 10563 197: ok 10564 197: ok 10565 197: ok 10566 197: ok 10567 197: ok 10568 197: ok 10569 197: ok 10570 197: ok 10571 197: ok 10572 197: ok 10573 197: ok 10574 197: ok 10575 197: ok 10576 197: ok 10577 197: ok 10578 197: ok 10579 197: ok 10580 197: ok 10581 197: ok 10582 197: ok 10583 197: ok 10584 197: ok 10585 197: ok 10586 197: ok 10587 197: ok 10588 197: ok 10589 197: ok 10590 197: ok 10591 197: ok 10592 197: ok 10593 197: ok 10594 197: ok 10595 197: ok 10596 197: ok 10597 197: ok 10598 197: ok 10599 197: ok 10600 197: ok 10601 197: ok 10602 197: ok 10603 197: ok 10604 197: ok 10605 197: ok 10606 197: ok 10607 197: ok 10608 197: ok 10609 197: ok 10610 197: ok 10611 197: ok 10612 197: ok 10613 197: ok 10614 197: ok 10615 197: ok 10616 197: ok 10617 197: ok 10618 197: ok 10619 197: ok 10620 197: ok 10621 197: ok 10622 197: ok 10623 197: ok 10624 197: ok 10625 197: ok 10626 197: ok 10627 197: ok 10628 197: ok 10629 197: ok 10630 197: ok 10631 197: ok 10632 197: ok 10633 197: ok 10634 197: ok 10635 197: ok 10636 197: ok 10637 197: ok 10638 197: ok 10639 197: ok 10640 197: ok 10641 197: ok 10642 197: ok 10643 197: ok 10644 197: ok 10645 197: ok 10646 197: ok 10647 197: ok 10648 197: ok 10649 197: ok 10650 197: ok 10651 197: ok 10652 197: ok 10653 197: ok 10654 197: ok 10655 197: ok 10656 197: ok 10657 197: ok 10658 197: ok 10659 197: ok 10660 197: ok 10661 197: ok 10662 197: ok 10663 197: ok 10664 197: ok 10665 197: ok 10666 197: ok 10667 197: ok 10668 197: ok 10669 197: ok 10670 197: ok 10671 197: ok 10672 197: ok 10673 197: ok 10674 197: ok 10675 197: ok 10676 197: ok 10677 197: ok 10678 197: ok 10679 197: ok 10680 197: ok 10681 197: ok 10682 197: ok 10683 197: ok 10684 197: ok 10685 197: ok 10686 197: ok 10687 197: ok 10688 197: ok 10689 197: ok 10690 197: ok 10691 197: ok 10692 197: ok 10693 197: ok 10694 197: ok 10695 197: ok 10696 197: ok 10697 197: ok 10698 197: ok 10699 197: ok 10700 197: ok 10701 197: ok 10702 197: ok 10703 197: ok 10704 197: ok 10705 197: ok 10706 197: ok 10707 197: ok 10708 197: ok 10709 197: ok 10710 197: ok 10711 197: ok 10712 197: ok 10713 197: ok 10714 197: ok 10715 197: ok 10716 197: ok 10717 197: ok 10718 197: ok 10719 197: ok 10720 197: ok 10721 197: ok 10722 197: ok 10723 197: ok 10724 197: ok 10725 197: ok 10726 197: ok 10727 197: ok 10728 197: ok 10729 197: ok 10730 197: ok 10731 197: ok 10732 197: ok 10733 197: ok 10734 197: ok 10735 197: ok 10736 197: ok 10737 197: ok 10738 197: ok 10739 197: ok 10740 197: ok 10741 197: ok 10742 197: ok 10743 197: ok 10744 197: ok 10745 197: ok 10746 197: ok 10747 197: ok 10748 197: ok 10749 197: ok 10750 197: ok 10751 197: ok 10752 197: ok 10753 197: ok 10754 197: ok 10755 197: ok 10756 197: ok 10757 197: ok 10758 197: ok 10759 197: ok 10760 197: ok 10761 197: ok 10762 197: ok 10763 197: ok 10764 197: ok 10765 197: ok 10766 197: ok 10767 197: ok 10768 197: ok 10769 197: ok 10770 197: ok 10771 197: ok 10772 197: ok 10773 197: ok 10774 197: ok 10775 197: ok 10776 197: ok 10777 197: ok 10778 197: ok 10779 197: ok 10780 197: ok 10781 197: ok 10782 197: ok 10783 197: ok 10784 197: ok 10785 197: ok 10786 197: ok 10787 197: ok 10788 197: ok 10789 197: ok 10790 197: ok 10791 197: ok 10792 197: ok 10793 197: ok 10794 197: ok 10795 197: ok 10796 197: ok 10797 197: ok 10798 197: ok 10799 197: ok 10800 197: ok 10801 197: ok 10802 197: ok 10803 197: ok 10804 197: ok 10805 197: ok 10806 197: ok 10807 197: ok 10808 197: ok 10809 197: ok 10810 197: ok 10811 197: ok 10812 197: ok 10813 197: ok 10814 197: ok 10815 197: ok 10816 197: ok 10817 197: ok 10818 197: ok 10819 197: ok 10820 197: ok 10821 197: ok 10822 197: ok 10823 197: ok 10824 197: ok 10825 197: ok 10826 197: ok 10827 197: ok 10828 197: ok 10829 197: ok 10830 197: ok 10831 197: ok 10832 197: ok 10833 197: ok 10834 197: ok 10835 197: ok 10836 197: ok 10837 197: ok 10838 197: ok 10839 197: ok 10840 197: ok 10841 197: ok 10842 197: ok 10843 197: ok 10844 197: ok 10845 197: ok 10846 197: ok 10847 197: ok 10848 197: ok 10849 197: ok 10850 197: ok 10851 197: ok 10852 197: ok 10853 197: ok 10854 197: ok 10855 197: ok 10856 197: ok 10857 197: ok 10858 197: ok 10859 197: ok 10860 197: ok 10861 197: ok 10862 197: ok 10863 197: ok 10864 197: ok 10865 197: ok 10866 197: ok 10867 197: ok 10868 197: ok 10869 197: ok 10870 197: ok 10871 197: ok 10872 197: ok 10873 197: ok 10874 197: ok 10875 197: ok 10876 197: ok 10877 197: ok 10878 197: ok 10879 197: ok 10880 197: ok 10881 197: ok 10882 197: ok 10883 197: ok 10884 197: ok 10885 197: ok 10886 197: ok 10887 197: ok 10888 197: ok 10889 197: ok 10890 197: ok 10891 197: ok 10892 197: ok 10893 197: ok 10894 197: ok 10895 197: ok 10896 197: ok 10897 197: ok 10898 197: ok 10899 197: ok 10900 197: ok 10901 197: ok 10902 197: ok 10903 197: ok 10904 197: ok 10905 197: ok 10906 197: ok 10907 197: ok 10908 197: ok 10909 197: ok 10910 197: ok 10911 197: ok 10912 197: ok 10913 197: ok 10914 197: ok 10915 197: ok 10916 197: ok 10917 197: ok 10918 197: ok 10919 197: ok 10920 197: ok 10921 197: ok 10922 197: ok 10923 197: ok 10924 197: ok 10925 197: ok 10926 197: ok 10927 197: ok 10928 197: ok 10929 197: ok 10930 197: ok 10931 197: ok 10932 197: ok 10933 197: ok 10934 197: ok 10935 197: ok 10936 197: ok 10937 197: ok 10938 197: ok 10939 197: ok 10940 197: ok 10941 197: ok 10942 197: ok 10943 197: ok 10944 197: ok 10945 197: ok 10946 197: ok 10947 197: ok 10948 197: ok 10949 197: ok 10950 197: ok 10951 197: ok 10952 197: ok 10953 197: ok 10954 197: ok 10955 197: ok 10956 197: ok 10957 197: ok 10958 197: ok 10959 197: ok 10960 197: ok 10961 197: ok 10962 197: ok 10963 197: ok 10964 197: ok 10965 197: ok 10966 197: ok 10967 197: ok 10968 197: ok 10969 197: ok 10970 197: ok 10971 197: ok 10972 197: ok 10973 197: ok 10974 197: ok 10975 197: ok 10976 197: ok 10977 197: ok 10978 197: ok 10979 197: ok 10980 197: ok 10981 197: ok 10982 197: ok 10983 197: ok 10984 197: ok 10985 197: ok 10986 197: ok 10987 197: ok 10988 197: ok 10989 197: ok 10990 197: ok 10991 197: ok 10992 197: ok 10993 197: ok 10994 197: ok 10995 197: ok 10996 197: ok 10997 197: ok 10998 197: ok 10999 197: ok 11000 197: ok 11001 197: ok 11002 197: ok 11003 197: ok 11004 197: ok 11005 197: ok 11006 197: ok 11007 197: ok 11008 197: ok 11009 197: ok 11010 197: ok 11011 197: ok 11012 197: ok 11013 197: ok 11014 197: ok 11015 197: ok 11016 197: ok 11017 197: ok 11018 197: ok 11019 197: ok 11020 197: ok 11021 197: ok 11022 197: ok 11023 197: ok 11024 197: ok 11025 197: ok 11026 197: ok 11027 197: ok 11028 197: ok 11029 197: ok 11030 197: ok 11031 197: ok 11032 197: ok 11033 197: ok 11034 197: ok 11035 197: ok 11036 197: ok 11037 197: ok 11038 197: ok 11039 197: ok 11040 197: ok 11041 197: ok 11042 197: ok 11043 197: ok 11044 197: ok 11045 197: ok 11046 197: ok 11047 197: ok 11048 197: ok 11049 197: ok 11050 197: ok 11051 197: ok 11052 197: ok 11053 197: ok 11054 197: ok 11055 197: ok 11056 197: ok 11057 197: ok 11058 197: ok 11059 197: ok 11060 197: ok 11061 197: ok 11062 197: ok 11063 197: ok 11064 197: ok 11065 197: ok 11066 197: ok 11067 197: ok 11068 197: ok 11069 197: ok 11070 197: ok 11071 197: ok 11072 197: ok 11073 197: ok 11074 197: ok 11075 197: ok 11076 197: ok 11077 197: ok 11078 197: ok 11079 197: ok 11080 197: ok 11081 197: ok 11082 197: ok 11083 197: ok 11084 197: ok 11085 197: ok 11086 197: ok 11087 197: ok 11088 197: ok 11089 197: ok 11090 197: ok 11091 197: ok 11092 197: ok 11093 197: ok 11094 197: ok 11095 197: ok 11096 197: ok 11097 197: ok 11098 197: ok 11099 197: ok 11100 197: ok 11101 197: ok 11102 197: ok 11103 197: ok 11104 197: ok 11105 197: ok 11106 197: ok 11107 197: ok 11108 197: ok 11109 197: ok 11110 197: ok 11111 197: ok 11112 197: ok 11113 197: ok 11114 197: ok 11115 197: ok 11116 197: ok 11117 197: ok 11118 197: ok 11119 197: ok 11120 197: ok 11121 197: ok 11122 197: ok 11123 197: ok 11124 197: ok 11125 197: ok 11126 197: ok 11127 197: ok 11128 197: ok 11129 197: ok 11130 197: ok 11131 197: ok 11132 197: ok 11133 197: ok 11134 197: ok 11135 197: ok 11136 197: ok 11137 197: ok 11138 197: ok 11139 197: ok 11140 197: ok 11141 197: ok 11142 197: ok 11143 197: ok 11144 197: ok 11145 197: ok 11146 197: ok 11147 197: ok 11148 197: ok 11149 197: ok 11150 197: ok 11151 197: ok 11152 197: ok 11153 197: ok 11154 197: ok 11155 197: ok 11156 197: ok 11157 197: ok 11158 197: ok 11159 197: ok 11160 197: ok 11161 197: ok 11162 197: ok 11163 197: ok 11164 197: ok 11165 197: ok 11166 197: ok 11167 197: ok 11168 197: ok 11169 197: ok 11170 197: ok 11171 197: ok 11172 197: ok 11173 197: ok 11174 197: ok 11175 197: ok 11176 197: ok 11177 197: ok 11178 197: ok 11179 197: ok 11180 197: ok 11181 197: ok 11182 197: ok 11183 197: ok 11184 197: ok 11185 197: ok 11186 197: ok 11187 197: ok 11188 197: ok 11189 197: ok 11190 197: ok 11191 197: ok 11192 197: ok 11193 197: ok 11194 197: ok 11195 197: ok 11196 197: ok 11197 197: ok 11198 197: ok 11199 197: ok 11200 197: ok 11201 197: ok 11202 197: ok 11203 197: ok 11204 197: ok 11205 197: ok 11206 197: ok 11207 197: ok 11208 197: ok 11209 197: ok 11210 197: ok 11211 197: ok 11212 197: ok 11213 197: ok 11214 197: ok 11215 197: ok 11216 197: ok 11217 197: ok 11218 197: ok 11219 197: ok 11220 197: ok 11221 197: ok 11222 197: ok 11223 197: ok 11224 197: ok 11225 197: ok 11226 197: ok 11227 197: ok 11228 197: ok 11229 197: ok 11230 197: ok 11231 197: ok 11232 197: ok 11233 197: ok 11234 197: ok 11235 197: ok 11236 197: ok 11237 197: ok 11238 197: ok 11239 197: ok 11240 197: ok 11241 197: ok 11242 197: ok 11243 197: ok 11244 197: ok 11245 197: ok 11246 197: ok 11247 197: ok 11248 197: ok 11249 197: ok 11250 197: ok 11251 197: ok 11252 197: ok 11253 197: ok 11254 197: ok 11255 197: ok 11256 197: ok 11257 197: ok 11258 197: ok 11259 197: ok 11260 197: ok 11261 197: ok 11262 197: ok 11263 197: ok 11264 197: ok 11265 197: ok 11266 197: ok 11267 197: ok 11268 197: ok 11269 197: ok 11270 197: ok 11271 197: ok 11272 197: ok 11273 197: ok 11274 197: ok 11275 197: ok 11276 197: ok 11277 197: ok 11278 197: ok 11279 197: ok 11280 197: ok 11281 197: ok 11282 197: ok 11283 197: ok 11284 197: ok 11285 197: ok 11286 197: ok 11287 197: ok 11288 197: ok 11289 197: ok 11290 197: ok 11291 197: ok 11292 197: ok 11293 197: ok 11294 197: ok 11295 197: ok 11296 197: ok 11297 197: ok 11298 197: ok 11299 197: ok 11300 197: ok 11301 197: ok 11302 197: ok 11303 197: ok 11304 197: ok 11305 197: ok 11306 197: ok 11307 197: ok 11308 197: ok 11309 197: ok 11310 197: ok 11311 197: ok 11312 197: ok 11313 197: ok 11314 197: ok 11315 197: ok 11316 197: ok 11317 197: ok 11318 197: ok 11319 197: ok 11320 197: ok 11321 197: ok 11322 197: ok 11323 197: ok 11324 197: ok 11325 197: ok 11326 197: ok 11327 197: ok 11328 197: ok 11329 197: ok 11330 197: ok 11331 197: ok 11332 197: ok 11333 197: ok 11334 197: ok 11335 197: ok 11336 197: ok 11337 197: ok 11338 197: ok 11339 197: ok 11340 197: ok 11341 197: ok 11342 197: ok 11343 197: ok 11344 197: ok 11345 197: ok 11346 197: ok 11347 197: ok 11348 197: ok 11349 197: ok 11350 197: ok 11351 197: ok 11352 197: ok 11353 197: ok 11354 197: ok 11355 197: ok 11356 197: ok 11357 197: ok 11358 197: ok 11359 197: ok 11360 197: ok 11361 197: ok 11362 197: ok 11363 197: ok 11364 197: ok 11365 197: ok 11366 197: ok 11367 197: ok 11368 197: ok 11369 197: ok 11370 197: ok 11371 197: ok 11372 197: ok 11373 197: ok 11374 197: ok 11375 197: ok 11376 197: ok 11377 197: ok 11378 197: ok 11379 197: ok 11380 197: ok 11381 197: ok 11382 197: ok 11383 197: ok 11384 197: ok 11385 197: ok 11386 197: ok 11387 197: ok 11388 197: ok 11389 197: ok 11390 197: ok 11391 197: ok 11392 197: ok 11393 197: ok 11394 197: ok 11395 197: ok 11396 197: ok 11397 197: ok 11398 197: ok 11399 197: ok 11400 197: ok 11401 197: ok 11402 197: ok 11403 197: ok 11404 197: ok 11405 197: ok 11406 197: ok 11407 197: ok 11408 197: ok 11409 197: ok 11410 197: ok 11411 197: ok 11412 197: ok 11413 197: ok 11414 197: ok 11415 197: ok 11416 197: ok 11417 197: ok 11418 197: ok 11419 197: ok 11420 197: ok 11421 197: ok 11422 197: ok 11423 197: ok 11424 197: ok 11425 197: ok 11426 197: ok 11427 197: ok 11428 197: ok 11429 197: ok 11430 197: ok 11431 197: ok 11432 197: ok 11433 197: ok 11434 197: ok 11435 197: ok 11436 197: ok 11437 197: ok 11438 197: ok 11439 197: ok 11440 197: ok 11441 197: ok 11442 197: ok 11443 197: ok 11444 197: ok 11445 197: ok 11446 197: ok 11447 197: ok 11448 197: ok 11449 197: ok 11450 197: ok 11451 197: ok 11452 197: ok 11453 197: ok 11454 197: ok 11455 197: ok 11456 197: ok 11457 197: ok 11458 197: ok 11459 197: ok 11460 197: ok 11461 197: ok 11462 197: ok 11463 197: ok 11464 197: ok 11465 197: ok 11466 197: ok 11467 197: ok 11468 197: ok 11469 197: ok 11470 197: ok 11471 197: ok 11472 197: ok 11473 197: ok 11474 197: ok 11475 197: ok 11476 197: ok 11477 197: ok 11478 197: ok 11479 197: ok 11480 197: ok 11481 197: ok 11482 197: ok 11483 197: ok 11484 197: ok 11485 197: ok 11486 197: ok 11487 197: ok 11488 197: ok 11489 197: ok 11490 197: ok 11491 197: ok 11492 197: ok 11493 197: ok 11494 197: ok 11495 197: ok 11496 197: ok 11497 197: ok 11498 197: ok 11499 197: ok 11500 197: ok 11501 197: ok 11502 197: ok 11503 197: ok 11504 197: ok 11505 197: ok 11506 197: ok 11507 197: ok 11508 197: ok 11509 197: ok 11510 197: ok 11511 197: ok 11512 197: ok 11513 197: ok 11514 197: ok 11515 197: ok 11516 197: ok 11517 197: ok 11518 197: ok 11519 197: ok 11520 197: ok 11521 197: ok 11522 197: ok 11523 197: ok 11524 197: ok 11525 197: ok 11526 197: ok 11527 197: ok 11528 197: ok 11529 197: ok 11530 197: ok 11531 197: ok 11532 197: ok 11533 197: ok 11534 197: ok 11535 197: ok 11536 197: ok 11537 197: ok 11538 197: ok 11539 197: ok 11540 197: ok 11541 197: ok 11542 197: ok 11543 197: ok 11544 197: ok 11545 197: ok 11546 197: ok 11547 197: ok 11548 197: ok 11549 197: ok 11550 197: ok 11551 197: ok 11552 197: ok 11553 197: ok 11554 197: ok 11555 197: ok 11556 197: ok 11557 197: ok 11558 197: ok 11559 197: ok 11560 197: ok 11561 197: ok 11562 197: ok 11563 197: ok 11564 197: ok 11565 197: ok 11566 197: ok 11567 197: ok 11568 197: ok 11569 197: ok 11570 197: ok 11571 197: ok 11572 197: ok 11573 197: ok 11574 197: ok 11575 197: ok 11576 197: ok 11577 197: ok 11578 197: ok 11579 197: ok 11580 197: ok 11581 197: ok 11582 197: ok 11583 197: ok 11584 197: ok 11585 197: ok 11586 197: ok 11587 197: ok 11588 197: ok 11589 197: ok 11590 197: ok 11591 197: ok 11592 197: ok 11593 197: ok 11594 197: ok 11595 197: ok 11596 197: ok 11597 197: ok 11598 197: ok 11599 197: ok 11600 197: ok 11601 197: ok 11602 197: ok 11603 197: ok 11604 197: ok 11605 197: ok 11606 197: ok 11607 197: ok 11608 197: ok 11609 197: ok 11610 197: ok 11611 197: ok 11612 197: ok 11613 197: ok 11614 197: ok 11615 197: ok 11616 197: ok 11617 197: ok 11618 197: ok 11619 197: ok 11620 197: ok 11621 197: ok 11622 197: ok 11623 197: ok 11624 197: ok 11625 197: ok 11626 197: ok 11627 197: ok 11628 197: ok 11629 197: ok 11630 197: ok 11631 197: ok 11632 197: ok 11633 197: ok 11634 197: ok 11635 197: ok 11636 197: ok 11637 197: ok 11638 197: ok 11639 197: ok 11640 197: ok 11641 197: ok 11642 197: ok 11643 197: ok 11644 197: ok 11645 197: ok 11646 197: ok 11647 197: ok 11648 197: ok 11649 197: ok 11650 197: ok 11651 197: ok 11652 197: ok 11653 197: ok 11654 197: ok 11655 197: ok 11656 197: ok 11657 197: ok 11658 197: ok 11659 197: ok 11660 197: ok 11661 197: ok 11662 197: ok 11663 197: ok 11664 197: ok 11665 197: ok 11666 197: ok 11667 197: ok 11668 197: ok 11669 197: ok 11670 197: ok 11671 197: ok 11672 197: ok 11673 197: ok 11674 197: ok 11675 197: ok 11676 197: ok 11677 197: ok 11678 197: ok 11679 197: ok 11680 197: ok 11681 197: ok 11682 197: ok 11683 197: ok 11684 197: ok 11685 197: ok 11686 197: ok 11687 197: ok 11688 197: ok 11689 197: ok 11690 197: ok 11691 197: ok 11692 197: ok 11693 197: ok 11694 197: ok 11695 197: ok 11696 197: ok 11697 197: ok 11698 197: ok 11699 197: ok 11700 197: ok 11701 197: ok 11702 197: ok 11703 197: ok 11704 197: ok 11705 197: ok 11706 197: ok 11707 197: ok 11708 197: ok 11709 197: ok 11710 197: ok 11711 197: ok 11712 197: ok 11713 197: ok 11714 197: ok 11715 197: ok 11716 197: ok 11717 197: ok 11718 197: ok 11719 197: ok 11720 197: ok 11721 197: ok 11722 197: ok 11723 197: ok 11724 197: ok 11725 197: ok 11726 197: ok 11727 197: ok 11728 197: ok 11729 197: ok 11730 197: ok 11731 197: ok 11732 197: ok 11733 197: ok 11734 197: ok 11735 197: ok 11736 197: ok 11737 197: ok 11738 197: ok 11739 197: ok 11740 197: ok 11741 197: ok 11742 197: ok 11743 197: ok 11744 197: ok 11745 197: ok 11746 197: ok 11747 197: ok 11748 197: ok 11749 197: ok 11750 197: ok 11751 197: ok 11752 197: ok 11753 197: ok 11754 197: ok 11755 197: ok 11756 197: ok 11757 197: ok 11758 197: ok 11759 197: ok 11760 197: ok 11761 197: ok 11762 197: ok 11763 197: ok 11764 197: ok 11765 197: ok 11766 197: ok 11767 197: ok 11768 197: ok 11769 197: ok 11770 197: ok 11771 197: ok 11772 197: ok 11773 197: ok 11774 197: ok 11775 197: ok 11776 197: ok 11777 197: ok 11778 197: ok 11779 197: ok 11780 197: ok 11781 197: ok 11782 197: ok 11783 197: ok 11784 197: ok 11785 197: ok 11786 197: ok 11787 197: ok 11788 197: ok 11789 197: ok 11790 197: ok 11791 197: ok 11792 197: ok 11793 197: ok 11794 197: ok 11795 197: ok 11796 197: ok 11797 197: ok 11798 197: ok 11799 197: ok 11800 197: ok 11801 197: ok 11802 197: ok 11803 197: ok 11804 197: ok 11805 197: ok 11806 197: ok 11807 197: ok 11808 197: ok 11809 197: ok 11810 197: ok 11811 197: ok 11812 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ok 11884 197: ok 11885 197: ok 11886 197: ok 11887 197: ok 11888 197: ok 11889 197: ok 11890 197: ok 11891 197: ok 11892 197: ok 11893 197: ok 11894 197: ok 11895 197: ok 11896 197: ok 11897 197: ok 11898 197: ok 11899 197: ok 11900 197: ok 11901 197: ok 11902 197: ok 11903 197: ok 11904 197: ok 11905 197: ok 11906 197: ok 11907 197: ok 11908 197: ok 11909 197: ok 11910 197: ok 11911 197: ok 11912 197: ok 11913 197: ok 11914 197: ok 11915 197: ok 11916 197: ok 11917 197: ok 11918 197: ok 11919 197: ok 11920 197: ok 11921 197: ok 11922 197: ok 11923 197: ok 11924 197: ok 11925 197: ok 11926 197: ok 11927 197: ok 11928 197: ok 11929 197: ok 11930 197: ok 11931 197: ok 11932 197: ok 11933 197: ok 11934 197: ok 11935 197: ok 11936 197: ok 11937 197: ok 11938 197: ok 11939 197: ok 11940 197: ok 11941 197: ok 11942 197: ok 11943 197: ok 11944 197: ok 11945 197: ok 11946 197: ok 11947 197: ok 11948 197: ok 11949 197: ok 11950 197: ok 11951 197: ok 11952 197: ok 11953 197: ok 11954 197: ok 11955 197: ok 11956 197: ok 11957 197: ok 11958 197: ok 11959 197: ok 11960 197: ok 11961 197: ok 11962 197: ok 11963 197: ok 11964 197: ok 11965 197: ok 11966 197: ok 11967 197: ok 11968 197: ok 11969 197: ok 11970 197: ok 11971 197: ok 11972 197: ok 11973 197: ok 11974 197: ok 11975 197: ok 11976 197: ok 11977 197: ok 11978 197: ok 11979 197: ok 11980 197: ok 11981 197: ok 11982 197: ok 11983 197: ok 11984 197: ok 11985 197: ok 11986 197: ok 11987 197: ok 11988 197: ok 11989 197: ok 11990 197: ok 11991 197: ok 11992 197: ok 11993 197: ok 11994 197: ok 11995 197: ok 11996 197: ok 11997 197: ok 11998 197: ok 11999 197: ok 12000 197: ok 12001 197: ok 12002 197: ok 12003 197: ok 12004 197: ok 12005 197: ok 12006 197: ok 12007 197: ok 12008 197: ok 12009 197: ok 12010 197: ok 12011 197: ok 12012 197: ok 12013 197: ok 12014 197: ok 12015 197: ok 12016 197: ok 12017 197: ok 12018 197: ok 12019 197: ok 12020 197: ok 12021 197: ok 12022 197: ok 12023 197: ok 12024 197: ok 12025 197: ok 12026 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ok 12098 197: ok 12099 197: ok 12100 197: ok 12101 197: ok 12102 197: ok 12103 197: ok 12104 197: ok 12105 197: ok 12106 197: ok 12107 197: ok 12108 197: ok 12109 197: ok 12110 197: ok 12111 197: ok 12112 197: ok 12113 197: ok 12114 197: ok 12115 197: ok 12116 197: ok 12117 197: ok 12118 197: ok 12119 197: ok 12120 197: ok 12121 197: ok 12122 197: ok 12123 197: ok 12124 197: ok 12125 197: ok 12126 197: ok 12127 197: ok 12128 197: ok 12129 197: ok 12130 197: ok 12131 197: ok 12132 197: ok 12133 197: ok 12134 197: ok 12135 197: ok 12136 197: ok 12137 197: ok 12138 197: ok 12139 197: ok 12140 197: ok 12141 197: ok 12142 197: ok 12143 197: ok 12144 197: ok 12145 197: ok 12146 197: ok 12147 197: ok 12148 197: ok 12149 197: ok 12150 197: ok 12151 197: ok 12152 197: ok 12153 197: ok 12154 197: ok 12155 197: ok 12156 197: ok 12157 197: ok 12158 197: ok 12159 197: ok 12160 197: ok 12161 197: ok 12162 197: ok 12163 197: ok 12164 197: ok 12165 197: ok 12166 197: ok 12167 197: ok 12168 197: ok 12169 197: ok 12170 197: ok 12171 197: ok 12172 197: ok 12173 197: ok 12174 197: ok 12175 197: ok 12176 197: ok 12177 197: ok 12178 197: ok 12179 197: ok 12180 197: ok 12181 197: ok 12182 197: ok 12183 197: ok 12184 197: ok 12185 197: ok 12186 197: ok 12187 197: ok 12188 197: ok 12189 197: ok 12190 197: ok 12191 197: ok 12192 197: ok 12193 197: ok 12194 197: ok 12195 197: ok 12196 197: ok 12197 197: ok 12198 197: ok 12199 197: ok 12200 197: ok 12201 197: ok 12202 197: ok 12203 197: ok 12204 197: ok 12205 197: ok 12206 197: ok 12207 197: ok 12208 197: ok 12209 197: ok 12210 197: ok 12211 197: ok 12212 197: ok 12213 197: ok 12214 197: ok 12215 197: ok 12216 197: ok 12217 197: ok 12218 197: ok 12219 197: ok 12220 197: ok 12221 197: ok 12222 197: ok 12223 197: ok 12224 197: ok 12225 197: ok 12226 197: ok 12227 197: ok 12228 197: ok 12229 197: ok 12230 197: ok 12231 197: ok 12232 197: ok 12233 197: ok 12234 197: ok 12235 197: ok 12236 197: ok 12237 197: ok 12238 197: ok 12239 197: ok 12240 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ok 12312 197: ok 12313 197: ok 12314 197: ok 12315 197: ok 12316 197: ok 12317 197: ok 12318 197: ok 12319 197: ok 12320 197: ok 12321 197: ok 12322 197: ok 12323 197: ok 12324 197: ok 12325 197: ok 12326 197: ok 12327 197: ok 12328 197: ok 12329 197: ok 12330 197: ok 12331 197: ok 12332 197: ok 12333 197: ok 12334 197: ok 12335 197: ok 12336 197: ok 12337 197: ok 12338 197: ok 12339 197: ok 12340 197: ok 12341 197: ok 12342 197: ok 12343 197: ok 12344 197: ok 12345 197: ok 12346 197: ok 12347 197: ok 12348 197: ok 12349 197: ok 12350 197: ok 12351 197: ok 12352 197: ok 12353 197: ok 12354 197: ok 12355 197: ok 12356 197: ok 12357 197: ok 12358 197: ok 12359 197: ok 12360 197: ok 12361 197: ok 12362 197: ok 12363 197: ok 12364 197: ok 12365 197: ok 12366 197: ok 12367 197: ok 12368 197: ok 12369 197: ok 12370 197: ok 12371 197: ok 12372 197: ok 12373 197: ok 12374 197: ok 12375 197: ok 12376 197: ok 12377 197: ok 12378 197: ok 12379 197: ok 12380 197: ok 12381 197: ok 12382 197: ok 12383 197: ok 12384 197: ok 12385 197: ok 12386 197: ok 12387 197: ok 12388 197: ok 12389 197: ok 12390 197: ok 12391 197: ok 12392 197: ok 12393 197: ok 12394 197: ok 12395 197: ok 12396 197: ok 12397 197: ok 12398 197: ok 12399 197: ok 12400 197: ok 12401 197: ok 12402 197: ok 12403 197: ok 12404 197: ok 12405 197: ok 12406 197: ok 12407 197: ok 12408 197: ok 12409 197: ok 12410 197: ok 12411 197: ok 12412 197: ok 12413 197: ok 12414 197: ok 12415 197: ok 12416 197: ok 12417 197: ok 12418 197: ok 12419 197: ok 12420 197: ok 12421 197: ok 12422 197: ok 12423 197: ok 12424 197: ok 12425 197: ok 12426 197: ok 12427 197: ok 12428 197: ok 12429 197: ok 12430 197: ok 12431 197: ok 12432 197: ok 12433 197: ok 12434 197: ok 12435 197: ok 12436 197: ok 12437 197: ok 12438 197: ok 12439 197: ok 12440 197: ok 12441 197: ok 12442 197: ok 12443 197: ok 12444 197: ok 12445 197: ok 12446 197: ok 12447 197: ok 12448 197: ok 12449 197: ok 12450 197: ok 12451 197: ok 12452 197: ok 12453 197: ok 12454 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ok 12526 197: ok 12527 197: ok 12528 197: ok 12529 197: ok 12530 197: ok 12531 197: ok 12532 197: ok 12533 197: ok 12534 197: ok 12535 197: ok 12536 197: ok 12537 197: ok 12538 197: ok 12539 197: ok 12540 197: ok 12541 197: ok 12542 197: ok 12543 197: ok 12544 197: ok 12545 197: ok 12546 197: ok 12547 197: ok 12548 197: ok 12549 197: ok 12550 197: ok 12551 197: ok 12552 197: ok 12553 197: ok 12554 197: ok 12555 197: ok 12556 197: ok 12557 197: ok 12558 197: ok 12559 197: ok 12560 197: ok 12561 197: ok 12562 197: ok 12563 197: ok 12564 197: ok 12565 197: ok 12566 197: ok 12567 197: ok 12568 197: ok 12569 197: ok 12570 197: ok 12571 197: ok 12572 197: ok 12573 197: ok 12574 197: ok 12575 197: ok 12576 197: ok 12577 197: ok 12578 197: ok 12579 197: ok 12580 197: ok 12581 197: ok 12582 197: ok 12583 197: ok 12584 197: ok 12585 197: ok 12586 197: ok 12587 197: ok 12588 197: ok 12589 197: ok 12590 197: ok 12591 197: ok 12592 197: ok 12593 197: ok 12594 197: ok 12595 197: ok 12596 197: ok 12597 197: ok 12598 197: ok 12599 197: ok 12600 197: ok 12601 197: ok 12602 197: ok 12603 197: ok 12604 197: ok 12605 197: ok 12606 197: ok 12607 197: ok 12608 197: ok 12609 197: ok 12610 197: ok 12611 197: ok 12612 197: ok 12613 197: ok 12614 197: ok 12615 197: ok 12616 197: ok 12617 197: ok 12618 197: ok 12619 197: ok 12620 197: ok 12621 197: ok 12622 197: ok 12623 197: ok 12624 197: ok 12625 197: ok 12626 197: ok 12627 197: ok 12628 197: ok 12629 197: ok 12630 197: ok 12631 197: ok 12632 197: ok 12633 197: ok 12634 197: ok 12635 197: ok 12636 197: ok 12637 197: ok 12638 197: ok 12639 197: ok 12640 197: ok 12641 197: ok 12642 197: ok 12643 197: ok 12644 197: ok 12645 197: ok 12646 197: ok 12647 197: ok 12648 197: ok 12649 197: ok 12650 197: ok 12651 197: ok 12652 197: ok 12653 197: ok 12654 197: ok 12655 197: ok 12656 197: ok 12657 197: ok 12658 197: ok 12659 197: ok 12660 197: ok 12661 197: ok 12662 197: ok 12663 197: ok 12664 197: ok 12665 197: ok 12666 197: ok 12667 197: ok 12668 197: ok 12669 197: ok 12670 197: ok 12671 197: ok 12672 197: ok 12673 197: ok 12674 197: ok 12675 197: ok 12676 197: ok 12677 197: ok 12678 197: ok 12679 197: ok 12680 197: ok 12681 197: ok 12682 197: ok 12683 197: ok 12684 197: ok 12685 197: ok 12686 197: ok 12687 197: ok 12688 197: ok 12689 197: ok 12690 197: ok 12691 197: ok 12692 197: ok 12693 197: ok 12694 197: ok 12695 197: ok 12696 197: ok 12697 197: ok 12698 197: ok 12699 197: ok 12700 197: ok 12701 197: ok 12702 197: ok 12703 197: ok 12704 197: ok 12705 197: ok 12706 197: ok 12707 197: ok 12708 197: ok 12709 197: ok 12710 197: ok 12711 197: ok 12712 197: ok 12713 197: ok 12714 197: ok 12715 197: ok 12716 197: ok 12717 197: ok 12718 197: ok 12719 197: ok 12720 197: ok 12721 197: ok 12722 197: ok 12723 197: ok 12724 197: ok 12725 197: ok 12726 197: ok 12727 197: ok 12728 197: ok 12729 197: ok 12730 197: ok 12731 197: ok 12732 197: ok 12733 197: ok 12734 197: ok 12735 197: ok 12736 197: ok 12737 197: ok 12738 197: ok 12739 197: ok 12740 197: ok 12741 197: ok 12742 197: ok 12743 197: ok 12744 197: ok 12745 197: ok 12746 197: ok 12747 197: ok 12748 197: ok 12749 197: ok 12750 197: ok 12751 197: ok 12752 197: ok 12753 197: ok 12754 197: ok 12755 197: ok 12756 197: ok 12757 197: ok 12758 197: ok 12759 197: ok 12760 197: ok 12761 197: ok 12762 197: ok 12763 197: ok 12764 197: ok 12765 197: ok 12766 197: ok 12767 197: ok 12768 197: ok 12769 197: ok 12770 197: ok 12771 197: ok 12772 197: ok 12773 197: ok 12774 197: ok 12775 197: ok 12776 197: ok 12777 197: ok 12778 197: ok 12779 197: ok 12780 197: ok 12781 197: ok 12782 197: ok 12783 197: ok 12784 197: ok 12785 197: ok 12786 197: ok 12787 197: ok 12788 197: ok 12789 197: ok 12790 197: ok 12791 197: ok 12792 197: ok 12793 197: ok 12794 197: ok 12795 197: ok 12796 197: ok 12797 197: ok 12798 197: ok 12799 197: ok 12800 197: ok 12801 197: ok 12802 197: ok 12803 197: ok 12804 197: ok 12805 197: ok 12806 197: ok 12807 197: ok 12808 197: ok 12809 197: ok 12810 197: ok 12811 197: ok 12812 197: ok 12813 197: ok 12814 197: ok 12815 197: ok 12816 197: ok 12817 197: ok 12818 197: ok 12819 197: ok 12820 197: ok 12821 197: ok 12822 197: ok 12823 197: ok 12824 197: ok 12825 197: ok 12826 197: ok 12827 197: ok 12828 197: ok 12829 197: ok 12830 197: ok 12831 197: ok 12832 197: ok 12833 197: ok 12834 197: ok 12835 197: ok 12836 197: ok 12837 197: ok 12838 197: ok 12839 197: ok 12840 197: ok 12841 197: ok 12842 197: ok 12843 197: ok 12844 197: ok 12845 197: ok 12846 197: ok 12847 197: ok 12848 197: ok 12849 197: ok 12850 197: ok 12851 197: ok 12852 197: ok 12853 197: ok 12854 197: ok 12855 197: ok 12856 197: ok 12857 197: ok 12858 197: ok 12859 197: ok 12860 197: ok 12861 197: ok 12862 197: ok 12863 197: ok 12864 197: ok 12865 197: ok 12866 197: ok 12867 197: ok 12868 197: ok 12869 197: ok 12870 197: ok 12871 197: ok 12872 197: ok 12873 197: ok 12874 197: ok 12875 197: ok 12876 197: ok 12877 197: ok 12878 197: ok 12879 197: ok 12880 197: ok 12881 197: ok 12882 197: ok 12883 197: ok 12884 197: ok 12885 197: ok 12886 197: ok 12887 197: ok 12888 197: ok 12889 197: ok 12890 197: ok 12891 197: ok 12892 197: ok 12893 197: ok 12894 197: ok 12895 197: ok 12896 197: ok 12897 197: ok 12898 197: ok 12899 197: ok 12900 197: ok 12901 197: ok 12902 197: ok 12903 197: ok 12904 197: ok 12905 197: ok 12906 197: ok 12907 197: ok 12908 197: ok 12909 197: ok 12910 197: ok 12911 197: ok 12912 197: ok 12913 197: ok 12914 197: ok 12915 197: ok 12916 197: ok 12917 197: ok 12918 197: ok 12919 197: ok 12920 197: ok 12921 197: ok 12922 197: ok 12923 197: ok 12924 197: ok 12925 197: ok 12926 197: ok 12927 197: ok 12928 197: ok 12929 197: ok 12930 197: ok 12931 197: ok 12932 197: ok 12933 197: ok 12934 197: ok 12935 197: ok 12936 197: ok 12937 197: ok 12938 197: ok 12939 197: ok 12940 197: ok 12941 197: ok 12942 197: ok 12943 197: ok 12944 197: ok 12945 197: ok 12946 197: ok 12947 197: ok 12948 197: ok 12949 197: ok 12950 197: ok 12951 197: ok 12952 197: ok 12953 197: ok 12954 197: ok 12955 197: ok 12956 197: ok 12957 197: ok 12958 197: ok 12959 197: ok 12960 197: ok 12961 197: ok 12962 197: ok 12963 197: ok 12964 197: ok 12965 197: ok 12966 197: ok 12967 197: ok 12968 197: ok 12969 197: ok 12970 197: ok 12971 197: ok 12972 197: ok 12973 197: ok 12974 197: ok 12975 197: ok 12976 197: ok 12977 197: ok 12978 197: ok 12979 197: ok 12980 197: ok 12981 197: ok 12982 197: ok 12983 197: ok 12984 197: ok 12985 197: ok 12986 197: ok 12987 197: ok 12988 197: ok 12989 197: ok 12990 197: ok 12991 197: ok 12992 197: ok 12993 197: ok 12994 197: ok 12995 197: ok 12996 197: ok 12997 197: ok 12998 197: ok 12999 197: ok 13000 197: ok 13001 197: ok 13002 197: ok 13003 197: ok 13004 197: ok 13005 197: ok 13006 197: ok 13007 197: ok 13008 197: ok 13009 197: ok 13010 197: ok 13011 197: ok 13012 197: ok 13013 197: ok 13014 197: ok 13015 197: ok 13016 197: ok 13017 197: ok 13018 197: ok 13019 197: ok 13020 197: ok 13021 197: ok 13022 197: ok 13023 197: ok 13024 197: ok 13025 197: ok 13026 197: ok 13027 197: ok 13028 197: ok 13029 197: ok 13030 197: ok 13031 197: ok 13032 197: ok 13033 197: ok 13034 197: ok 13035 197: ok 13036 197: ok 13037 197: ok 13038 197: ok 13039 197: ok 13040 197: ok 13041 197: ok 13042 197: ok 13043 197: ok 13044 197: ok 13045 197: ok 13046 197: ok 13047 197: ok 13048 197: ok 13049 197: ok 13050 197: ok 13051 197: ok 13052 197: ok 13053 197: ok 13054 197: ok 13055 197: ok 13056 197: ok 13057 197: ok 13058 197: ok 13059 197: ok 13060 197: ok 13061 197: ok 13062 197: ok 13063 197: ok 13064 197: ok 13065 197: ok 13066 197: ok 13067 197: ok 13068 197: ok 13069 197: ok 13070 197: ok 13071 197: ok 13072 197: ok 13073 197: ok 13074 197: ok 13075 197: ok 13076 197: ok 13077 197: ok 13078 197: ok 13079 197: ok 13080 197: ok 13081 197: ok 13082 197: ok 13083 197: ok 13084 197: ok 13085 197: ok 13086 197: ok 13087 197: ok 13088 197: ok 13089 197: ok 13090 197: ok 13091 197: ok 13092 197: ok 13093 197: ok 13094 197: ok 13095 197: ok 13096 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ok 13168 197: ok 13169 197: ok 13170 197: ok 13171 197: ok 13172 197: ok 13173 197: ok 13174 197: ok 13175 197: ok 13176 197: ok 13177 197: ok 13178 197: ok 13179 197: ok 13180 197: ok 13181 197: ok 13182 197: ok 13183 197: ok 13184 197: ok 13185 197: ok 13186 197: ok 13187 197: ok 13188 197: ok 13189 197: ok 13190 197: ok 13191 197: ok 13192 197: ok 13193 197: ok 13194 197: ok 13195 197: ok 13196 197: ok 13197 197: ok 13198 197: ok 13199 197: ok 13200 197: ok 13201 197: ok 13202 197: ok 13203 197: ok 13204 197: ok 13205 197: ok 13206 197: ok 13207 197: ok 13208 197: ok 13209 197: ok 13210 197: ok 13211 197: ok 13212 197: ok 13213 197: ok 13214 197: ok 13215 197: ok 13216 197: ok 13217 197: ok 13218 197: ok 13219 197: ok 13220 197: ok 13221 197: ok 13222 197: ok 13223 197: ok 13224 197: ok 13225 197: ok 13226 197: ok 13227 197: ok 13228 197: ok 13229 197: ok 13230 197: ok 13231 197: ok 13232 197: ok 13233 197: ok 13234 197: ok 13235 197: ok 13236 197: ok 13237 197: ok 13238 197: ok 13239 197: ok 13240 197: ok 13241 197: ok 13242 197: ok 13243 197: ok 13244 197: ok 13245 197: ok 13246 197: ok 13247 197: ok 13248 197: ok 13249 197: ok 13250 197: ok 13251 197: ok 13252 197: ok 13253 197: ok 13254 197: ok 13255 197: ok 13256 197: ok 13257 197: ok 13258 197: ok 13259 197: ok 13260 197: ok 13261 197: ok 13262 197: ok 13263 197: ok 13264 197: ok 13265 197: ok 13266 197: ok 13267 197: ok 13268 197: ok 13269 197: ok 13270 197: ok 13271 197: ok 13272 197: ok 13273 197: ok 13274 197: ok 13275 197: ok 13276 197: ok 13277 197: ok 13278 197: ok 13279 197: ok 13280 197: ok 13281 197: ok 13282 197: ok 13283 197: ok 13284 197: ok 13285 197: ok 13286 197: ok 13287 197: ok 13288 197: ok 13289 197: ok 13290 197: ok 13291 197: ok 13292 197: ok 13293 197: ok 13294 197: ok 13295 197: ok 13296 197: ok 13297 197: ok 13298 197: ok 13299 197: ok 13300 197: ok 13301 197: ok 13302 197: ok 13303 197: ok 13304 197: ok 13305 197: ok 13306 197: ok 13307 197: ok 13308 197: ok 13309 197: ok 13310 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13453 197: ok 13454 197: ok 13455 197: ok 13456 197: ok 13457 197: ok 13458 197: ok 13459 197: ok 13460 197: ok 13461 197: ok 13462 197: ok 13463 197: ok 13464 197: ok 13465 197: ok 13466 197: ok 13467 197: ok 13468 197: ok 13469 197: ok 13470 197: ok 13471 197: ok 13472 197: ok 13473 197: ok 13474 197: ok 13475 197: ok 13476 197: ok 13477 197: ok 13478 197: ok 13479 197: ok 13480 197: ok 13481 197: ok 13482 197: ok 13483 197: ok 13484 197: ok 13485 197: ok 13486 197: ok 13487 197: ok 13488 197: ok 13489 197: ok 13490 197: ok 13491 197: ok 13492 197: ok 13493 197: ok 13494 197: ok 13495 197: ok 13496 197: ok 13497 197: ok 13498 197: ok 13499 197: ok 13500 197: ok 13501 197: ok 13502 197: ok 13503 197: ok 13504 197: ok 13505 197: ok 13506 197: ok 13507 197: ok 13508 197: ok 13509 197: ok 13510 197: ok 13511 197: ok 13512 197: ok 13513 197: ok 13514 197: ok 13515 197: ok 13516 197: ok 13517 197: ok 13518 197: ok 13519 197: ok 13520 197: ok 13521 197: ok 13522 197: ok 13523 197: ok 13524 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ok 13810 197: ok 13811 197: ok 13812 197: ok 13813 197: ok 13814 197: ok 13815 197: ok 13816 197: ok 13817 197: ok 13818 197: ok 13819 197: ok 13820 197: ok 13821 197: ok 13822 197: ok 13823 197: ok 13824 197: ok 13825 197: ok 13826 197: ok 13827 197: ok 13828 197: ok 13829 197: ok 13830 197: ok 13831 197: ok 13832 197: ok 13833 197: ok 13834 197: ok 13835 197: ok 13836 197: ok 13837 197: ok 13838 197: ok 13839 197: ok 13840 197: ok 13841 197: ok 13842 197: ok 13843 197: ok 13844 197: ok 13845 197: ok 13846 197: ok 13847 197: ok 13848 197: ok 13849 197: ok 13850 197: ok 13851 197: ok 13852 197: ok 13853 197: ok 13854 197: ok 13855 197: ok 13856 197: ok 13857 197: ok 13858 197: ok 13859 197: ok 13860 197: ok 13861 197: ok 13862 197: ok 13863 197: ok 13864 197: ok 13865 197: ok 13866 197: ok 13867 197: ok 13868 197: ok 13869 197: ok 13870 197: ok 13871 197: ok 13872 197: ok 13873 197: ok 13874 197: ok 13875 197: ok 13876 197: ok 13877 197: ok 13878 197: ok 13879 197: ok 13880 197: ok 13881 197: ok 13882 197: ok 13883 197: ok 13884 197: ok 13885 197: ok 13886 197: ok 13887 197: ok 13888 197: ok 13889 197: ok 13890 197: ok 13891 197: ok 13892 197: ok 13893 197: ok 13894 197: ok 13895 197: ok 13896 197: ok 13897 197: ok 13898 197: ok 13899 197: ok 13900 197: ok 13901 197: ok 13902 197: ok 13903 197: ok 13904 197: ok 13905 197: ok 13906 197: ok 13907 197: ok 13908 197: ok 13909 197: ok 13910 197: ok 13911 197: ok 13912 197: ok 13913 197: ok 13914 197: ok 13915 197: ok 13916 197: ok 13917 197: ok 13918 197: ok 13919 197: ok 13920 197: ok 13921 197: ok 13922 197: ok 13923 197: ok 13924 197: ok 13925 197: ok 13926 197: ok 13927 197: ok 13928 197: ok 13929 197: ok 13930 197: ok 13931 197: ok 13932 197: ok 13933 197: ok 13934 197: ok 13935 197: ok 13936 197: ok 13937 197: ok 13938 197: ok 13939 197: ok 13940 197: ok 13941 197: ok 13942 197: ok 13943 197: ok 13944 197: ok 13945 197: ok 13946 197: ok 13947 197: ok 13948 197: ok 13949 197: ok 13950 197: ok 13951 197: ok 13952 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ok 14024 197: ok 14025 197: ok 14026 197: ok 14027 197: ok 14028 197: ok 14029 197: ok 14030 197: ok 14031 197: ok 14032 197: ok 14033 197: ok 14034 197: ok 14035 197: ok 14036 197: ok 14037 197: ok 14038 197: ok 14039 197: ok 14040 197: ok 14041 197: ok 14042 197: ok 14043 197: ok 14044 197: ok 14045 197: ok 14046 197: ok 14047 197: ok 14048 197: ok 14049 197: ok 14050 197: ok 14051 197: ok 14052 197: ok 14053 197: ok 14054 197: ok 14055 197: ok 14056 197: ok 14057 197: ok 14058 197: ok 14059 197: ok 14060 197: ok 14061 197: ok 14062 197: ok 14063 197: ok 14064 197: ok 14065 197: ok 14066 197: ok 14067 197: ok 14068 197: ok 14069 197: ok 14070 197: ok 14071 197: ok 14072 197: ok 14073 197: ok 14074 197: ok 14075 197: ok 14076 197: ok 14077 197: ok 14078 197: ok 14079 197: ok 14080 197: ok 14081 197: ok 14082 197: ok 14083 197: ok 14084 197: ok 14085 197: ok 14086 197: ok 14087 197: ok 14088 197: ok 14089 197: ok 14090 197: ok 14091 197: ok 14092 197: ok 14093 197: ok 14094 197: ok 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ok 14238 197: ok 14239 197: ok 14240 197: ok 14241 197: ok 14242 197: ok 14243 197: ok 14244 197: ok 14245 197: ok 14246 197: ok 14247 197: ok 14248 197: ok 14249 197: ok 14250 197: ok 14251 197: ok 14252 197: ok 14253 197: ok 14254 197: ok 14255 197: ok 14256 197: ok 14257 197: ok 14258 197: ok 14259 197: ok 14260 197: ok 14261 197: ok 14262 197: ok 14263 197: ok 14264 197: ok 14265 197: ok 14266 197: ok 14267 197: ok 14268 197: ok 14269 197: ok 14270 197: ok 14271 197: ok 14272 197: ok 14273 197: ok 14274 197: ok 14275 197: ok 14276 197: ok 14277 197: ok 14278 197: ok 14279 197: ok 14280 197: ok 14281 197: ok 14282 197: ok 14283 197: ok 14284 197: ok 14285 197: ok 14286 197: ok 14287 197: ok 14288 197: ok 14289 197: ok 14290 197: ok 14291 197: ok 14292 197: ok 14293 197: ok 14294 197: ok 14295 197: ok 14296 197: ok 14297 197: ok 14298 197: ok 14299 197: ok 14300 197: ok 14301 197: ok 14302 197: ok 14303 197: ok 14304 197: ok 14305 197: ok 14306 197: ok 14307 197: ok 14308 197: ok 14309 197: ok 14310 197: ok 14311 197: ok 14312 197: ok 14313 197: ok 14314 197: ok 14315 197: ok 14316 197: ok 14317 197: ok 14318 197: ok 14319 197: ok 14320 197: ok 14321 197: ok 14322 197: ok 14323 197: ok 14324 197: ok 14325 197: ok 14326 197: ok 14327 197: ok 14328 197: ok 14329 197: ok 14330 197: ok 14331 197: ok 14332 197: ok 14333 197: ok 14334 197: ok 14335 197: ok 14336 197: ok 14337 197: ok 14338 197: ok 14339 197: ok 14340 197: ok 14341 197: ok 14342 197: ok 14343 197: ok 14344 197: ok 14345 197: ok 14346 197: ok 14347 197: ok 14348 197: ok 14349 197: ok 14350 197: ok 14351 197: ok 14352 197: ok 14353 197: ok 14354 197: ok 14355 197: ok 14356 197: ok 14357 197: ok 14358 197: ok 14359 197: ok 14360 197: ok 14361 197: ok 14362 197: ok 14363 197: ok 14364 197: ok 14365 197: ok 14366 197: ok 14367 197: ok 14368 197: ok 14369 197: ok 14370 197: ok 14371 197: ok 14372 197: ok 14373 197: ok 14374 197: ok 14375 197: ok 14376 197: ok 14377 197: ok 14378 197: ok 14379 197: ok 14380 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ok 14452 197: ok 14453 197: ok 14454 197: ok 14455 197: ok 14456 197: ok 14457 197: ok 14458 197: ok 14459 197: ok 14460 197: ok 14461 197: ok 14462 197: ok 14463 197: ok 14464 197: ok 14465 197: ok 14466 197: ok 14467 197: ok 14468 197: ok 14469 197: ok 14470 197: ok 14471 197: ok 14472 197: ok 14473 197: ok 14474 197: ok 14475 197: ok 14476 197: ok 14477 197: ok 14478 197: ok 14479 197: ok 14480 197: ok 14481 197: ok 14482 197: ok 14483 197: ok 14484 197: ok 14485 197: ok 14486 197: ok 14487 197: ok 14488 197: ok 14489 197: ok 14490 197: ok 14491 197: ok 14492 197: ok 14493 197: ok 14494 197: ok 14495 197: ok 14496 197: ok 14497 197: ok 14498 197: ok 14499 197: ok 14500 197: ok 14501 197: ok 14502 197: ok 14503 197: ok 14504 197: ok 14505 197: ok 14506 197: ok 14507 197: ok 14508 197: ok 14509 197: ok 14510 197: ok 14511 197: ok 14512 197: ok 14513 197: ok 14514 197: ok 14515 197: ok 14516 197: ok 14517 197: ok 14518 197: ok 14519 197: ok 14520 197: ok 14521 197: ok 14522 197: ok 14523 197: ok 14524 197: ok 14525 197: ok 14526 197: ok 14527 197: ok 14528 197: ok 14529 197: ok 14530 197: ok 14531 197: ok 14532 197: ok 14533 197: ok 14534 197: ok 14535 197: ok 14536 197: ok 14537 197: ok 14538 197: ok 14539 197: ok 14540 197: ok 14541 197: ok 14542 197: ok 14543 197: ok 14544 197: ok 14545 197: ok 14546 197: ok 14547 197: ok 14548 197: ok 14549 197: ok 14550 197: ok 14551 197: ok 14552 197: ok 14553 197: ok 14554 197: ok 14555 197: ok 14556 197: ok 14557 197: ok 14558 197: ok 14559 197: ok 14560 197: ok 14561 197: ok 14562 197: ok 14563 197: ok 14564 197: ok 14565 197: ok 14566 197: ok 14567 197: ok 14568 197: ok 14569 197: ok 14570 197: ok 14571 197: ok 14572 197: ok 14573 197: ok 14574 197: ok 14575 197: ok 14576 197: ok 14577 197: ok 14578 197: ok 14579 197: ok 14580 197: ok 14581 197: ok 14582 197: ok 14583 197: ok 14584 197: ok 14585 197: ok 14586 197: ok 14587 197: ok 14588 197: ok 14589 197: ok 14590 197: ok 14591 197: ok 14592 197: ok 14593 197: ok 14594 197: ok 14595 197: ok 14596 197: ok 14597 197: ok 14598 197: ok 14599 197: ok 14600 197: ok 14601 197: ok 14602 197: ok 14603 197: ok 14604 197: ok 14605 197: ok 14606 197: ok 14607 197: ok 14608 197: ok 14609 197: ok 14610 197: ok 14611 197: ok 14612 197: ok 14613 197: ok 14614 197: ok 14615 197: ok 14616 197: ok 14617 197: ok 14618 197: ok 14619 197: ok 14620 197: ok 14621 197: ok 14622 197: ok 14623 197: ok 14624 197: ok 14625 197: ok 14626 197: ok 14627 197: ok 14628 197: ok 14629 197: ok 14630 197: ok 14631 197: ok 14632 197: ok 14633 197: ok 14634 197: ok 14635 197: ok 14636 197: ok 14637 197: ok 14638 197: ok 14639 197: ok 14640 197: ok 14641 197: ok 14642 197: ok 14643 197: ok 14644 197: ok 14645 197: ok 14646 197: ok 14647 197: ok 14648 197: ok 14649 197: ok 14650 197: ok 14651 197: ok 14652 197: ok 14653 197: ok 14654 197: ok 14655 197: ok 14656 197: ok 14657 197: ok 14658 197: ok 14659 197: ok 14660 197: ok 14661 197: ok 14662 197: ok 14663 197: ok 14664 197: ok 14665 197: ok 14666 197: ok 14667 197: ok 14668 197: ok 14669 197: ok 14670 197: ok 14671 197: ok 14672 197: ok 14673 197: ok 14674 197: ok 14675 197: ok 14676 197: ok 14677 197: ok 14678 197: ok 14679 197: ok 14680 197: ok 14681 197: ok 14682 197: ok 14683 197: ok 14684 197: ok 14685 197: ok 14686 197: ok 14687 197: ok 14688 197: ok 14689 197: ok 14690 197: ok 14691 197: ok 14692 197: ok 14693 197: ok 14694 197: ok 14695 197: ok 14696 197: ok 14697 197: ok 14698 197: ok 14699 197: ok 14700 197: ok 14701 197: ok 14702 197: ok 14703 197: ok 14704 197: ok 14705 197: ok 14706 197: ok 14707 197: ok 14708 197: ok 14709 197: ok 14710 197: ok 14711 197: ok 14712 197: ok 14713 197: ok 14714 197: ok 14715 197: ok 14716 197: ok 14717 197: ok 14718 197: ok 14719 197: ok 14720 197: ok 14721 197: ok 14722 197: ok 14723 197: ok 14724 197: ok 14725 197: ok 14726 197: ok 14727 197: ok 14728 197: ok 14729 197: ok 14730 197: ok 14731 197: ok 14732 197: ok 14733 197: ok 14734 197: ok 14735 197: ok 14736 197: ok 14737 197: ok 14738 197: ok 14739 197: ok 14740 197: ok 14741 197: ok 14742 197: ok 14743 197: ok 14744 197: ok 14745 197: ok 14746 197: ok 14747 197: ok 14748 197: ok 14749 197: ok 14750 197: ok 14751 197: ok 14752 197: ok 14753 197: ok 14754 197: ok 14755 197: ok 14756 197: ok 14757 197: ok 14758 197: ok 14759 197: ok 14760 197: ok 14761 197: ok 14762 197: ok 14763 197: ok 14764 197: ok 14765 197: ok 14766 197: ok 14767 197: ok 14768 197: ok 14769 197: ok 14770 197: ok 14771 197: ok 14772 197: ok 14773 197: ok 14774 197: ok 14775 197: ok 14776 197: ok 14777 197: ok 14778 197: ok 14779 197: ok 14780 197: ok 14781 197: ok 14782 197: ok 14783 197: ok 14784 197: ok 14785 197: ok 14786 197: ok 14787 197: ok 14788 197: ok 14789 197: ok 14790 197: ok 14791 197: ok 14792 197: ok 14793 197: ok 14794 197: ok 14795 197: ok 14796 197: ok 14797 197: ok 14798 197: ok 14799 197: ok 14800 197: ok 14801 197: ok 14802 197: ok 14803 197: ok 14804 197: ok 14805 197: ok 14806 197: ok 14807 197: ok 14808 197: ok 14809 197: ok 14810 197: ok 14811 197: ok 14812 197: ok 14813 197: ok 14814 197: ok 14815 197: ok 14816 197: ok 14817 197: ok 14818 197: ok 14819 197: ok 14820 197: ok 14821 197: ok 14822 197: ok 14823 197: ok 14824 197: ok 14825 197: ok 14826 197: ok 14827 197: ok 14828 197: ok 14829 197: ok 14830 197: ok 14831 197: ok 14832 197: ok 14833 197: ok 14834 197: ok 14835 197: ok 14836 197: ok 14837 197: ok 14838 197: ok 14839 197: ok 14840 197: ok 14841 197: ok 14842 197: ok 14843 197: ok 14844 197: ok 14845 197: ok 14846 197: ok 14847 197: ok 14848 197: ok 14849 197: ok 14850 197: ok 14851 197: ok 14852 197: ok 14853 197: ok 14854 197: ok 14855 197: ok 14856 197: ok 14857 197: ok 14858 197: ok 14859 197: ok 14860 197: ok 14861 197: ok 14862 197: ok 14863 197: ok 14864 197: ok 14865 197: ok 14866 197: ok 14867 197: ok 14868 197: ok 14869 197: ok 14870 197: ok 14871 197: ok 14872 197: ok 14873 197: ok 14874 197: ok 14875 197: ok 14876 197: ok 14877 197: ok 14878 197: ok 14879 197: ok 14880 197: ok 14881 197: ok 14882 197: ok 14883 197: ok 14884 197: ok 14885 197: ok 14886 197: ok 14887 197: ok 14888 197: ok 14889 197: ok 14890 197: ok 14891 197: ok 14892 197: ok 14893 197: ok 14894 197: ok 14895 197: ok 14896 197: ok 14897 197: ok 14898 197: ok 14899 197: ok 14900 197: ok 14901 197: ok 14902 197: ok 14903 197: ok 14904 197: ok 14905 197: ok 14906 197: ok 14907 197: ok 14908 197: ok 14909 197: ok 14910 197: ok 14911 197: ok 14912 197: ok 14913 197: ok 14914 197: ok 14915 197: ok 14916 197: ok 14917 197: ok 14918 197: ok 14919 197: ok 14920 197: ok 14921 197: ok 14922 197: ok 14923 197: ok 14924 197: ok 14925 197: ok 14926 197: ok 14927 197: ok 14928 197: ok 14929 197: ok 14930 197: ok 14931 197: ok 14932 197: ok 14933 197: ok 14934 197: ok 14935 197: ok 14936 197: ok 14937 197: ok 14938 197: ok 14939 197: ok 14940 197: ok 14941 197: ok 14942 197: ok 14943 197: ok 14944 197: ok 14945 197: ok 14946 197: ok 14947 197: ok 14948 197: ok 14949 197: ok 14950 197: ok 14951 197: ok 14952 197: ok 14953 197: ok 14954 197: ok 14955 197: ok 14956 197: ok 14957 197: ok 14958 197: ok 14959 197: ok 14960 197: ok 14961 197: ok 14962 197: ok 14963 197: ok 14964 197: ok 14965 197: ok 14966 197: ok 14967 197: ok 14968 197: ok 14969 197: ok 14970 197: ok 14971 197: ok 14972 197: ok 14973 197: ok 14974 197: ok 14975 197: ok 14976 197: ok 14977 197: ok 14978 197: ok 14979 197: ok 14980 197: ok 14981 197: ok 14982 197: ok 14983 197: ok 14984 197: ok 14985 197: ok 14986 197: ok 14987 197: ok 14988 197: ok 14989 197: ok 14990 197: ok 14991 197: ok 14992 197: ok 14993 197: ok 14994 197: ok 14995 197: ok 14996 197: ok 14997 197: ok 14998 197: ok 14999 197: ok 15000 197: ok 15001 197: ok 15002 197: ok 15003 197: ok 15004 197: ok 15005 197: ok 15006 197: ok 15007 197: ok 15008 197: ok 15009 197: ok 15010 197: ok 15011 197: ok 15012 197: ok 15013 197: ok 15014 197: ok 15015 197: ok 15016 197: ok 15017 197: ok 15018 197: ok 15019 197: ok 15020 197: ok 15021 197: ok 15022 197: ok 15023 197: ok 15024 197: ok 15025 197: ok 15026 197: ok 15027 197: ok 15028 197: ok 15029 197: ok 15030 197: ok 15031 197: ok 15032 197: ok 15033 197: ok 15034 197: ok 15035 197: ok 15036 197: ok 15037 197: ok 15038 197: ok 15039 197: ok 15040 197: ok 15041 197: ok 15042 197: ok 15043 197: ok 15044 197: ok 15045 197: ok 15046 197: ok 15047 197: ok 15048 197: ok 15049 197: ok 15050 197: ok 15051 197: ok 15052 197: ok 15053 197: ok 15054 197: ok 15055 197: ok 15056 197: ok 15057 197: ok 15058 197: ok 15059 197: ok 15060 197: ok 15061 197: ok 15062 197: ok 15063 197: ok 15064 197: ok 15065 197: ok 15066 197: ok 15067 197: ok 15068 197: ok 15069 197: ok 15070 197: ok 15071 197: ok 15072 197: ok 15073 197: ok 15074 197: ok 15075 197: ok 15076 197: ok 15077 197: ok 15078 197: ok 15079 197: ok 15080 197: ok 15081 197: ok 15082 197: ok 15083 197: ok 15084 197: ok 15085 197: ok 15086 197: ok 15087 197: ok 15088 197: ok 15089 197: ok 15090 197: ok 15091 197: ok 15092 197: ok 15093 197: ok 15094 197: ok 15095 197: ok 15096 197: ok 15097 197: ok 15098 197: ok 15099 197: ok 15100 197: ok 15101 197: ok 15102 197: ok 15103 197: ok 15104 197: ok 15105 197: ok 15106 197: ok 15107 197: ok 15108 197: ok 15109 197: ok 15110 197: ok 15111 197: ok 15112 197: ok 15113 197: ok 15114 197: ok 15115 197: ok 15116 197: ok 15117 197: ok 15118 197: ok 15119 197: ok 15120 197: ok 15121 197: ok 15122 197: ok 15123 197: ok 15124 197: ok 15125 197: ok 15126 197: ok 15127 197: ok 15128 197: ok 15129 197: ok 15130 197: ok 15131 197: ok 15132 197: ok 15133 197: ok 15134 197: ok 15135 197: ok 15136 197: ok 15137 197: ok 15138 197: ok 15139 197: ok 15140 197: ok 15141 197: ok 15142 197: ok 15143 197: ok 15144 197: ok 15145 197: ok 15146 197: ok 15147 197: ok 15148 197: ok 15149 197: ok 15150 197: ok 15151 197: ok 15152 197: ok 15153 197: ok 15154 197: ok 15155 197: ok 15156 197: ok 15157 197: ok 15158 197: ok 15159 197: ok 15160 197: ok 15161 197: ok 15162 197: ok 15163 197: ok 15164 197: ok 15165 197: ok 15166 197: ok 15167 197: ok 15168 197: ok 15169 197: ok 15170 197: ok 15171 197: ok 15172 197: ok 15173 197: ok 15174 197: ok 15175 197: ok 15176 197: ok 15177 197: ok 15178 197: ok 15179 197: ok 15180 197: ok 15181 197: ok 15182 197: ok 15183 197: ok 15184 197: ok 15185 197: ok 15186 197: ok 15187 197: ok 15188 197: ok 15189 197: ok 15190 197: ok 15191 197: ok 15192 197: ok 15193 197: ok 15194 197: ok 15195 197: ok 15196 197: ok 15197 197: ok 15198 197: ok 15199 197: ok 15200 197: ok 15201 197: ok 15202 197: ok 15203 197: ok 15204 197: ok 15205 197: ok 15206 197: ok 15207 197: ok 15208 197: ok 15209 197: ok 15210 197: ok 15211 197: ok 15212 197: ok 15213 197: ok 15214 197: ok 15215 197: ok 15216 197: ok 15217 197: ok 15218 197: ok 15219 197: ok 15220 197: ok 15221 197: ok 15222 197: ok 15223 197: ok 15224 197: ok 15225 197: ok 15226 197: ok 15227 197: ok 15228 197: ok 15229 197: ok 15230 197: ok 15231 197: ok 15232 197: ok 15233 197: ok 15234 197: ok 15235 197: ok 15236 197: ok 15237 197: ok 15238 197: ok 15239 197: ok 15240 197: ok 15241 197: ok 15242 197: ok 15243 197: ok 15244 197: ok 15245 197: ok 15246 197: ok 15247 197: ok 15248 197: ok 15249 197: ok 15250 197: ok 15251 197: ok 15252 197: ok 15253 197: ok 15254 197: ok 15255 197: ok 15256 197: ok 15257 197: ok 15258 197: ok 15259 197: ok 15260 197: ok 15261 197: ok 15262 197: ok 15263 197: ok 15264 197: ok 15265 197: ok 15266 197: ok 15267 197: ok 15268 197: ok 15269 197: ok 15270 197: ok 15271 197: ok 15272 197: ok 15273 197: ok 15274 197: ok 15275 197: ok 15276 197: ok 15277 197: ok 15278 197: ok 15279 197: ok 15280 197: ok 15281 197: ok 15282 197: ok 15283 197: ok 15284 197: ok 15285 197: ok 15286 197: ok 15287 197: ok 15288 197: ok 15289 197: ok 15290 197: ok 15291 197: ok 15292 197: ok 15293 197: ok 15294 197: ok 15295 197: ok 15296 197: ok 15297 197: ok 15298 197: ok 15299 197: ok 15300 197: ok 15301 197: ok 15302 197: ok 15303 197: ok 15304 197: ok 15305 197: ok 15306 197: ok 15307 197: ok 15308 197: ok 15309 197: ok 15310 197: ok 15311 197: ok 15312 197: ok 15313 197: ok 15314 197: ok 15315 197: ok 15316 197: ok 15317 197: ok 15318 197: ok 15319 197: ok 15320 197: ok 15321 197: ok 15322 197: ok 15323 197: ok 15324 197: ok 15325 197: ok 15326 197: ok 15327 197: ok 15328 197: ok 15329 197: ok 15330 197: ok 15331 197: ok 15332 197: ok 15333 197: ok 15334 197: ok 15335 197: ok 15336 197: ok 15337 197: ok 15338 197: ok 15339 197: ok 15340 197: ok 15341 197: ok 15342 197: ok 15343 197: ok 15344 197: ok 15345 197: ok 15346 197: ok 15347 197: ok 15348 197: ok 15349 197: ok 15350 197: ok 15351 197: ok 15352 197: ok 15353 197: ok 15354 197: ok 15355 197: ok 15356 197: ok 15357 197: ok 15358 197: ok 15359 197: ok 15360 197: ok 15361 197: ok 15362 197: ok 15363 197: ok 15364 197: ok 15365 197: ok 15366 197: ok 15367 197: ok 15368 197: ok 15369 197: ok 15370 197: ok 15371 197: ok 15372 197: ok 15373 197: ok 15374 197: ok 15375 197: ok 15376 197: ok 15377 197: ok 15378 197: ok 15379 197: ok 15380 197: ok 15381 197: ok 15382 197: ok 15383 197: ok 15384 197: ok 15385 197: ok 15386 197: ok 15387 197: ok 15388 197: ok 15389 197: ok 15390 197: ok 15391 197: ok 15392 197: ok 15393 197: ok 15394 197: ok 15395 197: ok 15396 197: ok 15397 197: ok 15398 197: ok 15399 197: ok 15400 197: ok 15401 197: ok 15402 197: ok 15403 197: ok 15404 197: ok 15405 197: ok 15406 197: ok 15407 197: ok 15408 197: ok 15409 197: ok 15410 197: ok 15411 197: ok 15412 197: ok 15413 197: ok 15414 197: ok 15415 197: ok 15416 197: ok 15417 197: ok 15418 197: ok 15419 197: ok 15420 197: ok 15421 197: ok 15422 197: ok 15423 197: ok 15424 197: ok 15425 197: ok 15426 197: ok 15427 197: ok 15428 197: ok 15429 197: ok 15430 197: ok 15431 197: ok 15432 197: ok 15433 197: ok 15434 197: ok 15435 197: ok 15436 197: ok 15437 197: ok 15438 197: ok 15439 197: ok 15440 197: ok 15441 197: ok 15442 197: ok 15443 197: ok 15444 197: ok 15445 197: ok 15446 197: ok 15447 197: ok 15448 197: ok 15449 197: ok 15450 197: ok 15451 197: ok 15452 197: ok 15453 197: ok 15454 197: ok 15455 197: ok 15456 197: ok 15457 197: ok 15458 197: ok 15459 197: ok 15460 197: ok 15461 197: ok 15462 197: ok 15463 197: ok 15464 197: ok 15465 197: ok 15466 197: ok 15467 197: ok 15468 197: ok 15469 197: ok 15470 197: ok 15471 197: ok 15472 197: ok 15473 197: ok 15474 197: ok 15475 197: ok 15476 197: ok 15477 197: ok 15478 197: ok 15479 197: ok 15480 197: ok 15481 197: ok 15482 197: ok 15483 197: ok 15484 197: ok 15485 197: ok 15486 197: ok 15487 197: ok 15488 197: ok 15489 197: ok 15490 197: ok 15491 197: ok 15492 197: ok 15493 197: ok 15494 197: ok 15495 197: ok 15496 197: ok 15497 197: ok 15498 197: ok 15499 197: ok 15500 197: ok 15501 197: ok 15502 197: ok 15503 197: ok 15504 197: ok 15505 197: ok 15506 197: ok 15507 197: ok 15508 197: ok 15509 197: ok 15510 197: ok 15511 197: ok 15512 197: ok 15513 197: ok 15514 197: ok 15515 197: ok 15516 197: ok 15517 197: ok 15518 197: ok 15519 197: ok 15520 197: ok 15521 197: ok 15522 197: ok 15523 197: ok 15524 197: ok 15525 197: ok 15526 197: ok 15527 197: ok 15528 197: ok 15529 197: ok 15530 197: ok 15531 197: ok 15532 197: ok 15533 197: ok 15534 197: ok 15535 197: ok 15536 197: ok 15537 197: ok 15538 197: ok 15539 197: ok 15540 197: ok 15541 197: ok 15542 197: ok 15543 197: ok 15544 197: ok 15545 197: ok 15546 197: ok 15547 197: ok 15548 197: ok 15549 197: ok 15550 197: ok 15551 197: ok 15552 197: ok 15553 197: ok 15554 197: ok 15555 197: ok 15556 197: ok 15557 197: ok 15558 197: ok 15559 197: ok 15560 197: ok 15561 197: ok 15562 197: ok 15563 197: ok 15564 197: ok 15565 197: ok 15566 197: ok 15567 197: ok 15568 197: ok 15569 197: ok 15570 197: ok 15571 197: ok 15572 197: ok 15573 197: ok 15574 197: ok 15575 197: ok 15576 197: ok 15577 197: ok 15578 197: ok 15579 197: ok 15580 197: ok 15581 197: ok 15582 197: ok 15583 197: ok 15584 197: ok 15585 197: ok 15586 197: ok 15587 197: ok 15588 197: ok 15589 197: ok 15590 197: ok 15591 197: ok 15592 197: ok 15593 197: ok 15594 197: ok 15595 197: ok 15596 197: ok 15597 197: ok 15598 197: ok 15599 197: ok 15600 197: ok 15601 197: ok 15602 197: ok 15603 197: ok 15604 197: ok 15605 197: ok 15606 197: ok 15607 197: ok 15608 197: ok 15609 197: ok 15610 197: ok 15611 197: ok 15612 197: ok 15613 197: ok 15614 197: ok 15615 197: ok 15616 197: ok 15617 197: ok 15618 197: ok 15619 197: ok 15620 197: ok 15621 197: ok 15622 197: ok 15623 197: ok 15624 197: ok 15625 197: ok 15626 197: ok 15627 197: ok 15628 197: ok 15629 197: ok 15630 197: ok 15631 197: ok 15632 197: ok 15633 197: ok 15634 197: ok 15635 197: ok 15636 197: ok 15637 197: ok 15638 197: ok 15639 197: ok 15640 197: ok 15641 197: ok 15642 197: ok 15643 197: ok 15644 197: ok 15645 197: ok 15646 197: ok 15647 197: ok 15648 197: ok 15649 197: ok 15650 197: ok 15651 197: ok 15652 197: ok 15653 197: ok 15654 197: ok 15655 197: ok 15656 197: ok 15657 197: ok 15658 197: ok 15659 197: ok 15660 197: ok 15661 197: ok 15662 197: ok 15663 197: ok 15664 197: ok 15665 197: ok 15666 197: ok 15667 197: ok 15668 197: ok 15669 197: ok 15670 197: ok 15671 197: ok 15672 197: ok 15673 197: ok 15674 197: ok 15675 197: ok 15676 197: ok 15677 197: ok 15678 197: ok 15679 197: ok 15680 197: ok 15681 197: ok 15682 197: ok 15683 197: ok 15684 197: ok 15685 197: ok 15686 197: ok 15687 197: ok 15688 197: ok 15689 197: ok 15690 197: ok 15691 197: ok 15692 197: ok 15693 197: ok 15694 197: ok 15695 197: ok 15696 197: ok 15697 197: ok 15698 197: ok 15699 197: ok 15700 197: ok 15701 197: ok 15702 197: ok 15703 197: ok 15704 197: ok 15705 197: ok 15706 197: ok 15707 197: ok 15708 197: ok 15709 197: ok 15710 197: ok 15711 197: ok 15712 197: ok 15713 197: ok 15714 197: ok 15715 197: ok 15716 197: ok 15717 197: ok 15718 197: ok 15719 197: ok 15720 197: ok 15721 197: ok 15722 197: ok 15723 197: ok 15724 197: ok 15725 197: ok 15726 197: ok 15727 197: ok 15728 197: ok 15729 197: ok 15730 197: ok 15731 197: ok 15732 197: ok 15733 197: ok 15734 197: ok 15735 197: ok 15736 197: ok 15737 197: ok 15738 197: ok 15739 197: ok 15740 197: ok 15741 197: ok 15742 197: ok 15743 197: ok 15744 197: ok 15745 197: ok 15746 197: ok 15747 197: ok 15748 197: ok 15749 197: ok 15750 197: ok 15751 197: ok 15752 197: ok 15753 197: ok 15754 197: ok 15755 197: ok 15756 197: ok 15757 197: ok 15758 197: ok 15759 197: ok 15760 197: ok 15761 197: ok 15762 197: ok 15763 197: ok 15764 197: ok 15765 197: ok 15766 197: ok 15767 197: ok 15768 197: ok 15769 197: ok 15770 197: ok 15771 197: ok 15772 197: ok 15773 197: ok 15774 197: ok 15775 197: ok 15776 197: ok 15777 197: ok 15778 197: ok 15779 197: ok 15780 197: ok 15781 197: ok 15782 197: ok 15783 197: ok 15784 197: ok 15785 197: ok 15786 197: ok 15787 197: ok 15788 197: ok 15789 197: ok 15790 197: ok 15791 197: ok 15792 197: ok 15793 197: ok 15794 197: ok 15795 197: ok 15796 197: ok 15797 197: ok 15798 197: ok 15799 197: ok 15800 197: ok 15801 197: ok 15802 197: ok 15803 197: ok 15804 197: ok 15805 197: ok 15806 197: ok 15807 197: ok 15808 197: ok 15809 197: ok 15810 197: ok 15811 197: ok 15812 197: ok 15813 197: ok 15814 197: ok 15815 197: ok 15816 197: ok 15817 197: ok 15818 197: ok 15819 197: ok 15820 197: ok 15821 197: ok 15822 197: ok 15823 197: ok 15824 197: ok 15825 197: ok 15826 197: ok 15827 197: ok 15828 197: ok 15829 197: ok 15830 197: ok 15831 197: ok 15832 197: ok 15833 197: ok 15834 197: ok 15835 197: ok 15836 197: ok 15837 197: ok 15838 197: ok 15839 197: ok 15840 197: ok 15841 197: ok 15842 197: ok 15843 197: ok 15844 197: ok 15845 197: ok 15846 197: ok 15847 197: ok 15848 197: ok 15849 197: ok 15850 197: ok 15851 197: ok 15852 197: ok 15853 197: ok 15854 197: ok 15855 197: ok 15856 197: ok 15857 197: ok 15858 197: ok 15859 197: ok 15860 197: ok 15861 197: ok 15862 197: ok 15863 197: ok 15864 197: ok 15865 197: ok 15866 197: ok 15867 197: ok 15868 197: ok 15869 197: ok 15870 197: ok 15871 197: ok 15872 197: ok 15873 197: ok 15874 197: ok 15875 197: ok 15876 197: ok 15877 197: ok 15878 197: ok 15879 197: ok 15880 197: ok 15881 197: ok 15882 197: ok 15883 197: ok 15884 197: ok 15885 197: ok 15886 197: ok 15887 197: ok 15888 197: ok 15889 197: ok 15890 197: ok 15891 197: ok 15892 197: ok 15893 197: ok 15894 197: ok 15895 197: ok 15896 197: ok 15897 197: ok 15898 197: ok 15899 197: ok 15900 197: ok 15901 197: ok 15902 197: ok 15903 197: ok 15904 197: ok 15905 197: ok 15906 197: ok 15907 197: ok 15908 197: ok 15909 197: ok 15910 197: ok 15911 197: ok 15912 197: ok 15913 197: ok 15914 197: ok 15915 197: ok 15916 197: ok 15917 197: ok 15918 197: ok 15919 197: ok 15920 197: ok 15921 197: ok 15922 197: ok 15923 197: ok 15924 197: ok 15925 197: ok 15926 197: ok 15927 197: ok 15928 197: ok 15929 197: ok 15930 197: ok 15931 197: ok 15932 197: ok 15933 197: ok 15934 197: ok 15935 197: ok 15936 197: ok 15937 197: ok 15938 197: ok 15939 197: ok 15940 197: ok 15941 197: ok 15942 197: ok 15943 197: ok 15944 197: ok 15945 197: ok 15946 197: ok 15947 197: ok 15948 197: ok 15949 197: ok 15950 197: ok 15951 197: ok 15952 197: ok 15953 197: ok 15954 197: ok 15955 197: ok 15956 197: ok 15957 197: ok 15958 197: ok 15959 197: ok 15960 197: ok 15961 197: ok 15962 197: ok 15963 197: ok 15964 197: ok 15965 197: ok 15966 197: ok 15967 197: ok 15968 197: ok 15969 197: ok 15970 197: ok 15971 197: ok 15972 197: ok 15973 197: ok 15974 197: ok 15975 197: ok 15976 197: ok 15977 197: ok 15978 197: ok 15979 197: ok 15980 197: ok 15981 197: ok 15982 197: ok 15983 197: ok 15984 197: ok 15985 197: ok 15986 197: ok 15987 197: ok 15988 197: ok 15989 197: ok 15990 197: ok 15991 197: ok 15992 197: ok 15993 197: ok 15994 197: ok 15995 197: ok 15996 197: ok 15997 197: ok 15998 197: ok 15999 197: ok 16000 197: # math: passed testEigenvectors 197: 1..16000 197: # math: all tests are successful 198: # Unit tests for OBMol 198: ok 1 198: ok 2 198: ok 3 198: ok 4 198: ok 5 198: ok 6 198: ok 7 198: ok 8 198: ok 9 198: ok 10 198: ok 11 198: ok 12 198: ok 13 198: ============================== 198: *** Open Babel Warning in GetSpacedFormula 198: Skipping unknown element with atomic number 200 198: ok 14 198: ok 15 0 198: 1..15 197/229 Test #198: test_mol_1 ....................... Passed 0.24 sec test 199 Start 199: test_pdbreadfile_1 199: Test command: /<>/builddir/bin/test_runner "pdbreadfile" "1" 199: Working Directory: /<>/builddir/test 199: Environment variables: 199: BABEL_DATADIR=/<>/data 199: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 199: Test timeout computed to be: 1500 198/229 Test #197: test_math_4 ...................... Passed 0.25 sec test 200 Start 200: test_pdbreadfile_2 200: Test command: /<>/builddir/bin/test_runner "pdbreadfile" "2" 200: Working Directory: /<>/builddir/test 200: Environment variables: 200: BABEL_DATADIR=/<>/data 200: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 200: Test timeout computed to be: 1500 199: # Unit tests for OBMol 199: ok 1 199: ok 2! 199: ok 3! 199: ok 4! 199: ok 5! 199: ok 6! 199: ok 7! 199: ok 8! 199: 1..6 199/229 Test #199: test_pdbreadfile_1 ............... Passed 0.07 sec test 201 Start 201: test_pdbreadfile_3 201: Test command: /<>/builddir/bin/test_runner "pdbreadfile" "3" 201: Working Directory: /<>/builddir/test 201: Environment variables: 201: BABEL_DATADIR=/<>/data 201: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 201: Test timeout computed to be: 1500 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 1) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 2) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 3) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 4) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 5) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 6) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 7) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 8) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 9) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 10) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 11) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 12) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 13) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 14) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 15) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 16) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 17) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 18) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 19) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 20) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 21) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 22) 200: # Unit tests for OBMol 200: ok 1 200: ok 2! 200: ok 3! 200: ok 4! 200: ok 5! 200: ok 6! 200: ok 7! 200: ok 8! 200: 1..6 200/229 Test #200: test_pdbreadfile_2 ............... Passed 0.09 sec test 202 Start 202: test_pdbreadfile_4 202: Test command: /<>/builddir/bin/test_runner "pdbreadfile" "4" 202: Working Directory: /<>/builddir/test 202: Environment variables: 202: BABEL_DATADIR=/<>/data 202: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 202: Test timeout computed to be: 1500 201: # Unit tests for OBMol 201: ok 1 201: ok 2! 201: ok 3! 201: ok 4! 201: ok 5! 201: ok 6! 201: ok 7! 201: ok 8! 201: 1..6 201/229 Test #201: test_pdbreadfile_3 ............... Passed 0.10 sec test 203 Start 203: test_phmodel_1 203: Test command: /<>/builddir/bin/test_runner "phmodel" "1" 203: Working Directory: /<>/builddir/test 203: Environment variables: 203: BABEL_DATADIR=/<>/data 203: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 203: Test timeout computed to be: 1500 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 1) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 2) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 3) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 4) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 5) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 6) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 7) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 8) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 9) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 10) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 11) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 12) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 13) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 14) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 15) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 16) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 17) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 18) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 19) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 20) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 21) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 22) 202: # Unit tests for OBMol 202: ok 1 202: ok 2! 202: ok 3! 202: ok 4! 202: ok 5! 202: ok 6! 202: ok 7! 202: ok 8! 202: 1..6 202/229 Test #202: test_pdbreadfile_4 ............... Passed 0.09 sec test 204 Start 204: test_residue_1 204: Test command: /<>/builddir/bin/test_runner "residue" "1" 204: Working Directory: /<>/builddir/test 204: Environment variables: 204: BABEL_DATADIR=/<>/data 204: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 204: Test timeout computed to be: 1500 203: # Asp 203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O 203: ok 1 203: #pH = 3.9 : [NH3+]C(CC(=O)[O-])C(=O)O 203: ok 2 203: #pH = 7.4 : [NH3+]C(CC(=O)[O-])C(=O)[O-] 203: ok 3 203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-] 203: ok 4 203: # Glu 203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O 203: ok 5 203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] 203: #pH = 7.4 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] 203: ok 6 203: #pH = 13.0 : NC(CCC(=O)[O-])C(=O)[O-] 203: ok 7 203: # His 203: #pH = 1.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)O 203: ok 8 203: #pH = 5.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)[O-] 203: ok 9 203: #pH = 7.4 : [NH3+]C(Cc1nc[nH]c1)C(=O)[O-] 203: ok 10 203: #pH = 13.0 : NC(Cc1nc[nH]c1)C(=O)[O-] 203: ok 11 203: # Lys 203: #pH = 1.0 : [NH3+]C(CCCC[NH3+])C(=O)O 203: ok 12 203: #pH = 7.4 : [NH3+]C(CCCC[NH3+])C(=O)[O-] 203: ok 13 203: #pH = 9.0 : [NH3+]C(CCCC[NH3+])C(=O)[O-] 203: #pH = 13.0 : NC(CCCCN)C(=O)[O-] 203: ok 14 203: # Tyr 203: #pH = 1.0 : [NH3+]C(Cc1ccc(O)cc1)C(=O)O 203: ok 15 203: #pH = 7.4 : [NH3+]C(Cc1ccc(O)cc1)C(=O)[O-] 203: ok 16 203: #pH = 10.05 : NC(Cc1ccc(O)cc1)C(=O)[O-] 203: ok 17 203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-] 203: ok 18 203: # Arg 203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O 203: ok 19 203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-] 203: ok 20 203: #pH = 11.0 : NC(CCCNC(=[NH2+])N)C(=O)[O-] 203: ok 21 203: #pH = 13.0 : NC(CCCNC(=N)N)C(=O)[O-] 203: ok 22 203: # Gly-Gly 204: # Unit tests for OBResidue 204: ok 1 204: ok 2 204: ok 3 204: ok 4 # ALA 204: ok 5 # ARG 204: ok 6 # ASN 204: ok 7 # ASP 204: ok 8 # CYS 204: ok 9 # GLU 204: ok 10 # GLN 204: ok 11 # GLY 204: ok 12 # HIS 204: ok 13 # ILE 204: ok 14 # LEU 204: ok 15 # LYS 204: ok 16 # MET 204: ok 17 # PHE 204: ok 18 # PRO 204: ok 19 # SER 204: ok 20 # THR 204: ok 21 # TRP 204: ok 22 # TYR 204: ok 23 # VAL 204: ok 24 # A 204: ok 25 # C 204: ok 26 # G 204: ok 27 # T 204: ok 28 # U 204: ============================== 204: *** Open Babel Warning in ParseSmiles 204: Failed to kekulize aromatic SMILES 204: 204: ok 29 # found ligand, not residue c1ccccc1 204: ok 30 # found ligand, not residue c1cccn[H]1 204: ok 31 # found ligand, not residue CC(=O)CCN 204: ok 32 # ALA VAL 204: ok 33 # CYS LEU 204: 1..33 203: #pH = 1.0 : [NH3+]CC(=O)NCC(=O)O 203: ok 23 203: #pH = 7.4 : [NH3+]CC(=O)NCC(=O)[O-] 203: ok 24 203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] 203: ok 25 203: 1..25 203/229 Test #204: test_residue_1 ................... Passed 0.06 sec test 205 Start 205: test_ringtest_1 205: Test command: /<>/builddir/bin/test_runner "ringtest" "1" 205: Working Directory: /<>/builddir/test 205: Environment variables: 205: BABEL_DATADIR=/<>/data 205: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 205: Test timeout computed to be: 1500 204/229 Test #203: test_phmodel_1 ................... Passed 0.08 sec test 206 Start 206: test_smartstest_1 206: Test command: /<>/builddir/bin/test_runner "smartstest" "1" 206: Working Directory: /<>/builddir/test 206: Environment variables: 206: BABEL_DATADIR=/<>/data 206: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 206: Test timeout computed to be: 1500 205: # Testing ring perception... 206: 205: ok 1 # correct ring bond data 205: ok 2 # correct ring bond data 205: ok 3 # correct ring bond data 205: ok 4 # correct ring bond data 205: ok 5 # correct ring bond data 205: ok 6 # correct ring bond data 205: ok 7 # correct ring bond data 205: ok 8 # correct ring bond data 205: ok 9 # correct ring bond data 205: ok 10 # correct ring bond data 205: ok 11 # correct ring bond data 205: ok 12 # correct ring bond data 205: ok 13 # correct ring bond data 205: ok 14 # SSSR size matches reference 205: ok 15 # correct SSSR count 205: ok 16 # ring membership passed 205: ok 17 # correct SSSR count 205: ok 18 # ring membership passed 205: ok 19 # correct SSSR count 205: ok 20 # ring membership passed 205: ok 21 # correct SSSR count 205: ok 22 # ring membership passed 205: ok 23 # correct SSSR count 205: ok 24 # ring membership passed 205: ok 25 # correct SSSR count 205: ok 26 # ring membership passed 205: ok 27 # correct SSSR count 205: ok 28 # ring membership passed 205: ok 29 # correct SSSR count 205: ok 30 # ring membership passed 205: ok 31 # correct SSSR count 205: ok 32 # ring membership passed 205: ok 33 # correct SSSR count 205: ok 34 # ring membership passed 205: ok 35 # correct SSSR count 205: ok 36 # ring membership passed 205: ok 37 # correct SSSR count 205: ok 38 # ring membership passed 205: ok 39 # correct ring bond data 205: ok 40 # correct ring bond data 205: ok 41 # correct ring bond data 205: ok 42 # correct ring bond data 205: ok 43 # correct ring bond data 205: ok 44 # correct ring bond data 205: ok 45 # correct ring bond data 205: ok 46 # correct ring bond data 205: ok 47 # correct ring bond data 205: ok 48 # correct ring bond data 205: ok 49 # correct ring bond data 205: ok 50 # correct ring bond data 205: ok 51 # correct ring bond data 205: ok 52 # correct ring bond data 205: ok 53 # correct ring bond data 205: ok 54 # SSSR size matches reference 205: ok 55 # correct SSSR count 205: ok 56 # ring membership passed 205: ok 57 # correct SSSR count 205: ok 58 # ring membership passed 205: ok 59 # correct SSSR count 205: ok 60 # ring membership passed 205: ok 61 # correct SSSR count 205: ok 62 # ring membership passed 205: ok 63 # correct SSSR count 205: ok 64 # ring membership passed 205: ok 65 # correct SSSR count 205: ok 66 # ring membership passed 205: ok 67 # correct SSSR count 205: ok 68 # ring membership passed 205: ok 69 # correct SSSR count 205: ok 70 # ring membership passed 205: ok 71 # correct SSSR count 205: ok 72 # ring membership passed 205: ok 73 # correct SSSR count 205: ok 74 # ring membership passed 205: ok 75 # correct SSSR count 205: ok 76 # ring membership passed 205: ok 77 # correct SSSR count 205: ok 78 # ring membership passed 205: ok 79 # correct SSSR count 205: ok 80 # ring membership passed 205: ok 81 # correct SSSR count 205: ok 82 # ring membership passed 205: ok 83 # correct ring bond data 205: ok 84 # correct ring bond data 205: ok 85 # correct ring bond data 205: ok 86 # correct ring bond data 205: ok 87 # correct ring bond data 205: ok 88 # correct ring bond data 205: ok 89 # correct ring bond data 205: ok 90 # correct ring bond data 205: ok 91 # correct ring bond data 205: ok 92 # correct ring bond data 205: ok 93 # SSSR size matches reference 205: ok 94 # correct SSSR count 205: ok 95 # ring membership passed 205: ok 96 # correct SSSR count 205: ok 97 # ring membership passed 205: ok 98 # correct SSSR count 205: ok 99 # ring membership passed 205: ok 100 # correct SSSR count 205: ok 101 # ring membership passed 205: ok 102 # correct SSSR count 205: ok 103 # ring membership passed 205: ok 104 # correct SSSR count 205: ok 105 # ring membership passed 205: ok 106 # correct SSSR count 205: ok 107 # ring membership passed 205: ok 108 # correct SSSR count 205: ok 109 # ring membership passed 205: ok 110 # correct SSSR count 205: ok 111 # ring membership passed 205: ok 112 # correct SSSR count 205: ok 113 # ring membership passed 205: ok 114 # correct ring bond data 205: ok 115 # correct ring bond data 205: ok 116 # correct ring bond data 205: ok 117 # correct ring bond data 205: ok 118 # correct ring bond data 205: ok 119 # correct ring bond data 205: ok 120 # correct ring bond data 205: ok 121 # correct ring bond data 205: ok 122 # correct ring bond data 205: ok 123 # correct ring bond data 205: ok 124 # correct ring bond data 205: ok 125 # correct ring bond data 205: ok 126 # correct ring bond data 205: ok 127 # correct ring bond data 205: ok 128 # correct ring bond data 205: ok 129 # correct ring bond data 205: ok 130 # correct ring bond data 205: ok 131 # correct ring bond data 205: ok 132 # correct ring bond data 205: ok 133 # correct ring bond data 205: ok 134 # correct ring bond data 205: ok 135 # correct ring bond data 205: ok 136 # correct ring bond data 205: ok 137 # correct ring bond data 205: ok 138 # SSSR size matches reference 205: ok 139 # correct SSSR count 205: ok 140 # ring membership passed 205: ok 141 # correct SSSR count 205: ok 142 # ring membership passed 205: ok 143 # correct SSSR count 205: ok 144 # ring membership passed 205: ok 145 # correct SSSR count 205: ok 146 # ring membership passed 205: ok 147 # correct SSSR count 205: ok 148 # ring membership passed 205: ok 149 # correct SSSR count 205: ok 150 # ring membership passed 205: ok 151 # correct SSSR count 205: ok 152 # ring membership passed 205: ok 153 # correct SSSR count 205: ok 154 # ring membership passed 205: ok 155 # correct SSSR count 205: ok 156 # ring membership passed 205: ok 157 # correct SSSR count 205: ok 158 # ring membership passed 205: ok 159 # correct SSSR count 205: ok 160 # ring membership passed 205: ok 161 # correct SSSR count 205: ok 162 # ring membership passed 205: ok 163 # correct SSSR count 205: ok 164 # ring membership passed 205: ok 165 # correct SSSR count 205: ok 166 # ring membership passed 205: ok 167 # correct SSSR count 205: ok 168 # ring membership passed 205: ok 169 # correct SSSR count 205: ok 170 # ring membership passed 205: ok 171 # correct SSSR count 205: ok 172 # ring membership passed 205: ok 173 # correct SSSR count 205: ok 174 # ring membership passed 205: ok 175 # correct SSSR count 205: ok 176 # ring membership passed 205: ok 177 # correct SSSR count 205: ok 178 # ring membership passed 205: ok 179 # correct SSSR count 205: ok 180 # ring membership passed 205: ok 181 # correct SSSR count 205: ok 182 # ring membership passed 205: ok 183 # correct ring bond data 205: ok 184 # correct ring bond data 205: ok 185 # correct ring bond data 205: ok 186 # correct ring bond data 205: ok 187 # correct ring bond data 205: ok 188 # correct ring bond data 205: ok 189 # correct ring bond data 205: ok 190 # correct ring bond data 205: ok 191 # correct ring bond data 205: ok 192 # correct ring bond data 205: ok 193 # correct ring bond data 205: ok 194 # correct ring bond data 205: ok 195 # correct ring bond data 205: ok 196 # correct ring bond data 205: ok 197 # correct ring bond data 205: ok 198 # correct ring bond data 205: ok 199 # correct ring bond data 205: ok 200 # correct ring bond data 205: ok 201 # correct ring bond data 205: ok 202 # correct ring bond data 205: ok 203 # correct ring bond data 205: ok 204 # correct ring bond data 205: ok 205 # correct ring bond data 205: ok 206 # correct ring bond data 205: ok 207 # SSSR size matches reference 205: ok 208 # correct SSSR count 205: ok 209 # ring membership passed 205: ok 210 # correct SSSR count 205: ok 211 # ring membership passed 205: ok 212 # correct SSSR count 205: ok 213 # ring membership passed 205: ok 214 # correct SSSR count 205: ok 215 # ring membership passed 205: ok 216 # correct SSSR count 205: ok 217 # ring membership passed 205: ok 218 # correct SSSR count 205: ok 219 # ring membership passed 205: ok 220 # correct SSSR count 205: ok 221 # ring membership passed 205: ok 222 # correct SSSR count 205: ok 223 # ring membership passed 205: ok 224 # correct SSSR count 205: ok 225 # ring membership passed 205: ok 226 # correct SSSR count 205: ok 227 # ring membership passed 205: ok 228 # correct SSSR count 205: ok 229 # ring membership passed 205: ok 230 # correct SSSR count 205: ok 231 # ring membership passed 205: ok 232 # correct SSSR count 205: ok 233 # ring membership passed 205: ok 234 # correct SSSR count 205: ok 235 # ring membership passed 205: ok 236 # correct SSSR count 205: ok 237 # ring membership passed 205: ok 238 # correct SSSR count 205: ok 239 # ring membership passed 205: ok 240 # correct SSSR count 205: ok 241 # ring membership passed 205: ok 242 # correct SSSR count 205: ok 243 # ring membership passed 205: ok 244 # correct SSSR count 205: ok 245 # ring membership passed 205: ok 246 # correct SSSR count 205: ok 247 # ring membership passed 205: ok 248 # correct SSSR count 205: ok 249 # ring membership passed 205: ok 250 # correct SSSR count 205: ok 251 # ring membership passed 205: ok 252 # correct ring bond data 205: ok 253 # correct ring bond data 205: ok 254 # correct ring bond data 205: ok 255 # correct ring bond data 205: ok 256 # correct ring bond data 205: ok 257 # correct ring bond data 205: ok 258 # correct ring bond data 205: ok 259 # correct ring bond data 205: ok 260 # correct ring bond data 205: ok 261 # correct ring bond data 205: ok 262 # correct ring bond data 205: ok 263 # correct ring bond data 205: ok 264 # correct ring bond data 205: ok 265 # correct ring bond data 205: ok 266 # correct ring bond data 205: ok 267 # correct ring bond data 205: ok 268 # correct ring bond data 205: ok 269 # correct ring bond data 205: ok 270 # correct ring bond data 205: ok 271 # correct ring bond data 205: ok 272 # correct ring bond data 205: ok 273 # correct ring bond data 205: ok 274 # correct ring bond data 205: ok 275 # correct ring bond data 205: ok 276 # correct ring bond data 205: ok 277 # SSSR size matches reference 205: ok 278 # correct SSSR count 205: ok 279 # ring membership passed 205: ok 280 # correct SSSR count 205: ok 281 # ring membership passed 205: ok 282 # correct SSSR count 205: ok 283 # ring membership passed 205: ok 284 # correct SSSR count 205: ok 285 # ring membership passed 205: ok 286 # correct SSSR count 205: ok 287 # ring membership passed 205: ok 288 # correct SSSR count 205: ok 289 # ring membership passed 205: ok 290 # correct SSSR count 205: ok 291 # ring membership passed 205: ok 292 # correct SSSR count 205: ok 293 # ring membership passed 205: ok 294 # correct SSSR count 205: ok 295 # ring membership passed 205: ok 296 # correct SSSR count 205: ok 297 # ring membership passed 205: ok 298 # correct SSSR count 205: ok 299 # ring membership passed 205: ok 300 # correct SSSR count 205: ok 301 # ring membership passed 205: ok 302 # correct SSSR count 205: ok 303 # ring membership passed 205: ok 304 # correct SSSR count 205: ok 305 # ring membership passed 205: ok 306 # correct SSSR count 205: ok 307 # ring membership passed 205: ok 308 # correct SSSR count 205: ok 309 # ring membership passed 205: ok 310 # correct SSSR count 205: ok 311 # ring membership passed 205: ok 312 # correct SSSR count 205: ok 313 # ring membership passed 205: ok 314 # correct SSSR count 205: ok 315 # ring membership passed 205: ok 316 # correct SSSR count 205: ok 317 # ring membership passed 205: ok 318 # correct SSSR count 205: ok 319 # ring membership passed 205: ok 320 # correct SSSR count 205: ok 321 # ring membership passed 205: ok 322 # correct SSSR count 205: ok 323 # ring membership passed 205: ok 324 # correct ring bond data 205: ok 325 # correct ring bond data 205: ok 326 # correct ring bond data 205: ok 327 # correct ring bond data 205: ok 328 # correct ring bond data 205: ok 329 # correct ring bond data 205: ok 330 # correct ring bond data 205: ok 331 # SSSR size matches reference 205: ok 332 # correct SSSR count 205: ok 333 # ring membership passed 205: ok 334 # correct SSSR count 205: ok 335 # ring membership passed 205: ok 336 # correct SSSR count 205: ok 337 # ring membership passed 205: ok 338 # correct SSSR count 205: ok 339 # ring membership passed 205: ok 340 # correct SSSR count 205: ok 341 # ring membership passed 205: ok 342 # correct SSSR count 205: ok 343 # ring membership passed 205: ok 344 # correct SSSR count 205: ok 345 # ring membership passed 205: ok 346 # correct SSSR count 205: ok 347 # ring membership passed 205: ok 348 # correct ring bond data 205: ok 349 # correct ring bond data 205: ok 350 # correct ring bond data 205: ok 351 # correct ring bond data 205: ok 352 # correct ring bond data 205: ok 353 # correct ring bond data 205: ok 354 # correct ring bond data 205: ok 355 # correct ring bond data 205: ok 356 # correct ring bond data 205: ok 357 # correct ring bond data 205: ok 358 # correct ring bond data 205: ok 359 # correct ring bond data 205: ok 360 # correct ring bond data 205: ok 361 # correct ring bond data 205: ok 362 # correct ring bond data 205: ok 363 # correct ring bond data 205: ok 364 # correct ring bond data 205: ok 365 # correct ring bond data 205: ok 366 # correct ring bond data 205: ok 367 # correct ring bond data 205: ok 368 # correct ring bond data 205: ok 369 # correct ring bond data 205: ok 370 # correct ring bond data 205: ok 371 # SSSR size matches reference 205: ok 372 # correct SSSR count 205: ok 373 # ring membership passed 205: ok 374 # correct SSSR count 205: ok 375 # ring membership passed 205: ok 376 # correct SSSR count 205: ok 377 # ring membership passed 205: ok 378 # correct SSSR count 205: ok 379 # ring membership passed 205: ok 380 # correct SSSR count 205: ok 381 # ring membership passed 205: ok 382 # correct SSSR count 205: ok 383 # ring membership passed 205: ok 384 # correct SSSR count 205: ok 385 # ring membership passed 205: ok 386 # correct SSSR count 205: ok 387 # ring membership passed 205: ok 388 # correct SSSR count 205: ok 389 # ring membership passed 205: ok 390 # correct SSSR count 205: ok 391 # ring membership passed 205: ok 392 # correct SSSR count 205: ok 393 # ring membership passed 205: ok 394 # correct SSSR count 205: ok 395 # ring membership passed 205: ok 396 # correct SSSR count 205: ok 397 # ring membership passed 205: ok 398 # correct SSSR count 205: ok 399 # ring membership passed 205: ok 400 # correct SSSR count 205: ok 401 # ring membership passed 205: ok 402 # correct SSSR count 205: ok 403 # ring membership passed 205: ok 404 # correct SSSR count 205: ok 405 # ring membership passed 205: ok 406 # correct SSSR count 205: ok 407 # ring membership passed 205: ok 408 # correct SSSR count 205: ok 409 # ring membership passed 205: ok 410 # correct SSSR count 205: ok 411 # ring membership passed 205: ok 412 # correct SSSR count 205: ok 413 # ring membership passed 205: ok 414 # correct ring bond data 205: ok 415 # correct ring bond data 205: ok 416 # correct ring bond data 205: ok 417 # correct ring bond data 205: ok 418 # correct ring bond data 205: ok 419 # correct ring bond data 205: ok 420 # correct ring bond data 205: ok 421 # correct ring bond data 205: ok 422 # correct ring bond data 205: ok 423 # correct ring bond data 205: ok 424 # SSSR size matches reference 205: ok 425 # correct SSSR count 205: ok 426 # ring membership passed 205: ok 427 # correct SSSR count 205: ok 428 # ring membership passed 205: ok 429 # correct SSSR count 205: ok 430 # ring membership passed 205: ok 431 # correct SSSR count 205: ok 432 # ring membership passed 205: ok 433 # correct SSSR count 205: ok 434 # ring membership passed 205: ok 435 # correct SSSR count 205: ok 436 # ring membership passed 205: ok 437 # correct SSSR count 205: ok 438 # ring membership passed 205: ok 439 # correct SSSR count 205: ok 440 # ring membership passed 205: ok 441 # correct SSSR count 205: ok 442 # ring membership passed 205: ok 443 # correct SSSR count 205: ok 444 # ring membership passed 205: ok 445 # correct ring bond data 205: ok 446 # correct ring bond data 205: ok 447 # correct ring bond data 205: ok 448 # correct ring bond data 205: ok 449 # correct ring bond data 205: ok 450 # correct ring bond data 205: ok 451 # correct ring bond data 205: ok 452 # correct ring bond data 205: ok 453 # correct ring bond data 205: ok 454 # correct ring bond data 205: ok 455 # correct ring bond data 205: ok 456 # correct ring bond data 205: ok 457 # correct ring bond data 205: ok 458 # correct ring bond data 205: ok 459 # SSSR size matches reference 205: ok 460 # correct SSSR count 205: ok 461 # ring membership passed 205: ok 462 # correct SSSR count 205: ok 463 # ring membership passed 205: ok 464 # correct SSSR count 205: ok 465 # ring membership passed 205: ok 466 # correct SSSR count 205: ok 467 # ring membership passed 205: ok 468 # correct SSSR count 205: ok 469 # ring membership passed 205: ok 470 # correct SSSR count 205: ok 471 # ring membership passed 205: ok 472 # correct SSSR count 205: ok 473 # ring membership passed 205: ok 474 # correct SSSR count 205: ok 475 # ring membership passed 205: ok 476 # correct SSSR count 205: ok 477 # ring membership passed 205: ok 478 # correct SSSR count 205: ok 479 # ring membership passed 205: ok 480 # correct SSSR count 205: ok 481 # ring membership passed 205: ok 482 # correct SSSR count 205: ok 483 # ring membership passed 205: ok 484 # correct SSSR count 205: ok 485 # ring membership passed 205: ok 486 # correct ring bond data 205: ok 487 # correct ring bond data 205: ok 488 # correct ring bond data 205: ok 489 # correct ring bond data 205: ok 490 # correct ring bond data 205: ok 491 # correct ring bond data 205: ok 492 # correct ring bond data 205: ok 493 # correct ring bond data 205: ok 494 # correct ring bond data 205: ok 495 # correct ring bond data 205: ok 496 # correct ring bond data 205: ok 497 # correct ring bond data 205: ok 498 # correct ring bond data 205: ok 499 # correct ring bond data 205: ok 500 # correct ring bond data 205: ok 501 # correct ring bond data 205: ok 502 # SSSR size matches reference 205: ok 503 # correct SSSR count 205: ok 504 # ring membership passed 205: ok 505 # correct SSSR count 205: ok 506 # ring membership passed 205: ok 507 # correct SSSR count 205: ok 508 # ring membership passed 205: ok 509 # correct SSSR count 205: ok 510 # ring membership passed 205: ok 511 # correct SSSR count 205: ok 512 # ring membership passed 205: ok 513 # correct SSSR count 205: ok 514 # ring membership passed 205: ok 515 # correct SSSR count 205: ok 516 # ring membership passed 205: ok 517 # correct SSSR count 205: ok 518 # ring membership passed 205: ok 519 # correct SSSR count 205: ok 520 # ring membership passed 205: ok 521 # correct SSSR count 205: ok 522 # ring membership passed 205: ok 523 # correct SSSR count 205: ok 524 # ring membership passed 205: ok 525 # correct SSSR count 205: ok 526 # ring membership passed 205: ok 527 # correct SSSR count 205: ok 528 # ring membership passed 205: ok 529 # correct SSSR count 205: ok 530 # ring membership passed 205: ok 531 # correct SSSR count 205: ok 532 # ring membership passed 205: ok 533 # correct ring bond data 205: ok 534 # correct ring bond data 205: ok 535 # correct ring bond data 205: ok 536 # correct ring bond data 205: ok 537 # correct ring bond data 205: ok 538 # correct ring bond data 205: ok 539 # correct ring bond data 205: ok 540 # correct ring bond data 205: ok 541 # correct ring bond data 205: ok 542 # correct ring bond data 205: ok 543 # correct ring bond data 205: ok 544 # correct ring bond data 205: ok 545 # correct ring bond data 205: ok 546 # correct ring bond data 205: ok 547 # correct ring bond data 205: ok 548 # SSSR size matches reference 205: ok 549 # correct SSSR count 205: ok 550 # ring membership passed 205: ok 551 # correct SSSR count 205: ok 552 # ring membership passed 205: ok 553 # correct SSSR count 205: ok 554 # ring membership passed 205: ok 555 # correct SSSR count 205: ok 556 # ring membership passed 205: ok 557 # correct SSSR count 205: ok 558 # ring membership passed 205: ok 559 # correct SSSR count 205: ok 560 # ring membership passed 205: ok 561 # correct SSSR count 205: ok 562 # ring membership passed 205: ok 563 # correct SSSR count 205: ok 564 # ring membership passed 205: ok 565 # correct SSSR count 205: ok 566 # ring membership passed 205: ok 567 # correct SSSR count 205: ok 568 # ring membership passed 205: ok 569 # correct SSSR count 205: ok 570 # ring membership passed 205: ok 571 # correct SSSR count 205: ok 572 # ring membership passed 205: ok 573 # correct SSSR count 205: ok 574 # ring membership passed 205: ok 575 # correct SSSR count 205: ok 576 # ring membership passed 205: ok 577 # correct ring bond data 205: ok 578 # correct ring bond data 205: ok 579 # correct ring bond data 205: ok 580 # correct ring bond data 205: ok 581 # correct ring bond data 205: ok 582 # correct ring bond data 205: ok 583 # correct ring bond data 205: ok 584 # correct ring bond data 205: ok 585 # correct ring bond data 205: ok 586 # correct ring bond data 205: ok 587 # correct ring bond data 205: ok 588 # correct ring bond data 205: ok 589 # correct ring bond data 205: ok 590 # correct ring bond data 205: ok 591 # correct ring bond data 205: ok 592 # correct ring bond data 205: ok 593 # SSSR size matches reference 205: ok 594 # correct SSSR count 205: ok 595 # ring membership passed 205: ok 596 # correct SSSR count 205: ok 597 # ring membership passed 205: ok 598 # correct SSSR count 205: ok 599 # ring membership passed 205: ok 600 # correct SSSR count 205: ok 601 # ring membership passed 205: ok 602 # correct SSSR count 205: ok 603 # ring membership passed 205: ok 604 # correct SSSR count 205: ok 605 # ring membership passed 205: ok 606 # correct SSSR count 205: ok 607 # ring membership passed 205: ok 608 # correct SSSR count 205: ok 609 # ring membership passed 205: ok 610 # correct SSSR count 205: ok 611 # ring membership passed 205: ok 612 # correct SSSR count 205: ok 613 # ring membership passed 205: ok 614 # correct SSSR count 205: ok 615 # ring membership passed 205: ok 616 # correct SSSR count 205: ok 617 # ring membership passed 205: ok 618 # correct SSSR count 205: ok 619 # ring membership passed 205: ok 620 # correct SSSR count 205: ok 621 # ring membership passed 205: ok 622 # correct SSSR count 205: ok 623 # ring membership passed 205: ok 624 # correct ring bond data 205: ok 625 # correct ring bond data 205: ok 626 # correct ring bond data 205: ok 627 # correct ring bond data 205: ok 628 # correct ring bond data 205: ok 629 # correct ring bond data 205: ok 630 # correct ring bond data 205: ok 631 # correct ring bond data 205: ok 632 # correct ring bond data 205: ok 633 # correct ring bond data 205: ok 634 # correct ring bond data 205: ok 635 # correct ring bond data 205: ok 636 # correct ring bond data 205: ok 637 # correct ring bond data 205: ok 638 # correct ring bond data 205: ok 639 # correct ring bond data 205: ok 640 # correct ring bond data 205: ok 641 # SSSR size matches reference 205: ok 642 # correct SSSR count 205: ok 643 # ring membership passed 205: ok 644 # correct SSSR count 205: ok 645 # ring membership passed 205: ok 646 # correct SSSR count 205: ok 647 # ring membership passed 205: ok 648 # correct SSSR count 205: ok 649 # ring membership passed 205: ok 650 # correct SSSR count 205: ok 651 # ring membership passed 205: ok 652 # correct SSSR count 205: ok 653 # ring membership passed 205: ok 654 # correct SSSR count 205: ok 655 # ring membership passed 205: ok 656 # correct SSSR count 205: ok 657 # ring membership passed 205: ok 658 # correct SSSR count 205: ok 659 # ring membership passed 205: ok 660 # correct SSSR count 205: ok 661 # ring membership passed 205: ok 662 # correct SSSR count 205: ok 663 # ring membership passed 205: ok 664 # correct SSSR count 205: ok 665 # ring membership passed 205: ok 666 # correct SSSR count 205: ok 667 # ring membership passed 205: ok 668 # correct SSSR count 205: ok 669 # ring membership passed 205: ok 670 # correct SSSR count 205: ok 671 # ring membership passed 205: ok 672 # correct SSSR count 205: ok 673 # ring membership passed 205: ok 674 # correct ring bond data 205: ok 675 # correct ring bond data 205: ok 676 # correct ring bond data 205: ok 677 # correct ring bond data 205: ok 678 # correct ring bond data 205: ok 679 # correct ring bond data 205: ok 680 # correct ring bond data 205: ok 681 # correct ring bond data 205: ok 682 # correct ring bond data 205: ok 683 # correct ring bond data 205: ok 684 # correct ring bond data 205: ok 685 # correct ring bond data 205: ok 686 # correct ring bond data 205: ok 687 # correct ring bond data 205: ok 688 # correct ring bond data 205: ok 689 # correct ring bond data 205: ok 690 # correct ring bond data 205: ok 691 # correct ring bond data 205: ok 692 # correct ring bond data 205: ok 693 # SSSR size matches reference 205: ok 694 # correct SSSR count 205: ok 695 # ring membership passed 205: ok 696 # correct SSSR count 205: ok 697 # ring membership passed 205: ok 698 # correct SSSR count 205: ok 699 # ring membership passed 205: ok 700 # correct SSSR count 205: ok 701 # ring membership passed 205: ok 702 # correct SSSR count 205: ok 703 # ring membership passed 205: ok 704 # correct SSSR count 205: ok 705 # ring membership passed 205: ok 706 # correct SSSR count 205: ok 707 # ring membership passed 205: ok 708 # correct SSSR count 205: ok 709 # ring membership passed 205: ok 710 # correct SSSR count 205: ok 711 # ring membership passed 205: ok 712 # correct SSSR count 205: ok 713 # ring membership passed 205: ok 714 # correct SSSR count 205: ok 715 # ring membership passed 205: ok 716 # correct SSSR count 205: ok 717 # ring membership passed 205: ok 718 # correct SSSR count 205: ok 719 # ring membership passed 205: ok 720 # correct SSSR count 205: ok 721 # ring membership passed 205: ok 722 # correct SSSR count 205: ok 723 # ring membership passed 205: ok 724 # correct SSSR count 205: ok 725 # ring membership passed 205: ok 726 # correct SSSR count 205: ok 727 # ring membership passed 205: ok 728 # correct SSSR count 205: ok 729 # ring membership passed 205: ok 730 # correct ring bond data 205: ok 731 # correct ring bond data 205: ok 732 # correct ring bond data 205: ok 733 # correct ring bond data 205: ok 734 # correct ring bond data 205: ok 735 # correct ring bond data 205: ok 736 # correct ring bond data 205: ok 737 # correct ring bond data 205: ok 738 # correct ring bond data 205: ok 739 # correct ring bond data 205: ok 740 # correct ring bond data 205: ok 741 # correct ring bond data 205: ok 742 # correct ring bond data 205: ok 743 # correct ring bond data 205: ok 744 # correct ring bond data 205: ok 745 # correct ring bond data 205: ok 746 # SSSR size matches reference 205: ok 747 # correct SSSR count 205: ok 748 # ring membership passed 205: ok 749 # correct SSSR count 205: ok 750 # ring membership passed 205: ok 751 # correct SSSR count 205: ok 752 # ring membership passed 205: ok 753 # correct SSSR count 205: ok 754 # ring membership passed 205: ok 755 # correct SSSR count 205: ok 756 # ring membership passed 205: ok 757 # correct SSSR count 205: ok 758 # ring membership passed 205: ok 759 # correct SSSR count 205: ok 760 # ring membership passed 205: ok 761 # correct SSSR count 205: ok 762 # ring membership passed 205: ok 763 # correct SSSR count 205: ok 764 # ring membership passed 205: ok 765 # correct SSSR count 205: ok 766 # ring membership passed 205: ok 767 # correct SSSR count 205: ok 768 # ring membership passed 205: ok 769 # correct SSSR count 205: ok 770 # ring membership passed 205: ok 771 # correct SSSR count 205: ok 772 # ring membership passed 205: ok 773 # correct SSSR count 205: ok 774 # ring membership passed 205: ok 775 # correct SSSR count 205: ok 776 # ring membership passed 205: ok 777 # correct ring bond data 205: ok 778 # correct ring bond data 205: ok 779 # correct ring bond data 205: ok 780 # correct ring bond data 205: ok 781 # correct ring bond data 205: ok 782 # correct ring bond data 205: ok 783 # correct ring bond data 205: ok 784 # correct ring bond data 205: ok 785 # correct ring bond data 205: ok 786 # correct ring bond data 205: ok 787 # correct ring bond data 205: ok 788 # correct ring bond data 205: ok 789 # correct ring bond data 205: ok 790 # correct ring bond data 205: ok 791 # correct ring bond data 205: ok 792 # correct ring bond data 205: ok 793 # correct ring bond data 205: ok 794 # SSSR size matches reference 205: ok 795 # correct SSSR count 205: ok 796 # ring membership passed 205: ok 797 # correct SSSR count 205: ok 798 # ring membership passed 205: ok 799 # correct SSSR count 205: ok 800 # ring membership passed 205: ok 801 # correct SSSR count 205: ok 802 # ring membership passed 205: ok 803 # correct SSSR count 205: ok 804 # ring membership passed 205: ok 805 # correct SSSR count 205: ok 806 # ring membership passed 205: ok 807 # correct SSSR count 205: ok 808 # ring membership passed 205: ok 809 # correct SSSR count 205: ok 810 # ring membership passed 205: ok 811 # correct SSSR count 205: ok 812 # ring membership passed 205: ok 813 # correct SSSR count 205: ok 814 # ring membership passed 205: ok 815 # correct SSSR count 205: ok 816 # ring membership passed 205: ok 817 # correct SSSR count 205: ok 818 # ring membership passed 205: ok 819 # correct SSSR count 205: ok 820 # ring membership passed 205: ok 821 # correct SSSR count 205: ok 822 # ring membership passed 205: ok 823 # correct SSSR count 205: ok 824 # ring membership passed 205: ok 825 # correct SSSR count 205: ok 826 # ring membership passed 205: ok 827 # correct ring bond data 205: ok 828 # correct ring bond data 205: ok 829 # correct ring bond data 205: ok 830 # correct ring bond data 205: ok 831 # correct ring bond data 205: ok 832 # correct ring bond data 205: ok 833 # correct ring bond data 205: ok 834 # correct ring bond data 205: ok 835 # correct ring bond data 205: ok 836 # correct ring bond data 205: ok 837 # correct ring bond data 205: ok 838 # correct ring bond data 205: ok 839 # correct ring bond data 205: ok 840 # correct ring bond data 205: ok 841 # correct ring bond data 205: ok 842 # correct ring bond data 205: ok 843 # correct ring bond data 205: ok 844 # correct ring bond data 205: ok 845 # correct ring bond data 205: ok 846 # correct ring bond data 205: ok 847 # correct ring bond data 205: ok 848 # correct ring bond data 205: ok 849 # SSSR size matches reference 205: ok 850 # correct SSSR count 205: ok 851 # ring membership passed 205: ok 852 # correct SSSR count 205: ok 853 # ring membership passed 205: ok 854 # correct SSSR count 205: ok 855 # ring membership passed 205: ok 856 # correct SSSR count 205: ok 857 # ring membership passed 205: ok 858 # correct SSSR count 205: ok 859 # ring membership passed 205: ok 860 # correct SSSR count 205: ok 861 # ring membership passed 205: ok 862 # correct SSSR count 205: ok 863 # ring membership passed 205: ok 864 # correct SSSR count 205: ok 865 # ring membership passed 205: ok 866 # correct SSSR count 205: ok 867 # ring membership passed 205: ok 868 # correct SSSR count 205: ok 869 # ring membership passed 205: ok 870 # correct SSSR count 205: ok 871 # ring membership passed 205: ok 872 # correct SSSR count 205: ok 873 # ring membership passed 205: ok 874 # correct SSSR count 205: ok 875 # ring membership passed 205: ok 876 # correct SSSR count 205: ok 877 # ring membership passed 205: ok 878 # correct SSSR count 205: ok 879 # ring membership passed 205: ok 880 # correct SSSR count 205: ok 881 # ring membership passed 205: ok 882 # correct SSSR count 205: ok 883 # ring membership passed 205: ok 884 # correct SSSR count 205: ok 885 # ring membership passed 205: ok 886 # correct SSSR count 205: ok 887 # ring membership passed 205: ok 888 # correct SSSR count 205: ok 889 # ring membership passed 205: ok 890 # correct ring bond data 205: ok 891 # correct ring bond data 205: ok 892 # correct ring bond data 205: ok 893 # correct ring bond data 205: ok 894 # correct ring bond data 205: ok 895 # correct ring bond data 205: ok 896 # correct ring bond data 205: ok 897 # correct ring bond data 205: ok 898 # correct ring bond data 205: ok 899 # correct ring bond data 205: ok 900 # correct ring bond data 205: ok 901 # correct ring bond data 205: ok 902 # correct ring bond data 205: ok 903 # correct ring bond data 205: ok 904 # correct ring bond data 205: ok 905 # correct ring bond data 205: ok 906 # correct ring bond data 205: ok 907 # correct ring bond data 205: ok 908 # correct ring bond data 205: ok 909 # correct ring bond data 205: ok 910 # correct ring bond data 205: ok 911 # correct ring bond data 205: ok 912 # correct ring bond data 205: ok 913 # SSSR size matches reference 205: ok 914 # correct SSSR count 205: ok 915 # ring membership passed 205: ok 916 # correct SSSR count 205: ok 917 # ring membership passed 205: ok 918 # correct SSSR count 205: ok 919 # ring membership passed 205: ok 920 # correct SSSR count 205: ok 921 # ring membership passed 205: ok 922 # correct SSSR count 205: ok 923 # ring membership passed 205: ok 924 # correct SSSR count 205: ok 925 # ring membership passed 205: ok 926 # correct SSSR count 205: ok 927 # ring membership passed 205: ok 928 # correct SSSR count 205: ok 929 # ring membership passed 205: ok 930 # correct SSSR count 205: ok 931 # ring membership passed 205: ok 932 # correct SSSR count 205: ok 933 # ring membership passed 205: ok 934 # correct SSSR count 205: ok 935 # ring membership passed 205: ok 936 # correct SSSR count 205: ok 937 # ring membership passed 205: ok 938 # correct SSSR count 205: ok 939 # ring membership passed 205: ok 940 # correct SSSR count 205: ok 941 # ring membership passed 205: ok 942 # correct SSSR count 205: ok 943 # ring membership passed 205: ok 944 # correct SSSR count 205: ok 945 # ring membership passed 205: ok 946 # correct SSSR count 205: ok 947 # ring membership passed 205: ok 948 # correct SSSR count 205: ok 949 # ring membership passed 205: ok 950 # correct SSSR count 205: ok 951 # ring membership passed 205: ok 952 # correct SSSR count 205: ok 953 # ring membership passed 205: ok 954 # correct SSSR count 205: ok 955 # ring membership passed 205: ok 956 # correct ring bond data 205: ok 957 # correct ring bond data 205: ok 958 # correct ring bond data 205: ok 959 # correct ring bond data 205: ok 960 # correct ring bond data 205: ok 961 # correct ring bond data 205: ok 962 # correct ring bond data 205: ok 963 # correct ring bond data 205: ok 964 # correct ring bond data 205: ok 965 # correct ring bond data 205: ok 966 # correct ring bond data 205: ok 967 # correct ring bond data 205: ok 968 # correct ring bond data 205: ok 969 # correct ring bond data 205: ok 970 # correct ring bond data 205: ok 971 # correct ring bond data 205: ok 972 # correct ring bond data 205: ok 973 # correct ring bond data 205: ok 974 # correct ring bond data 205: ok 975 # correct ring bond data 205: ok 976 # correct ring bond data 205: ok 977 # correct ring bond data 205: ok 978 # correct ring bond data 205: ok 979 # SSSR size matches reference 205: ok 980 # correct SSSR count 205: ok 981 # ring membership passed 205: ok 982 # correct SSSR count 205: ok 983 # ring membership passed 205: ok 984 # correct SSSR count 205: ok 985 # ring membership passed 205: ok 986 # correct SSSR count 205: ok 987 # ring membership passed 205: ok 988 # correct SSSR count 205: ok 989 # ring membership passed 205: ok 990 # correct SSSR count 205: ok 991 # ring membership passed 205: ok 992 # correct SSSR count 205: ok 993 # ring membership passed 205: ok 994 # correct SSSR count 205: ok 995 # ring membership passed 205: ok 996 # correct SSSR count 205: ok 997 # ring membership passed 205: ok 998 # correct SSSR count 205: ok 999 # ring membership passed 205: ok 1000 # correct SSSR count 205: ok 1001 # ring membership passed 205: ok 1002 # correct SSSR count 205: ok 1003 # ring membership passed 205: ok 1004 # correct SSSR count 205: ok 1005 # ring membership passed 205: ok 1006 # correct SSSR count 205: ok 1007 # ring membership passed 205: ok 1008 # correct SSSR count 205: ok 1009 # ring membership passed 205: ok 1010 # correct SSSR count 205: ok 1011 # ring membership passed 205: ok 1012 # correct SSSR count 205: ok 1013 # ring membership passed 205: ok 1014 # correct SSSR count 205: ok 1015 # ring membership passed 205: ok 1016 # correct SSSR count 205: ok 1017 # ring membership passed 205: ok 1018 # correct SSSR count 205: ok 1019 # ring membership passed 205: ok 1020 # correct SSSR count 205: ok 1021 # ring membership passed 205: ok 1022 # correct ring bond data 205: ok 1023 # correct ring bond data 205: ok 1024 # correct ring bond data 205: ok 1025 # correct ring bond data 205: ok 1026 # correct ring bond data 205: ok 1027 # correct ring bond data 205: ok 1028 # correct ring bond data 205: ok 1029 # correct ring bond data 205: ok 1030 # correct ring bond data 205: ok 1031 # correct ring bond data 205: ok 1032 # correct ring bond data 205: ok 1033 # correct ring bond data 205: ok 1034 # correct ring bond data 205: ok 1035 # correct ring bond data 205: ok 1036 # correct ring bond data 205: ok 1037 # correct ring bond data 205: ok 1038 # correct ring bond data 205: ok 1039 # correct ring bond data 205: ok 1040 # correct ring bond data 205: ok 1041 # correct ring bond data 205: ok 1042 # correct ring bond data 205: ok 1043 # correct ring bond data 205: ok 1044 # correct ring bond data 205: ok 1045 # SSSR size matches reference 205: ok 1046 # correct SSSR count 205: ok 1047 # ring membership passed 205: ok 1048 # correct SSSR count 205: ok 1049 # ring membership passed 205: ok 1050 # correct SSSR count 205: ok 1051 # ring membership passed 205: ok 1052 # correct SSSR count 205: ok 1053 # ring membership passed 205: ok 1054 # correct SSSR count 205: ok 1055 # ring membership passed 205: ok 1056 # correct SSSR count 205: ok 1057 # ring membership passed 205: ok 1058 # correct SSSR count 205: ok 1059 # ring membership passed 205: ok 1060 # correct SSSR count 205: ok 1061 # ring membership passed 205: ok 1062 # correct SSSR count 205: ok 1063 # ring membership passed 205: ok 1064 # correct SSSR count 205: ok 1065 # ring membership passed 205: ok 1066 # correct SSSR count 205: ok 1067 # ring membership passed 205: ok 1068 # correct SSSR count 205: ok 1069 # ring membership passed 205: ok 1070 # correct SSSR count 205: ok 1071 # ring membership passed 205: ok 1072 # correct SSSR count 205: ok 1073 # ring membership passed 205: ok 1074 # correct SSSR count 205: ok 1075 # ring membership passed 205: ok 1076 # correct SSSR count 205: ok 1077 # ring membership passed 205: ok 1078 # correct SSSR count 205: ok 1079 # ring membership passed 205: ok 1080 # correct SSSR count 205: ok 1081 # ring membership passed 205: ok 1082 # correct SSSR count 205: ok 1083 # ring membership passed 205: ok 1084 # correct SSSR count 205: ok 1085 # ring membership passed 205: ok 1086 # correct SSSR count 205: ok 1087 # ring membership passed 205: ok 1088 # correct ring bond data 205: ok 1089 # correct ring bond data 205: ok 1090 # correct ring bond data 205: ok 1091 # correct ring bond data 205: ok 1092 # correct ring bond data 205: ok 1093 # correct ring bond data 205: ok 1094 # correct ring bond data 205: ok 1095 # correct ring bond data 205: ok 1096 # correct ring bond data 205: ok 1097 # correct ring bond data 205: ok 1098 # correct ring bond data 205: ok 1099 # correct ring bond data 205: ok 1100 # correct ring bond data 205: ok 1101 # correct ring bond data 205: ok 1102 # correct ring bond data 205: ok 1103 # correct ring bond data 205: ok 1104 # correct ring bond data 205: ok 1105 # correct ring bond data 205: ok 1106 # SSSR size matches reference 205: ok 1107 # correct SSSR count 205: ok 1108 # ring membership passed 205: ok 1109 # correct SSSR count 205: ok 1110 # ring membership passed 205: ok 1111 # correct SSSR count 205: ok 1112 # ring membership passed 205: ok 1113 # correct SSSR count 205: ok 1114 # ring membership passed 205: ok 1115 # correct SSSR count 205: ok 1116 # ring membership passed 205: ok 1117 # correct SSSR count 205: ok 1118 # ring membership passed 205: ok 1119 # correct SSSR count 205: ok 1120 # ring membership passed 205: ok 1121 # correct SSSR count 205: ok 1122 # ring membership passed 205: ok 1123 # correct SSSR count 205: ok 1124 # ring membership passed 205: ok 1125 # correct SSSR count 205: ok 1126 # ring membership passed 205: ok 1127 # correct SSSR count 205: ok 1128 # ring membership passed 205: ok 1129 # correct SSSR count 205: ok 1130 # ring membership passed 205: ok 1131 # correct SSSR count 205: ok 1132 # ring membership passed 205: ok 1133 # correct SSSR count 205: ok 1134 # ring membership passed 205: ok 1135 # correct SSSR count 205: ok 1136 # ring membership passed 205: ok 1137 # correct SSSR count 205: ok 1138 # ring membership passed 205: ok 1139 # correct ring bond data 205: ok 1140 # correct ring bond data 205: ok 1141 # correct ring bond data 205: ok 1142 # correct ring bond data 205: ok 1143 # correct ring bond data 205: ok 1144 # correct ring bond data 205: ok 1145 # correct ring bond data 205: ok 1146 # correct ring bond data 205: ok 1147 # correct ring bond data 205: ok 1148 # correct ring bond data 205: ok 1149 # correct ring bond data 205: ok 1150 # correct ring bond data 205: ok 1151 # correct ring bond data 205: ok 1152 # correct ring bond data 205: ok 1153 # correct ring bond data 205: ok 1154 # correct ring bond data 205: ok 1155 # correct ring bond data 205: ok 1156 # correct ring bond data 205: ok 1157 # correct ring bond data 205: ok 1158 # correct ring bond data 205: ok 1159 # SSSR size matches reference 205: ok 1160 # correct SSSR count 205: ok 1161 # ring membership passed 205: ok 1162 # correct SSSR count 205: ok 1163 # ring membership passed 205: ok 1164 # correct SSSR count 205: ok 1165 # ring membership passed 205: ok 1166 # correct SSSR count 205: ok 1167 # ring membership passed 205: ok 1168 # correct SSSR count 205: ok 1169 # ring membership passed 205: ok 1170 # correct SSSR count 205: ok 1171 # ring membership passed 205: ok 1172 # correct SSSR count 205: ok 1173 # ring membership passed 205: ok 1174 # correct SSSR count 205: ok 1175 # ring membership passed 205: ok 1176 # correct SSSR count 205: ok 1177 # ring membership passed 205: ok 1178 # correct SSSR count 205: ok 1179 # ring membership passed 205: ok 1180 # correct SSSR count 205: ok 1181 # ring membership passed 205: ok 1182 # correct SSSR count 205: ok 1183 # ring membership passed 205: ok 1184 # correct SSSR count 205: ok 1185 # ring membership passed 205: ok 1186 # correct SSSR count 205: ok 1187 # ring membership passed 205: ok 1188 # correct SSSR count 205: ok 1189 # ring membership passed 205: ok 1190 # correct SSSR count 205: ok 1191 # ring membership passed 205: ok 1192 # correct SSSR count 205: ok 1193 # ring membership passed 205: ok 1194 # correct SSSR count 205: ok 1195 # ring membership passed 205: ok 1196 # correct ring bond data 205: ok 1197 # correct ring bond data 205: ok 1198 # correct ring bond data 205: ok 1199 # correct ring bond data 205: ok 1200 # correct ring bond data 205: ok 1201 # correct ring bond data 205: ok 1202 # correct ring bond data 205: ok 1203 # correct ring bond data 205: ok 1204 # correct ring bond data 205: ok 1205 # correct ring bond data 205: ok 1206 # SSSR size matches reference 205: ok 1207 # correct SSSR count 205: ok 1208 # ring membership passed 205: ok 1209 # correct SSSR count 205: ok 1210 # ring membership passed 205: ok 1211 # correct SSSR count 205: ok 1212 # ring membership passed 205: ok 1213 # correct SSSR count 205: ok 1214 # ring membership passed 205: ok 1215 # correct SSSR count 205: ok 1216 # ring membership passed 205: ok 1217 # correct SSSR count 205: ok 1218 # ring membership passed 205: ok 1219 # correct SSSR count 205: ok 1220 # ring membership passed 205: ok 1221 # correct SSSR count 205: ok 1222 # ring membership passed 205: ok 1223 # correct SSSR count 205: ok 1224 # ring membership passed 205: ok 1225 # correct SSSR count 205: ok 1226 # ring membership passed 205: ok 1227 # correct SSSR count 205: ok 1228 # ring membership passed 205: ok 1229 # correct ring bond data 205: ok 1230 # correct ring bond data 205: ok 1231 # correct ring bond data 205: ok 1232 # correct ring bond data 205: ok 1233 # correct ring bond data 205: ok 1234 # correct ring bond data 205: ok 1235 # correct ring bond data 205: ok 1236 # correct ring bond data 205: ok 1237 # correct ring bond data 205: ok 1238 # correct ring bond data 205: ok 1239 # correct ring bond data 205: ok 1240 # correct ring bond data 205: ok 1241 # correct ring bond data 205: ok 1242 # correct ring bond data 205: ok 1243 # correct ring bond data 205: ok 1244 # correct ring bond data 205: ok 1245 # correct ring bond data 205: ok 1246 # correct ring bond data 205: ok 1247 # correct ring bond data 205: ok 1248 # correct ring bond data 205: ok 1249 # correct ring bond data 205: ok 1250 # correct ring bond data 205: ok 1251 # SSSR size matches reference 205: ok 1252 # correct SSSR count 205: ok 1253 # ring membership passed 205: ok 1254 # correct SSSR count 205: ok 1255 # ring membership passed 205: ok 1256 # correct SSSR count 205: ok 1257 # ring membership passed 205: ok 1258 # correct SSSR count 205: ok 1259 # ring membership passed 205: ok 1260 # correct SSSR count 205: ok 1261 # ring membership passed 205: ok 1262 # correct SSSR count 205: ok 1263 # ring membership passed 205: ok 1264 # correct SSSR count 205: ok 1265 # ring membership passed 205: ok 1266 # correct SSSR count 205: ok 1267 # ring membership passed 205: ok 1268 # correct SSSR count 205: ok 1269 # ring membership passed 205: ok 1270 # correct SSSR count 205: ok 1271 # ring membership passed 205: ok 1272 # correct SSSR count 205: ok 1273 # ring membership passed 205: ok 1274 # correct SSSR count 205: ok 1275 # ring membership passed 205: ok 1276 # correct SSSR count 205: ok 1277 # ring membership passed 205: ok 1278 # correct SSSR count 205: ok 1279 # ring membership passed 205: ok 1280 # correct SSSR count 205: ok 1281 # ring membership passed 205: ok 1282 # correct SSSR count 205: ok 1283 # ring membership passed 205: ok 1284 # correct SSSR count 205: ok 1285 # ring membership passed 205: ok 1286 # correct SSSR count 205: ok 1287 # ring membership passed 205: ok 1288 # correct SSSR count 205: ok 1289 # ring membership passed 205: ok 1290 # correct SSSR count 205: ok 1291 # ring membership passed 205: ok 1292 # correct ring bond data 205: ok 1293 # correct ring bond data 205: ok 1294 # correct ring bond data 205: ok 1295 # correct ring bond data 205: ok 1296 # correct ring bond data 205: ok 1297 # correct ring bond data 205: ok 1298 # correct ring bond data 205: ok 1299 # correct ring bond data 205: ok 1300 # correct ring bond data 205: ok 1301 # correct ring bond data 205: ok 1302 # correct ring bond data 205: ok 1303 # correct ring bond data 205: ok 1304 # correct ring bond data 205: ok 1305 # correct ring bond data 205: ok 1306 # SSSR size matches reference 205: ok 1307 # correct SSSR count 205: ok 1308 # ring membership passed 205: ok 1309 # correct SSSR count 205: ok 1310 # ring membership passed 205: ok 1311 # correct SSSR count 205: ok 1312 # ring membership passed 205: ok 1313 # correct SSSR count 205: ok 1314 # ring membership passed 205: ok 1315 # correct SSSR count 205: ok 1316 # ring membership passed 205: ok 1317 # correct SSSR count 205: ok 1318 # ring membership passed 205: ok 1319 # correct SSSR count 205: ok 1320 # ring membership passed 205: ok 1321 # correct SSSR count 205: ok 1322 # ring membership passed 205: ok 1323 # correct SSSR count 205: ok 1324 # ring membership passed 205: ok 1325 # correct SSSR count 205: ok 1326 # ring membership passed 205: ok 1327 # correct SSSR count 205: ok 1328 # ring membership passed 205: ok 1329 # correct SSSR count 205: ok 1330 # ring membership passed 205: ok 1331 # correct SSSR count 205: ok 1332 # ring membership passed 205: ok 1333 # correct ring bond data 205: ok 1334 # correct ring bond data 205: ok 1335 # correct ring bond data 205: ok 1336 # correct ring bond data 205: ok 1337 # correct ring bond data 205: ok 1338 # correct ring bond data 205: ok 1339 # correct ring bond data 205: ok 1340 # correct ring bond data 205: ok 1341 # correct ring bond data 205: ok 1342 # correct ring bond data 205: ok 1343 # correct ring bond data 205: ok 1344 # correct ring bond data 205: ok 1345 # correct ring bond data 205: ok 1346 # correct ring bond data 205: ok 1347 # correct ring bond data 205: ok 1348 # correct ring bond data 205: ok 1349 # correct ring bond data 205: ok 1350 # correct ring bond data 205: ok 1351 # correct ring bond data 205: ok 1352 # correct ring bond data 205: ok 1353 # correct ring bond data 205: ok 1354 # correct ring bond data 205: ok 1355 # correct ring bond data 205: ok 1356 # correct ring bond data 205: ok 1357 # SSSR size matches reference 205: ok 1358 # correct SSSR count 205: ok 1359 # ring membership passed 205: ok 1360 # correct SSSR count 205: ok 1361 # ring membership passed 205: ok 1362 # correct SSSR count 205: ok 1363 # ring membership passed 205: ok 1364 # correct SSSR count 205: ok 1365 # ring membership passed 205: ok 1366 # correct SSSR count 205: ok 1367 # ring membership passed 205: ok 1368 # correct SSSR count 205: ok 1369 # ring membership passed 205: ok 1370 # correct SSSR count 205: ok 1371 # ring membership passed 205: ok 1372 # correct SSSR count 205: ok 1373 # ring membership passed 205: ok 1374 # correct SSSR count 205: ok 1375 # ring membership passed 205: ok 1376 # correct SSSR count 205: ok 1377 # ring membership passed 205: ok 1378 # correct SSSR count 205: ok 1379 # ring membership passed 205: ok 1380 # correct SSSR count 205: ok 1381 # ring membership passed 205: ok 1382 # correct SSSR count 205: ok 1383 # ring membership passed 205: ok 1384 # correct SSSR count 205: ok 1385 # ring membership passed 205: ok 1386 # correct SSSR count 205: ok 1387 # ring membership passed 205: ok 1388 # correct SSSR count 205: ok 1389 # ring membership passed 205: ok 1390 # correct SSSR count 205: ok 1391 # ring membership passed 205: ok 1392 # correct SSSR count 205: ok 1393 # ring membership passed 205: ok 1394 # correct SSSR count 205: ok 1395 # ring membership passed 205: ok 1396 # correct SSSR count 205: ok 1397 # ring membership passed 205: ok 1398 # correct SSSR count 205: ok 1399 # ring membership passed 205: ok 1400 # correct SSSR count 205: ok 1401 # ring membership passed 205: ok 1402 # correct ring bond data 205: ok 1403 # correct ring bond data 205: ok 1404 # correct ring bond data 205: ok 1405 # correct ring bond data 205: ok 1406 # correct ring bond data 205: ok 1407 # correct ring bond data 205: ok 1408 # correct ring bond data 205: ok 1409 # correct ring bond data 205: ok 1410 # correct ring bond data 205: ok 1411 # correct ring bond data 205: ok 1412 # correct ring bond data 205: ok 1413 # correct ring bond data 205: ok 1414 # correct ring bond data 205: ok 1415 # correct ring bond data 205: ok 1416 # correct ring bond data 205: ok 1417 # correct ring bond data 205: ok 1418 # correct ring bond data 205: ok 1419 # SSSR size matches reference 205: ok 1420 # correct SSSR count 205: ok 1421 # ring membership passed 205: ok 1422 # correct SSSR count 205: ok 1423 # ring membership passed 205: ok 1424 # correct SSSR count 205: ok 1425 # ring membership passed 205: ok 1426 # correct SSSR count 205: ok 1427 # ring membership passed 205: ok 1428 # correct SSSR count 205: ok 1429 # ring membership passed 205: ok 1430 # correct SSSR count 205: ok 1431 # ring membership passed 205: ok 1432 # correct SSSR count 205: ok 1433 # ring membership passed 205: ok 1434 # correct SSSR count 205: ok 1435 # ring membership passed 205: ok 1436 # correct SSSR count 205: ok 1437 # ring membership passed 205: ok 1438 # correct SSSR count 205: ok 1439 # ring membership passed 205: ok 1440 # correct SSSR count 205: ok 1441 # ring membership passed 205: ok 1442 # correct SSSR count 205: ok 1443 # ring membership passed 205: ok 1444 # correct SSSR count 205: ok 1445 # ring membership passed 205: ok 1446 # correct SSSR count 205: ok 1447 # ring membership passed 205: ok 1448 # correct SSSR count 205: ok 1449 # ring membership passed 205: ok 1450 # correct SSSR count 205: ok 1451 # ring membership passed 205: ok 1452 # correct SSSR count 205: ok 1453 # ring membership passed 205: ok 1454 # correct ring bond data 205: ok 1455 # correct ring bond data 205: ok 1456 # correct ring bond data 205: ok 1457 # correct ring bond data 205: ok 1458 # correct ring bond data 205: ok 1459 # correct ring bond data 205: ok 1460 # correct ring bond data 205: ok 1461 # correct ring bond data 205: ok 1462 # correct ring bond data 205: ok 1463 # correct ring bond data 205: ok 1464 # correct ring bond data 205: ok 1465 # correct ring bond data 205: ok 1466 # correct ring bond data 205: ok 1467 # correct ring bond data 205: ok 1468 # correct ring bond data 205: ok 1469 # correct ring bond data 205: ok 1470 # SSSR size matches reference 205: ok 1471 # correct SSSR count 205: ok 1472 # ring membership passed 205: ok 1473 # correct SSSR count 205: ok 1474 # ring membership passed 205: ok 1475 # correct SSSR count 205: ok 1476 # ring membership passed 205: ok 1477 # correct SSSR count 205: ok 1478 # ring membership passed 205: ok 1479 # correct SSSR count 205: ok 1480 # ring membership passed 205: ok 1481 # correct SSSR count 205: ok 1482 # ring membership passed 205: ok 1483 # correct SSSR count 205: ok 1484 # ring membership passed 205: ok 1485 # correct SSSR count 205: ok 1486 # ring membership passed 205: ok 1487 # correct SSSR count 205: ok 1488 # ring membership passed 205: ok 1489 # correct SSSR count 205: ok 1490 # ring membership passed 205: ok 1491 # correct SSSR count 205: ok 1492 # ring membership passed 205: ok 1493 # correct SSSR count 205: ok 1494 # ring membership passed 205: ok 1495 # correct SSSR count 205: ok 1496 # ring membership passed 205: ok 1497 # correct SSSR count 205: ok 1498 # ring membership passed 205: ok 1499 # correct SSSR count 205: ok 1500 # ring membership passed 205: ok 1501 # correct ring bond data 205: ok 1502 # correct ring bond data 205: ok 1503 # correct ring bond data 205: ok 1504 # correct ring bond data 205: ok 1505 # correct ring bond data 205: ok 1506 # correct ring bond data 205: ok 1507 # correct ring bond data 205: ok 1508 # correct ring bond data 205: ok 1509 # correct ring bond data 205: ok 1510 # correct ring bond data 205: ok 1511 # correct ring bond data 205: ok 1512 # correct ring bond data 205: ok 1513 # correct ring bond data 205: ok 1514 # correct ring bond data 205: ok 1515 # correct ring bond data 205: ok 1516 # correct ring bond data 205: ok 1517 # correct ring bond data 205: ok 1518 # correct ring bond data 205: ok 1519 # correct ring bond data 205: ok 1520 # SSSR size matches reference 205: ok 1521 # correct SSSR count 205: ok 1522 # ring membership passed 205: ok 1523 # correct SSSR count 205: ok 1524 # ring membership passed 205: ok 1525 # correct SSSR count 205: ok 1526 # ring membership passed 205: ok 1527 # correct SSSR count 205: ok 1528 # ring membership passed 205: ok 1529 # correct SSSR count 205: ok 1530 # ring membership passed 205: ok 1531 # correct SSSR count 205: ok 1532 # ring membership passed 205: ok 1533 # correct SSSR count 205: ok 1534 # ring membership passed 205: ok 1535 # correct SSSR count 205: ok 1536 # ring membership passed 205: ok 1537 # correct SSSR count 205: ok 1538 # ring membership passed 205: ok 1539 # correct SSSR count 205: ok 1540 # ring membership passed 205: ok 1541 # correct SSSR count 205: ok 1542 # ring membership passed 205: ok 1543 # correct SSSR count 205: ok 1544 # ring membership passed 205: ok 1545 # correct SSSR count 205: ok 1546 # ring membership passed 205: ok 1547 # correct SSSR count 205: ok 1548 # ring membership passed 205: ok 1549 # correct SSSR count 205: ok 1550 # ring membership passed 205: ok 1551 # correct SSSR count 205: ok 1552 # ring membership passed 205: ok 1553 # correct SSSR count 205: ok 1554 # ring membership passed 205: ok 1555 # correct SSSR count 205: ok 1556 # ring membership passed 205: ok 1557 # correct ring bond data 205: ok 1558 # correct ring bond data 205: ok 1559 # correct ring bond data 205: ok 1560 # correct ring bond data 205: ok 1561 # correct ring bond data 205: ok 1562 # correct ring bond data 205: ok 1563 # correct ring bond data 205: ok 1564 # correct ring bond data 205: ok 1565 # correct ring bond data 205: ok 1566 # correct ring bond data 205: ok 1567 # correct ring bond data 205: ok 1568 # SSSR size matches reference 205: ok 1569 # correct SSSR count 205: ok 1570 # ring membership passed 205: ok 1571 # correct SSSR count 205: ok 1572 # ring membership passed 205: ok 1573 # correct SSSR count 205: ok 1574 # ring membership passed 205: ok 1575 # correct SSSR count 205: ok 1576 # ring membership passed 205: ok 1577 # correct SSSR count 205: ok 1578 # ring membership passed 205: ok 1579 # correct SSSR count 205: ok 1580 # ring membership passed 205: ok 1581 # correct SSSR count 205: ok 1582 # ring membership passed 205: ok 1583 # correct SSSR count 205: ok 1584 # ring membership passed 205: ok 1585 # correct SSSR count 205: ok 1586 # ring membership passed 205: ok 1587 # correct SSSR count 205: ok 1588 # ring membership passed 205: ok 1589 # correct SSSR count 205: ok 1590 # ring membership passed 205: ok 1591 # correct SSSR count 205: ok 1592 # ring membership passed 205: ok 1593 # correct ring bond data 205: ok 1594 # correct ring bond data 205: ok 1595 # correct ring bond data 205: ok 1596 # correct ring bond data 205: ok 1597 # correct ring bond data 205: ok 1598 # correct ring bond data 205: ok 1599 # correct ring bond data 205: ok 1600 # correct ring bond data 205: ok 1601 # correct ring bond data 205: ok 1602 # correct ring bond data 205: ok 1603 # correct ring bond data 205: ok 1604 # correct ring bond data 205: ok 1605 # correct ring bond data 205: ok 1606 # correct ring bond data 205: ok 1607 # correct ring bond data 205: ok 1608 # correct ring bond data 205: ok 1609 # correct ring bond data 205: ok 1610 # correct ring bond data 205: ok 1611 # correct ring bond data 205: ok 1612 # SSSR size matches reference 205: ok 1613 # correct SSSR count 205: ok 1614 # ring membership passed 205: ok 1615 # correct SSSR count 205: ok 1616 # ring membership passed 205: ok 1617 # correct SSSR count 205: ok 1618 # ring membership passed 205: ok 1619 # correct SSSR count 205: ok 1620 # ring membership passed 205: ok 1621 # correct SSSR count 205: ok 1622 # ring membership passed 205: ok 1623 # correct SSSR count 205: ok 1624 # ring membership passed 205: ok 1625 # correct SSSR count 205: ok 1626 # ring membership passed 205: ok 1627 # correct SSSR count 205: ok 1628 # ring membership passed 205: ok 1629 # correct SSSR count 205: ok 1630 # ring membership passed 205: ok 1631 # correct SSSR count 205: ok 1632 # ring membership passed 205: ok 1633 # correct SSSR count 205: ok 1634 # ring membership passed 205: ok 1635 # correct SSSR count 205: ok 1636 # ring membership passed 205: ok 1637 # correct SSSR count 205: ok 1638 # ring membership passed 205: ok 1639 # correct SSSR count 205: ok 1640 # ring membership passed 205: ok 1641 # correct SSSR count 205: ok 1642 # ring membership passed 205: ok 1643 # correct SSSR count 205: ok 1644 # ring membership passed 205: ok 1645 # correct SSSR count 205: ok 1646 # ring membership passed 205: ok 1647 # correct SSSR count 205: ok 1648 # ring membership passed 205: ok 1649 # correct SSSR count 205: ok 1650 # ring membership passed 205: ok 1651 # correct ring bond data 205: ok 1652 # correct ring bond data 205: ok 1653 # correct ring bond data 205: ok 1654 # correct ring bond data 205: ok 1655 # correct ring bond data 205: ok 1656 # correct ring bond data 205: ok 1657 # correct ring bond data 205: ok 1658 # correct ring bond data 205: ok 1659 # correct ring bond data 205: ok 1660 # correct ring bond data 205: ok 1661 # correct ring bond data 205: ok 1662 # correct ring bond data 205: ok 1663 # correct ring bond data 205: ok 1664 # correct ring bond data 205: ok 1665 # correct ring bond data 205: ok 1666 # correct ring bond data 205: ok 1667 # correct ring bond data 205: ok 1668 # correct ring bond data 205: ok 1669 # correct ring bond data 205: ok 1670 # SSSR size matches reference 205: ok 1671 # correct SSSR count 205: ok 1672 # ring membership passed 205: ok 1673 # correct SSSR count 205: ok 1674 # ring membership passed 205: ok 1675 # correct SSSR count 205: ok 1676 # ring membership passed 205: ok 1677 # correct SSSR count 205: ok 1678 # ring membership passed 205: ok 1679 # correct SSSR count 205: ok 1680 # ring membership passed 205: ok 1681 # correct SSSR count 205: ok 1682 # ring membership passed 205: ok 1683 # correct SSSR count 205: ok 1684 # ring membership passed 205: ok 1685 # correct SSSR count 205: ok 1686 # ring membership passed 205: ok 1687 # correct SSSR count 205: ok 1688 # ring membership passed 205: ok 1689 # correct SSSR count 205: ok 1690 # ring membership passed 205: ok 1691 # correct SSSR count 205: ok 1692 # ring membership passed 205: ok 1693 # correct SSSR count 205: ok 1694 # ring membership passed 205: ok 1695 # correct SSSR count 205: ok 1696 # ring membership passed 205: ok 1697 # correct SSSR count 205: ok 1698 # ring membership passed 205: ok 1699 # correct SSSR count 205: ok 1700 # ring membership passed 205: ok 1701 # correct SSSR count 205: ok 1702 # ring membership passed 205: ok 1703 # correct SSSR count 205: ok 1704 # ring membership passed 205: ok 1705 # correct SSSR count 205: ok 1706 # ring membership passed 205: ok 1707 # correct SSSR count 205: ok 1708 # ring membership passed 205: ok 1709 # correct ring bond data 205: ok 1710 # correct ring bond data 205: ok 1711 # correct ring bond data 205: ok 1712 # correct ring bond data 205: ok 1713 # correct ring bond data 205: ok 1714 # correct ring bond data 205: ok 1715 # correct ring bond data 205: ok 1716 # correct ring bond data 205: ok 1717 # correct ring bond data 205: ok 1718 # correct ring bond data 205: ok 1719 # correct ring bond data 205: ok 1720 # correct ring bond data 205: ok 1721 # correct ring bond data 205: ok 1722 # correct ring bond data 205: ok 1723 # correct ring bond data 205: ok 1724 # correct ring bond data 205: ok 1725 # correct ring bond data 205: ok 1726 # correct ring bond data 205: ok 1727 # correct ring bond data 205: ok 1728 # correct ring bond data 205: ok 1729 # correct ring bond data 205: ok 1730 # correct ring bond data 205: ok 1731 # correct ring bond data 205: ok 1732 # SSSR size matches reference 205: ok 1733 # correct SSSR count 205: ok 1734 # ring membership passed 205: ok 1735 # correct SSSR count 205: ok 1736 # ring membership passed 205: ok 1737 # correct SSSR count 205: ok 1738 # ring membership passed 205: ok 1739 # correct SSSR count 205: ok 1740 # ring membership passed 205: ok 1741 # correct SSSR count 205: ok 1742 # ring membership passed 205: ok 1743 # correct SSSR count 205: ok 1744 # ring membership passed 205: ok 1745 # correct SSSR count 205: ok 1746 # ring membership passed 205: ok 1747 # correct SSSR count 205: ok 1748 # ring membership passed 205: ok 1749 # correct SSSR count 205: ok 1750 # ring membership passed 205: ok 1751 # correct SSSR count 205: ok 1752 # ring membership passed 205: ok 1753 # correct SSSR count 205: ok 1754 # ring membership passed 205: ok 1755 # correct SSSR count 205: ok 1756 # ring membership passed 205: ok 1757 # correct SSSR count 205: ok 1758 # ring membership passed 205: ok 1759 # correct SSSR count 205: ok 1760 # ring membership passed 205: ok 1761 # correct SSSR count 205: ok 1762 # ring membership passed 205: ok 1763 # correct SSSR count 205: ok 1764 # ring membership passed 205: ok 1765 # correct SSSR count 205: ok 1766 # ring membership passed 205: ok 1767 # correct SSSR count 205: ok 1768 # ring membership passed 205: ok 1769 # correct SSSR count 205: ok 1770 # ring membership passed 205: ok 1771 # correct SSSR count 205: ok 1772 # ring membership passed 205: ok 1773 # correct SSSR count 205: ok 1774 # ring membership passed 205: ok 1775 # correct ring bond data 205: ok 1776 # correct ring bond data 205: ok 1777 # correct ring bond data 205: ok 1778 # correct ring bond data 205: ok 1779 # correct ring bond data 205: ok 1780 # correct ring bond data 205: ok 1781 # correct ring bond data 205: ok 1782 # correct ring bond data 205: ok 1783 # correct ring bond data 205: ok 1784 # correct ring bond data 205: ok 1785 # correct ring bond data 205: ok 1786 # correct ring bond data 205: ok 1787 # correct ring bond data 205: ok 1788 # correct ring bond data 205: ok 1789 # correct ring bond data 205: ok 1790 # correct ring bond data 205: ok 1791 # SSSR size matches reference 205: ok 1792 # correct SSSR count 205: ok 1793 # ring membership passed 205: ok 1794 # correct SSSR count 205: ok 1795 # ring membership passed 205: ok 1796 # correct SSSR count 205: ok 1797 # ring membership passed 205: ok 1798 # correct SSSR count 205: ok 1799 # ring membership passed 205: ok 1800 # correct SSSR count 205: ok 1801 # ring membership passed 205: ok 1802 # correct SSSR count 205: ok 1803 # ring membership passed 205: ok 1804 # correct SSSR count 205: ok 1805 # ring membership passed 205: ok 1806 # correct SSSR count 205: ok 1807 # ring membership passed 205: ok 1808 # correct SSSR count 205: ok 1809 # ring membership passed 205: ok 1810 # correct SSSR count 205: ok 1811 # ring membership passed 205: ok 1812 # correct SSSR count 205: ok 1813 # ring membership passed 205: ok 1814 # correct SSSR count 205: ok 1815 # ring membership passed 205: ok 1816 # correct SSSR count 205: ok 1817 # ring membership passed 205: ok 1818 # correct SSSR count 205: ok 1819 # ring membership passed 205: ok 1820 # correct SSSR count 205: ok 1821 # ring membership passed 205: ok 1822 # correct SSSR count 205: ok 1823 # ring membership passed 205: ok 1824 # correct ring bond data 205: ok 1825 # correct ring bond data 205: ok 1826 # correct ring bond data 205: ok 1827 # correct ring bond data 205: ok 1828 # correct ring bond data 205: ok 1829 # correct ring bond data 205: ok 1830 # correct ring bond data 205: ok 1831 # correct ring bond data 205: ok 1832 # correct ring bond data 205: ok 1833 # correct ring bond data 205: ok 1834 # correct ring bond data 205: ok 1835 # correct ring bond data 205: ok 1836 # correct ring bond data 205: ok 1837 # correct ring bond data 205: ok 1838 # correct ring bond data 205: ok 1839 # correct ring bond data 205: ok 1840 # SSSR size matches reference 205: ok 1841 # correct SSSR count 205: ok 1842 # ring membership passed 205: ok 1843 # correct SSSR count 205: ok 1844 # ring membership passed 205: ok 1845 # correct SSSR count 205: ok 1846 # ring membership passed 205: ok 1847 # correct SSSR count 205: ok 1848 # ring membership passed 205: ok 1849 # correct SSSR count 205: ok 1850 # ring membership passed 205: ok 1851 # correct SSSR count 205: ok 1852 # ring membership passed 205: ok 1853 # correct SSSR count 205: ok 1854 # ring membership passed 205: ok 1855 # correct SSSR count 205: ok 1856 # ring membership passed 205: ok 1857 # correct SSSR count 205: ok 1858 # ring membership passed 205: ok 1859 # correct SSSR count 205: ok 1860 # ring membership passed 205: ok 1861 # correct SSSR count 205: ok 1862 # ring membership passed 205: ok 1863 # correct SSSR count 205: ok 1864 # ring membership passed 205: ok 1865 # correct SSSR count 205: ok 1866 # ring membership passed 205: ok 1867 # correct SSSR count 205: ok 1868 # ring membership passed 205: ok 1869 # correct SSSR count 205: ok 1870 # ring membership passed 205: ok 1871 # correct SSSR count 205: ok 1872 # ring membership passed 205: ok 1873 # correct ring bond data 205: ok 1874 # correct ring bond data 205: ok 1875 # correct ring bond data 205: ok 1876 # correct ring bond data 205: ok 1877 # correct ring bond data 205: ok 1878 # correct ring bond data 205: ok 1879 # correct ring bond data 205: ok 1880 # correct ring bond data 205: ok 1881 # correct ring bond data 205: ok 1882 # correct ring bond data 205: ok 1883 # correct ring bond data 205: ok 1884 # correct ring bond data 205: ok 1885 # correct ring bond data 205: ok 1886 # correct ring bond data 205: ok 1887 # correct ring bond data 205: ok 1888 # correct ring bond data 205: ok 1889 # SSSR size matches reference 205: ok 1890 # correct SSSR count 205: ok 1891 # ring membership passed 205: ok 1892 # correct SSSR count 205: ok 1893 # ring membership passed 205: ok 1894 # correct SSSR count 205: ok 1895 # ring membership passed 205: ok 1896 # correct SSSR count 205: ok 1897 # ring membership passed 205: ok 1898 # correct SSSR count 205: ok 1899 # ring membership passed 205: ok 1900 # correct SSSR count 205: ok 1901 # ring membership passed 205: ok 1902 # correct SSSR count 205: ok 1903 # ring membership passed 205: ok 1904 # correct SSSR count 205: ok 1905 # ring membership passed 205: ok 1906 # correct SSSR count 205: ok 1907 # ring membership passed 205: ok 1908 # correct SSSR count 205: ok 1909 # ring membership passed 205: ok 1910 # correct SSSR count 205: ok 1911 # ring membership passed 205: ok 1912 # correct SSSR count 205: ok 1913 # ring membership passed 205: ok 1914 # correct SSSR count 205: ok 1915 # ring membership passed 205: ok 1916 # correct SSSR count 205: ok 1917 # ring membership passed 205: ok 1918 # correct SSSR count 205: ok 1919 # ring membership passed 205: ok 1920 # correct SSSR count 205: ok 1921 # ring membership passed 205: ok 1922 # correct ring bond data 205: ok 1923 # correct ring bond data 205: ok 1924 # correct ring bond data 205: ok 1925 # correct ring bond data 205: ok 1926 # correct ring bond data 205: ok 1927 # correct ring bond data 205: ok 1928 # correct ring bond data 205: ok 1929 # correct ring bond data 205: ok 1930 # correct ring bond data 205: ok 1931 # correct ring bond data 205: ok 1932 # correct ring bond data 205: ok 1933 # correct ring bond data 205: ok 1934 # correct ring bond data 205: ok 1935 # correct ring bond data 205: ok 1936 # correct ring bond data 205: ok 1937 # correct ring bond data 205: ok 1938 # SSSR size matches reference 205: ok 1939 # correct SSSR count 205: ok 1940 # ring membership passed 205: ok 1941 # correct SSSR count 205: ok 1942 # ring membership passed 205: ok 1943 # correct SSSR count 205: ok 1944 # ring membership passed 205: ok 1945 # correct SSSR count 205: ok 1946 # ring membership passed 205: ok 1947 # correct SSSR count 205: ok 1948 # ring membership passed 205: ok 1949 # correct SSSR count 205: ok 1950 # ring membership passed 205: ok 1951 # correct SSSR count 205: ok 1952 # ring membership passed 205: ok 1953 # correct SSSR count 205: ok 1954 # ring membership passed 205: ok 1955 # correct SSSR count 205: ok 1956 # ring membership passed 205: ok 1957 # correct SSSR count 205: ok 1958 # ring membership passed 205: ok 1959 # correct SSSR count 205: ok 1960 # ring membership passed 205: ok 1961 # correct SSSR count 205: ok 1962 # ring membership passed 205: ok 1963 # correct SSSR count 205: ok 1964 # ring membership passed 205: ok 1965 # correct SSSR count 205: ok 1966 # ring membership passed 205: ok 1967 # correct SSSR count 205: ok 1968 # ring membership passed 205: ok 1969 # correct SSSR count 205: ok 1970 # ring membership passed 205: ok 1971 # correct ring bond data 205: ok 1972 # correct ring bond data 205: ok 1973 # correct ring bond data 205: ok 1974 # correct ring bond data 205: ok 1975 # correct ring bond data 205: ok 1976 # correct ring bond data 205: ok 1977 # correct ring bond data 205: ok 1978 # correct ring bond data 205: ok 1979 # correct ring bond data 205: ok 1980 # correct ring bond data 205: ok 1981 # correct ring bond data 205: ok 1982 # correct ring bond data 205: ok 1983 # correct ring bond data 205: ok 1984 # correct ring bond data 205: ok 1985 # correct ring bond data 205: ok 1986 # correct ring bond data 205: ok 1987 # correct ring bond data 205: ok 1988 # correct ring bond data 205: ok 1989 # correct ring bond data 205: ok 1990 # SSSR size matches reference 205: ok 1991 # correct SSSR count 205: ok 1992 # ring membership passed 205: ok 1993 # correct SSSR count 205: ok 1994 # ring membership passed 205: ok 1995 # correct SSSR count 205: ok 1996 # ring membership passed 205: ok 1997 # correct SSSR count 205: ok 1998 # ring membership passed 205: ok 1999 # correct SSSR count 205: ok 2000 # ring membership passed 205: ok 2001 # correct SSSR count 205: ok 2002 # ring membership passed 205: ok 2003 # correct SSSR count 205: ok 2004 # ring membership passed 205: ok 2005 # correct SSSR count 205: ok 2006 # ring membership passed 205: ok 2007 # correct SSSR count 205: ok 2008 # ring membership passed 205: ok 2009 # correct SSSR count 205: ok 2010 # ring membership passed 205: ok 2011 # correct SSSR count 205: ok 2012 # ring membership passed 205: ok 2013 # correct SSSR count 205: ok 2014 # ring membership passed 205: ok 2015 # correct SSSR count 205: ok 2016 # ring membership passed 205: ok 2017 # correct SSSR count 205: ok 2018 # ring membership passed 205: ok 2019 # correct SSSR count 205: ok 2020 # ring membership passed 205: ok 2021 # correct SSSR count 205: ok 2022 # ring membership passed 205: ok 2023 # correct SSSR count 205: ok 2024 # ring membership passed 205: ok 2025 # correct SSSR count 205: ok 2026 # ring membership passed 205: ok 2027 # correct ring bond data 205: ok 2028 # correct ring bond data 205: ok 2029 # correct ring bond data 205: ok 2030 # correct ring bond data 205: ok 2031 # correct ring bond data 205: ok 2032 # correct ring bond data 205: ok 2033 # correct ring bond data 205: ok 2034 # correct ring bond data 205: ok 2035 # correct ring bond data 205: ok 2036 # correct ring bond data 205: ok 2037 # correct ring bond data 205: ok 2038 # correct ring bond data 205: ok 2039 # correct ring bond data 205: ok 2040 # correct ring bond data 205: ok 2041 # correct ring bond data 205: ok 2042 # correct ring bond data 205: ok 2043 # correct ring bond data 205: ok 2044 # correct ring bond data 205: ok 2045 # correct ring bond data 205: ok 2046 # SSSR size matches reference 205: ok 2047 # correct SSSR count 205: ok 2048 # ring membership passed 205: ok 2049 # correct SSSR count 205: ok 2050 # ring membership passed 205: ok 2051 # correct SSSR count 205: ok 2052 # ring membership passed 205: ok 2053 # correct SSSR count 205: ok 2054 # ring membership passed 205: ok 2055 # correct SSSR count 205: ok 2056 # ring membership passed 205: ok 2057 # correct SSSR count 205: ok 2058 # ring membership passed 205: ok 2059 # correct SSSR count 205: ok 2060 # ring membership passed 205: ok 2061 # correct SSSR count 205: ok 2062 # ring membership passed 205: ok 2063 # correct SSSR count 205: ok 2064 # ring membership passed 205: ok 2065 # correct SSSR count 205: ok 2066 # ring membership passed 205: ok 2067 # correct SSSR count 205: ok 2068 # ring membership passed 205: ok 2069 # correct SSSR count 205: ok 2070 # ring membership passed 205: ok 2071 # correct SSSR count 205: ok 2072 # ring membership passed 205: ok 2073 # correct SSSR count 205: ok 2074 # ring membership passed 205: ok 2075 # correct SSSR count 205: ok 2076 # ring membership passed 205: ok 2077 # correct SSSR count 205: ok 2078 # ring membership passed 205: ok 2079 # correct SSSR count 205: ok 2080 # ring membership passed 205: ok 2081 # correct ring bond data 205: ok 2082 # correct ring bond data 205: ok 2083 # correct ring bond data 205: ok 2084 # correct ring bond data 205: ok 2085 # correct ring bond data 205: ok 2086 # correct ring bond data 205: ok 2087 # correct ring bond data 205: ok 2088 # correct ring bond data 205: ok 2089 # correct ring bond data 205: ok 2090 # correct ring bond data 205: ok 2091 # correct ring bond data 205: ok 2092 # correct ring bond data 205: ok 2093 # correct ring bond data 205: ok 2094 # correct ring bond data 205: ok 2095 # correct ring bond data 205: ok 2096 # correct ring bond data 205: ok 2097 # correct ring bond data 205: ok 2098 # correct ring bond data 205: ok 2099 # correct ring bond data 205: ok 2100 # correct ring bond data 205: ok 2101 # correct ring bond data 205: ok 2102 # correct ring bond data 205: ok 2103 # correct ring bond data 205: ok 2104 # correct ring bond data 205: ok 2105 # correct ring bond data 205: ok 2106 # correct ring bond data 205: ok 2107 # correct ring bond data 205: ok 2108 # SSSR size matches reference 205: ok 2109 # correct SSSR count 205: ok 2110 # ring membership passed 205: ok 2111 # correct SSSR count 205: ok 2112 # ring membership passed 205: ok 2113 # correct SSSR count 205: ok 2114 # ring membership passed 205: ok 2115 # correct SSSR count 205: ok 2116 # ring membership passed 205: ok 2117 # correct SSSR count 205: ok 2118 # ring membership passed 205: ok 2119 # correct SSSR count 205: ok 2120 # ring membership passed 205: ok 2121 # correct SSSR count 205: ok 2122 # ring membership passed 205: ok 2123 # correct SSSR count 205: ok 2124 # ring membership passed 205: ok 2125 # correct SSSR count 205: ok 2126 # ring membership passed 205: ok 2127 # correct SSSR count 205: ok 2128 # ring membership passed 205: ok 2129 # correct SSSR count 205: ok 2130 # ring membership passed 205: ok 2131 # correct SSSR count 205: ok 2132 # ring membership passed 205: ok 2133 # correct SSSR count 205: ok 2134 # ring membership passed 205: ok 2135 # correct SSSR count 205: ok 2136 # ring membership passed 205: ok 2137 # correct SSSR count 205: ok 2138 # ring membership passed 205: ok 2139 # correct SSSR count 205: ok 2140 # ring membership passed 205: ok 2141 # correct SSSR count 205: ok 2142 # ring membership passed 205: ok 2143 # correct SSSR count 205: ok 2144 # ring membership passed 205: ok 2145 # correct SSSR count 205: ok 2146 # ring membership passed 205: ok 2147 # correct SSSR count 205: ok 2148 # ring membership passed 205: ok 2149 # correct SSSR count 205: ok 2150 # ring membership passed 205: ok 2151 # correct SSSR count 205: ok 2152 # ring membership passed 205: ok 2153 # correct SSSR count 205: ok 2154 # ring membership passed 205: ok 2155 # correct SSSR count 205: ok 2156 # ring membership passed 205: ok 2157 # correct SSSR count 205: ok 2158 # ring membership passed 205: ok 2159 # correct SSSR count 205: ok 2160 # ring membership passed 205: ok 2161 # correct ring bond data 205: ok 2162 # correct ring bond data 205: ok 2163 # correct ring bond data 205: ok 2164 # correct ring bond data 205: ok 2165 # correct ring bond data 205: ok 2166 # correct ring bond data 205: ok 2167 # correct ring bond data 205: ok 2168 # correct ring bond data 205: ok 2169 # correct ring bond data 205: ok 2170 # correct ring bond data 205: ok 2171 # correct ring bond data 205: ok 2172 # correct ring bond data 205: ok 2173 # correct ring bond data 205: ok 2174 # correct ring bond data 205: ok 2175 # correct ring bond data 205: ok 2176 # correct ring bond data 205: ok 2177 # correct ring bond data 205: ok 2178 # correct ring bond data 205: ok 2179 # correct ring bond data 205: ok 2180 # correct ring bond data 205: ok 2181 # SSSR size matches reference 205: ok 2182 # correct SSSR count 205: ok 2183 # ring membership passed 205: ok 2184 # correct SSSR count 205: ok 2185 # ring membership passed 205: ok 2186 # correct SSSR count 205: ok 2187 # ring membership passed 205: ok 2188 # correct SSSR count 205: ok 2189 # ring membership passed 205: ok 2190 # correct SSSR count 205: ok 2191 # ring membership passed 205: ok 2192 # correct SSSR count 205: ok 2193 # ring membership passed 205: ok 2194 # correct SSSR count 205: ok 2195 # ring membership passed 205: ok 2196 # correct SSSR count 205: ok 2197 # ring membership passed 205: ok 2198 # correct SSSR count 205: ok 2199 # ring membership passed 205: ok 2200 # correct SSSR count 205: ok 2201 # ring membership passed 205: ok 2202 # correct SSSR count 205: ok 2203 # ring membership passed 205: ok 2204 # correct SSSR count 205: ok 2205 # ring membership passed 205: ok 2206 # correct SSSR count 205: ok 2207 # ring membership passed 205: ok 2208 # correct SSSR count 205: ok 2209 # ring membership passed 205: ok 2210 # correct SSSR count 205: ok 2211 # ring membership passed 205: ok 2212 # correct SSSR count 205: ok 2213 # ring membership passed 205: ok 2214 # correct SSSR count 205: ok 2215 # ring membership passed 205: ok 2216 # correct SSSR count 205: ok 2217 # ring membership passed 205: ok 2218 # correct SSSR count 205: ok 2219 # ring membership passed 205: ok 2220 # correct ring bond data 205: ok 2221 # correct ring bond data 205: ok 2222 # correct ring bond data 205: ok 2223 # correct ring bond data 205: ok 2224 # correct ring bond data 205: ok 2225 # correct ring bond data 205: ok 2226 # correct ring bond data 205: ok 2227 # correct ring bond data 205: ok 2228 # correct ring bond data 205: ok 2229 # correct ring bond data 205: ok 2230 # correct ring bond data 205: ok 2231 # correct ring bond data 205: ok 2232 # correct ring bond data 205: ok 2233 # correct ring bond data 205: ok 2234 # correct ring bond data 205: ok 2235 # correct ring bond data 205: ok 2236 # correct ring bond data 205: ok 2237 # correct ring bond data 205: ok 2238 # correct ring bond data 205: ok 2239 # correct ring bond data 205: ok 2240 # SSSR size matches reference 205: ok 2241 # correct SSSR count 205: ok 2242 # ring membership passed 205: ok 2243 # correct SSSR count 205: ok 2244 # ring membership passed 205: ok 2245 # correct SSSR count 205: ok 2246 # ring membership passed 205: ok 2247 # correct SSSR count 205: ok 2248 # ring membership passed 205: ok 2249 # correct SSSR count 205: ok 2250 # ring membership passed 205: ok 2251 # correct SSSR count 205: ok 2252 # ring membership passed 205: ok 2253 # correct SSSR count 205: ok 2254 # ring membership passed 205: ok 2255 # correct SSSR count 205: ok 2256 # ring membership passed 205: ok 2257 # correct SSSR count 205: ok 2258 # ring membership passed 205: ok 2259 # correct SSSR count 205: ok 2260 # ring membership passed 205: ok 2261 # correct SSSR count 205: ok 2262 # ring membership passed 205: ok 2263 # correct SSSR count 205: ok 2264 # ring membership passed 205: ok 2265 # correct SSSR count 205: ok 2266 # ring membership passed 205: ok 2267 # correct SSSR count 205: ok 2268 # ring membership passed 205: ok 2269 # correct SSSR count 205: ok 2270 # ring membership passed 205: ok 2271 # correct SSSR count 205: ok 2272 # ring membership passed 205: ok 2273 # correct SSSR count 205: ok 2274 # ring membership passed 205: ok 2275 # correct SSSR count 205: ok 2276 # ring membership passed 205: ok 2277 # correct SSSR count 205: ok 2278 # ring membership passed 205: ok 2279 # correct ring bond data 205: ok 2280 # correct ring bond data 205: ok 2281 # correct ring bond data 205: ok 2282 # correct ring bond data 205: ok 2283 # correct ring bond data 205: ok 2284 # correct ring bond data 205: ok 2285 # correct ring bond data 205: ok 2286 # correct ring bond data 205: ok 2287 # correct ring bond data 205: ok 2288 # correct ring bond data 205: ok 2289 # correct ring bond data 205: ok 2290 # correct ring bond data 205: ok 2291 # correct ring bond data 205: ok 2292 # correct ring bond data 205: ok 2293 # correct ring bond data 205: ok 2294 # correct ring bond data 205: ok 2295 # correct ring bond data 205: ok 2296 # correct ring bond data 205: ok 2297 # correct ring bond data 205: ok 2298 # SSSR size matches reference 205: ok 2299 # correct SSSR count 205: ok 2300 # ring membership passed 205: ok 2301 # correct SSSR count 205: ok 2302 # ring membership passed 205: ok 2303 # correct SSSR count 205: ok 2304 # ring membership passed 205: ok 2305 # correct SSSR count 205: ok 2306 # ring membership passed 205: ok 2307 # correct SSSR count 205: ok 2308 # ring membership passed 205: ok 2309 # correct SSSR count 205: ok 2310 # ring membership passed 205: ok 2311 # correct SSSR count 205: ok 2312 # ring membership passed 205: ok 2313 # correct SSSR count 205: ok 2314 # ring membership passed 205: ok 2315 # correct SSSR count 205: ok 2316 # ring membership passed 205: ok 2317 # correct SSSR count 205: ok 2318 # ring membership passed 205: ok 2319 # correct SSSR count 205: ok 2320 # ring membership passed 205: ok 2321 # correct SSSR count 205: ok 2322 # ring membership passed 205: ok 2323 # correct SSSR count 205: ok 2324 # ring membership passed 205: ok 2325 # correct SSSR count 205: ok 2326 # ring membership passed 205: ok 2327 # correct SSSR count 205: ok 2328 # ring membership passed 205: ok 2329 # correct SSSR count 205: ok 2330 # ring membership passed 205: ok 2331 # correct SSSR count 205: ok 2332 # ring membership passed 205: ok 2333 # correct SSSR count 205: ok 2334 # ring membership passed 205: ok 2335 # correct ring bond data 205: ok 2336 # correct ring bond data 205: ok 2337 # correct ring bond data 205: ok 2338 # correct ring bond data 205: ok 2339 # correct ring bond data 205: ok 2340 # correct ring bond data 205: ok 2341 # correct ring bond data 205: ok 2342 # correct ring bond data 205: ok 2343 # correct ring bond data 205: ok 2344 # correct ring bond data 205: ok 2345 # correct ring bond data 205: ok 2346 # correct ring bond data 205: ok 2347 # correct ring bond data 205: ok 2348 # correct ring bond data 205: ok 2349 # correct ring bond data 205: ok 2350 # correct ring bond data 205: ok 2351 # SSSR size matches reference 205: ok 2352 # correct SSSR count 205: ok 2353 # ring membership passed 205: ok 2354 # correct SSSR count 205: ok 2355 # ring membership passed 205: ok 2356 # correct SSSR count 205: ok 2357 # ring membership passed 205: ok 2358 # correct SSSR count 205: ok 2359 # ring membership passed 205: ok 2360 # correct SSSR count 205: ok 2361 # ring membership passed 205: ok 2362 # correct SSSR count 205: ok 2363 # ring membership passed 205: ok 2364 # correct SSSR count 205: ok 2365 # ring membership passed 205: ok 2366 # correct SSSR count 205: ok 2367 # ring membership passed 205: ok 2368 # correct SSSR count 205: ok 2369 # ring membership passed 205: ok 2370 # correct SSSR count 205: ok 2371 # ring membership passed 205: ok 2372 # correct SSSR count 205: ok 2373 # ring membership passed 205: ok 2374 # correct SSSR count 205: ok 2375 # ring membership passed 205: ok 2376 # correct SSSR count 205: ok 2377 # ring membership passed 205: ok 2378 # correct SSSR count 205: ok 2379 # ring membership passed 205: ok 2380 # correct SSSR count 205: ok 2381 # ring membership passed 205: ok 2382 # correct ring bond data 205: ok 2383 # correct ring bond data 205: ok 2384 # correct ring bond data 205: ok 2385 # correct ring bond data 205: ok 2386 # correct ring bond data 205: ok 2387 # correct ring bond data 205: ok 2388 # correct ring bond data 205: ok 2389 # correct ring bond data 205: ok 2390 # correct ring bond data 205: ok 2391 # correct ring bond data 205: ok 2392 # correct ring bond data 205: ok 2393 # correct ring bond data 205: ok 2394 # correct ring bond data 205: ok 2395 # correct ring bond data 205: ok 2396 # correct ring bond data 205: ok 2397 # correct ring bond data 205: ok 2398 # SSSR size matches reference 205: ok 2399 # correct SSSR count 205: ok 2400 # ring membership passed 205: ok 2401 # correct SSSR count 205: ok 2402 # ring membership passed 205: ok 2403 # correct SSSR count 205: ok 2404 # ring membership passed 205: ok 2405 # correct SSSR count 205: ok 2406 # ring membership passed 205: ok 2407 # correct SSSR count 205: ok 2408 # ring membership passed 205: ok 2409 # correct SSSR count 205: ok 2410 # ring membership passed 205: ok 2411 # correct SSSR count 205: ok 2412 # ring membership passed 205: ok 2413 # correct SSSR count 205: ok 2414 # ring membership passed 205: ok 2415 # correct SSSR count 205: ok 2416 # ring membership passed 205: ok 2417 # correct SSSR count 205: ok 2418 # ring membership passed 205: ok 2419 # correct SSSR count 205: ok 2420 # ring membership passed 205: ok 2421 # correct SSSR count 205: ok 2422 # ring membership passed 205: ok 2423 # correct SSSR count 205: ok 2424 # ring membership passed 205: ok 2425 # correct SSSR count 205: ok 2426 # ring membership passed 205: ok 2427 # correct SSSR count 205: ok 2428 # ring membership passed 205: ok 2429 # correct ring bond data 205: ok 2430 # correct ring bond data 205: ok 2431 # correct ring bond data 205: ok 2432 # correct ring bond data 205: ok 2433 # correct ring bond data 205: ok 2434 # correct ring bond data 205: ok 2435 # correct ring bond data 205: ok 2436 # correct ring bond data 205: ok 2437 # correct ring bond data 205: ok 2438 # correct ring bond data 205: ok 2439 # correct ring bond data 205: ok 2440 # correct ring bond data 205: ok 2441 # correct ring bond data 205: ok 2442 # correct ring bond data 205: ok 2443 # correct ring bond data 205: ok 2444 # correct ring bond data 205: ok 2445 # correct ring bond data 205: ok 2446 # correct ring bond data 205: ok 2447 # correct ring bond data 205: ok 2448 # SSSR size matches reference 205: ok 2449 # correct SSSR count 205: ok 2450 # ring membership passed 205: ok 2451 # correct SSSR count 205: ok 2452 # ring membership passed 205: ok 2453 # correct SSSR count 205: ok 2454 # ring membership passed 205: ok 2455 # correct SSSR count 205: ok 2456 # ring membership passed 205: ok 2457 # correct SSSR count 205: ok 2458 # ring membership passed 205: ok 2459 # correct SSSR count 205: ok 2460 # ring membership passed 205: ok 2461 # correct SSSR count 205: ok 2462 # ring membership passed 205: ok 2463 # correct SSSR count 205: ok 2464 # ring membership passed 205: ok 2465 # correct SSSR count 205: ok 2466 # ring membership passed 205: ok 2467 # correct SSSR count 205: ok 2468 # ring membership passed 205: ok 2469 # correct SSSR count 205: ok 2470 # ring membership passed 205: ok 2471 # correct SSSR count 205: ok 2472 # ring membership passed 205: ok 2473 # correct SSSR count 205: ok 2474 # ring membership passed 205: ok 2475 # correct SSSR count 205: ok 2476 # ring membership passed 205: ok 2477 # correct SSSR count 205: ok 2478 # ring membership passed 205: ok 2479 # correct SSSR count 205: ok 2480 # ring membership passed 205: ok 2481 # correct SSSR count 205: ok 2482 # ring membership passed 205: ok 2483 # correct SSSR count 205: ok 2484 # ring membership passed 205: ok 2485 # correct ring bond data 205: ok 2486 # correct ring bond data 205: ok 2487 # correct ring bond data 205: ok 2488 # correct ring bond data 205: ok 2489 # correct ring bond data 205: ok 2490 # correct ring bond data 205: ok 2491 # correct ring bond data 205: ok 2492 # correct ring bond data 205: ok 2493 # correct ring bond data 205: ok 2494 # correct ring bond data 205: ok 2495 # correct ring bond data 205: ok 2496 # correct ring bond data 205: ok 2497 # correct ring bond data 205: ok 2498 # correct ring bond data 205: ok 2499 # correct ring bond data 205: ok 2500 # correct ring bond data 205: ok 2501 # correct ring bond data 205: ok 2502 # correct ring bond data 205: ok 2503 # correct ring bond data 205: ok 2504 # correct ring bond data 205: ok 2505 # SSSR size matches reference 205: ok 2506 # correct SSSR count 205: ok 2507 # ring membership passed 205: ok 2508 # correct SSSR count 205: ok 2509 # ring membership passed 205: ok 2510 # correct SSSR count 205: ok 2511 # ring membership passed 205: ok 2512 # correct SSSR count 205: ok 2513 # ring membership passed 205: ok 2514 # correct SSSR count 205: ok 2515 # ring membership passed 205: ok 2516 # correct SSSR count 205: ok 2517 # ring membership passed 205: ok 2518 # correct SSSR count 205: ok 2519 # ring membership passed 205: ok 2520 # correct SSSR count 205: ok 2521 # ring membership passed 205: ok 2522 # correct SSSR count 205: ok 2523 # ring membership passed 205: ok 2524 # correct SSSR count 205: ok 2525 # ring membership passed 205: ok 2526 # correct SSSR count 205: ok 2527 # ring membership passed 205: ok 2528 # correct SSSR count 205: ok 2529 # ring membership passed 205: ok 2530 # correct SSSR count 205: ok 2531 # ring membership passed 205: ok 2532 # correct SSSR count 205: ok 2533 # ring membership passed 205: ok 2534 # correct SSSR count 205: ok 2535 # ring membership passed 205: ok 2536 # correct SSSR count 205: ok 2537 # ring membership passed 205: ok 2538 # correct SSSR count 205: ok 2539 # ring membership passed 205: ok 2540 # correct SSSR count 205: ok 2541 # ring membership passed 205: ok 2542 # correct SSSR count 205: ok 2543 # ring membership passed 205: ok 2544 # correct SSSR count 205: ok 2545 # ring membership passed 205: ok 2546 # correct ring bond data 205: ok 2547 # correct ring bond data 205: ok 2548 # correct ring bond data 205: ok 2549 # correct ring bond data 205: ok 2550 # correct ring bond data 205: ok 2551 # correct ring bond data 205: ok 2552 # correct ring bond data 205: ok 2553 # correct ring bond data 205: ok 2554 # correct ring bond data 205: ok 2555 # correct ring bond data 205: ok 2556 # correct ring bond data 205: ok 2557 # correct ring bond data 205: ok 2558 # correct ring bond data 205: ok 2559 # correct ring bond data 205: ok 2560 # correct ring bond data 205: ok 2561 # SSSR size matches reference 205: ok 2562 # correct SSSR count 205: ok 2563 # ring membership passed 205: ok 2564 # correct SSSR count 205: ok 2565 # ring membership passed 205: ok 2566 # correct SSSR count 205: ok 2567 # ring membership passed 205: ok 2568 # correct SSSR count 205: ok 2569 # ring membership passed 205: ok 2570 # correct SSSR count 205: ok 2571 # ring membership passed 205: ok 2572 # correct SSSR count 205: ok 2573 # ring membership passed 205: ok 2574 # correct SSSR count 205: ok 2575 # ring membership passed 205: ok 2576 # correct SSSR count 205: ok 2577 # ring membership passed 205: ok 2578 # correct SSSR count 205: ok 2579 # ring membership passed 205: ok 2580 # correct SSSR count 205: ok 2581 # ring membership passed 205: ok 2582 # correct SSSR count 205: ok 2583 # ring membership passed 205: ok 2584 # correct SSSR count 205: ok 2585 # ring membership passed 205: ok 2586 # correct SSSR count 205: ok 2587 # ring membership passed 205: ok 2588 # correct SSSR count 205: ok 2589 # ring membership passed 205: ok 2590 # correct ring bond data 205: ok 2591 # correct ring bond data 205: ok 2592 # correct ring bond data 205: ok 2593 # correct ring bond data 205: ok 2594 # correct ring bond data 205: ok 2595 # correct ring bond data 205: ok 2596 # correct ring bond data 205: ok 2597 # correct ring bond data 205: ok 2598 # correct ring bond data 205: ok 2599 # correct ring bond data 205: ok 2600 # correct ring bond data 205: ok 2601 # correct ring bond data 205: ok 2602 # correct ring bond data 205: ok 2603 # correct ring bond data 205: ok 2604 # correct ring bond data 205: ok 2605 # correct ring bond data 205: ok 2606 # correct ring bond data 205: ok 2607 # correct ring bond data 205: ok 2608 # correct ring bond data 205: ok 2609 # correct ring bond data 205: ok 2610 # correct ring bond data 205: ok 2611 # correct ring bond data 205: ok 2612 # SSSR size matches reference 205: ok 2613 # correct SSSR count 205: ok 2614 # ring membership passed 205: ok 2615 # correct SSSR count 205: ok 2616 # ring membership passed 205: ok 2617 # correct SSSR count 205: ok 2618 # ring membership passed 205: ok 2619 # correct SSSR count 205: ok 2620 # ring membership passed 205: ok 2621 # correct SSSR count 205: ok 2622 # ring membership passed 205: ok 2623 # correct SSSR count 205: ok 2624 # ring membership passed 205: ok 2625 # correct SSSR count 205: ok 2626 # ring membership passed 205: ok 2627 # correct SSSR count 205: ok 2628 # ring membership passed 205: ok 2629 # correct SSSR count 205: ok 2630 # ring membership passed 205: ok 2631 # correct SSSR count 205: ok 2632 # ring membership passed 205: ok 2633 # correct SSSR count 205: ok 2634 # ring membership passed 205: ok 2635 # correct SSSR count 205: ok 2636 # ring membership passed 205: ok 2637 # correct SSSR count 205: ok 2638 # ring membership passed 205: ok 2639 # correct SSSR count 205: ok 2640 # ring membership passed 205: ok 2641 # correct SSSR count 205: ok 2642 # ring membership passed 205: ok 2643 # correct SSSR count 205: ok 2644 # ring membership passed 205: ok 2645 # correct SSSR count 205: ok 2646 # ring membership passed 205: ok 2647 # correct SSSR count 205: ok 2648 # ring membership passed 205: ok 2649 # correct SSSR count 205: ok 2650 # ring membership passed 205: ok 2651 # correct SSSR count 205: ok 2652 # ring membership passed 205: ok 2653 # correct ring bond data 205: ok 2654 # correct ring bond data 205: ok 2655 # correct ring bond data 205: ok 2656 # correct ring bond data 205: ok 2657 # correct ring bond data 205: ok 2658 # correct ring bond data 205: ok 2659 # correct ring bond data 205: ok 2660 # correct ring bond data 205: ok 2661 # correct ring bond data 205: ok 2662 # correct ring bond data 205: ok 2663 # correct ring bond data 205: ok 2664 # correct ring bond data 205: ok 2665 # correct ring bond data 205: ok 2666 # correct ring bond data 205: ok 2667 # correct ring bond data 205: ok 2668 # correct ring bond data 205: ok 2669 # correct ring bond data 205: ok 2670 # correct ring bond data 205: ok 2671 # correct ring bond data 205: ok 2672 # correct ring bond data 205: ok 2673 # correct ring bond data 205: ok 2674 # correct ring bond data 205: ok 2675 # SSSR size matches reference 205: ok 2676 # correct SSSR count 205: ok 2677 # ring membership passed 205: ok 2678 # correct SSSR count 205: ok 2679 # ring membership passed 205: ok 2680 # correct SSSR count 205: ok 2681 # ring membership passed 205: ok 2682 # correct SSSR count 205: ok 2683 # ring membership passed 205: ok 2684 # correct SSSR count 205: ok 2685 # ring membership passed 205: ok 2686 # correct SSSR count 205: ok 2687 # ring membership passed 205: ok 2688 # correct SSSR count 205: ok 2689 # ring membership passed 205: ok 2690 # correct SSSR count 205: ok 2691 # ring membership passed 205: ok 2692 # correct SSSR count 205: ok 2693 # ring membership passed 205: ok 2694 # correct SSSR count 205: ok 2695 # ring membership passed 205: ok 2696 # correct SSSR count 205: ok 2697 # ring membership passed 205: ok 2698 # correct SSSR count 205: ok 2699 # ring membership passed 205: ok 2700 # correct SSSR count 205: ok 2701 # ring membership passed 205: ok 2702 # correct SSSR count 205: ok 2703 # ring membership passed 205: ok 2704 # correct SSSR count 205: ok 2705 # ring membership passed 205: ok 2706 # correct SSSR count 205: ok 2707 # ring membership passed 205: ok 2708 # correct SSSR count 205: ok 2709 # ring membership passed 205: ok 2710 # correct SSSR count 205: ok 2711 # ring membership passed 205: ok 2712 # correct SSSR count 205: ok 2713 # ring membership passed 205: ok 2714 # correct SSSR count 205: ok 2715 # ring membership passed 205: ok 2716 # correct ring bond data 205: ok 2717 # correct ring bond data 205: ok 2718 # correct ring bond data 205: ok 2719 # correct ring bond data 205: ok 2720 # correct ring bond data 205: ok 2721 # correct ring bond data 205: ok 2722 # correct ring bond data 205: ok 2723 # correct ring bond data 205: ok 2724 # correct ring bond data 205: ok 2725 # correct ring bond data 205: ok 2726 # correct ring bond data 205: ok 2727 # correct ring bond data 205: ok 2728 # correct ring bond data 205: ok 2729 # correct ring bond data 205: ok 2730 # correct ring bond data 205: ok 2731 # correct ring bond data 205: ok 2732 # SSSR size matches reference 205: ok 2733 # correct SSSR count 205: ok 2734 # ring membership passed 205: ok 2735 # correct SSSR count 205: ok 2736 # ring membership passed 205: ok 2737 # correct SSSR count 205: ok 2738 # ring membership passed 205: ok 2739 # correct SSSR count 205: ok 2740 # ring membership passed 205: ok 2741 # correct SSSR count 205: ok 2742 # ring membership passed 205: ok 2743 # correct SSSR count 205: ok 2744 # ring membership passed 205: ok 2745 # correct SSSR count 205: ok 2746 # ring membership passed 205: ok 2747 # correct SSSR count 205: ok 2748 # ring membership passed 205: ok 2749 # correct SSSR count 205: ok 2750 # ring membership passed 205: ok 2751 # correct SSSR count 205: ok 2752 # ring membership passed 205: ok 2753 # correct SSSR count 205: ok 2754 # ring membership passed 205: ok 2755 # correct SSSR count 205: ok 2756 # ring membership passed 205: ok 2757 # correct SSSR count 205: ok 2758 # ring membership passed 205: ok 2759 # correct SSSR count 205: ok 2760 # ring membership passed 205: ok 2761 # correct SSSR count 205: ok 2762 # ring membership passed 205: ok 2763 # correct ring bond data 205: ok 2764 # correct ring bond data 205: ok 2765 # correct ring bond data 205: ok 2766 # correct ring bond data 205: ok 2767 # correct ring bond data 205: ok 2768 # correct ring bond data 205: ok 2769 # correct ring bond data 205: ok 2770 # correct ring bond data 205: ok 2771 # correct ring bond data 205: ok 2772 # correct ring bond data 205: ok 2773 # correct ring bond data 205: ok 2774 # correct ring bond data 205: ok 2775 # correct ring bond data 205: ok 2776 # correct ring bond data 205: ok 2777 # correct ring bond data 205: ok 2778 # correct ring bond data 205: ok 2779 # correct ring bond data 205: ok 2780 # correct ring bond data 205: ok 2781 # correct ring bond data 205: ok 2782 # correct ring bond data 205: ok 2783 # SSSR size matches reference 205: ok 2784 # correct SSSR count 205: ok 2785 # ring membership passed 205: ok 2786 # correct SSSR count 205: ok 2787 # ring membership passed 205: ok 2788 # correct SSSR count 205: ok 2789 # ring membership passed 205: ok 2790 # correct SSSR count 205: ok 2791 # ring membership passed 205: ok 2792 # correct SSSR count 205: ok 2793 # ring membership passed 205: ok 2794 # correct SSSR count 205: ok 2795 # ring membership passed 205: ok 2796 # correct SSSR count 205: ok 2797 # ring membership passed 205: ok 2798 # correct SSSR count 205: ok 2799 # ring membership passed 205: ok 2800 # correct SSSR count 205: ok 2801 # ring membership passed 205: ok 2802 # correct SSSR count 205: ok 2803 # ring membership passed 205: ok 2804 # correct SSSR count 205: ok 2805 # ring membership passed 205: ok 2806 # correct SSSR count 205: ok 2807 # ring membership passed 205: ok 2808 # correct SSSR count 205: ok 2809 # ring membership passed 205: ok 2810 # correct SSSR count 205: ok 2811 # ring membership passed 205: ok 2812 # correct SSSR count 205: ok 2813 # ring membership passed 205: ok 2814 # correct SSSR count 205: ok 2815 # ring membership passed 205: ok 2816 # correct SSSR count 205: ok 2817 # ring membership passed 205: ok 2818 # correct SSSR count 205: ok 2819 # ring membership passed 205: ok 2820 # correct SSSR count 205: ok 2821 # ring membership passed 205: ok 2822 # correct SSSR count 205: ok 2823 # ring membership passed 205: ok 2824 # correct ring bond data 205: ok 2825 # correct ring bond data 205: ok 2826 # correct ring bond data 205: ok 2827 # correct ring bond data 205: ok 2828 # correct ring bond data 205: ok 2829 # correct ring bond data 205: ok 2830 # correct ring bond data 205: ok 2831 # correct ring bond data 205: ok 2832 # correct ring bond data 205: ok 2833 # correct ring bond data 205: ok 2834 # correct ring bond data 205: ok 2835 # correct ring bond data 205: ok 2836 # correct ring bond data 205: ok 2837 # correct ring bond data 205: ok 2838 # correct ring bond data 205: ok 2839 # correct ring bond data 205: ok 2840 # correct ring bond data 205: ok 2841 # correct ring bond data 205: ok 2842 # correct ring bond data 205: ok 2843 # correct ring bond data 205: ok 2844 # correct ring bond data 205: ok 2845 # correct ring bond data 205: ok 2846 # correct ring bond data 205: ok 2847 # correct ring bond data 205: ok 2848 # SSSR size matches reference 205: ok 2849 # correct SSSR count 205: ok 2850 # ring membership passed 205: ok 2851 # correct SSSR count 205: ok 2852 # ring membership passed 205: ok 2853 # correct SSSR count 205: ok 2854 # ring membership passed 205: ok 2855 # correct SSSR count 205: ok 2856 # ring membership passed 205: ok 2857 # correct SSSR count 205: ok 2858 # ring membership passed 205: ok 2859 # correct SSSR count 205: ok 2860 # ring membership passed 205: ok 2861 # correct SSSR count 205: ok 2862 # ring membership passed 205: ok 2863 # correct SSSR count 205: ok 2864 # ring membership passed 205: ok 2865 # correct SSSR count 205: ok 2866 # ring membership passed 205: ok 2867 # correct SSSR count 205: ok 2868 # ring membership passed 205: ok 2869 # correct SSSR count 205: ok 2870 # ring membership passed 205: ok 2871 # correct SSSR count 205: ok 2872 # ring membership passed 205: ok 2873 # correct SSSR count 205: ok 2874 # ring membership passed 205: ok 2875 # correct SSSR count 205: ok 2876 # ring membership passed 205: ok 2877 # correct SSSR count 205: ok 2878 # ring membership passed 205: ok 2879 # correct SSSR count 205: ok 2880 # ring membership passed 205: ok 2881 # correct SSSR count 205: ok 2882 # ring membership passed 205: ok 2883 # correct SSSR count 205: ok 2884 # ring membership passed 205: ok 2885 # correct SSSR count 205: ok 2886 # ring membership passed 205: ok 2887 # correct SSSR count 205: ok 2888 # ring membership passed 205: ok 2889 # correct SSSR count 205: ok 2890 # ring membership passed 205: ok 2891 # correct ring bond data 205: ok 2892 # correct ring bond data 205: ok 2893 # correct ring bond data 205: ok 2894 # correct ring bond data 205: ok 2895 # correct ring bond data 205: ok 2896 # correct ring bond data 205: ok 2897 # correct ring bond data 205: ok 2898 # correct ring bond data 205: ok 2899 # correct ring bond data 205: ok 2900 # correct ring bond data 205: ok 2901 # correct ring bond data 205: ok 2902 # correct ring bond data 205: ok 2903 # correct ring bond data 205: ok 2904 # correct ring bond data 205: ok 2905 # correct ring bond data 205: ok 2906 # correct ring bond data 205: ok 2907 # correct ring bond data 205: ok 2908 # correct ring bond data 205: ok 2909 # correct ring bond data 205: ok 2910 # correct ring bond data 205: ok 2911 # correct ring bond data 205: ok 2912 # correct ring bond data 205: ok 2913 # correct ring bond data 205: ok 2914 # correct ring bond data 205: ok 2915 # correct ring bond data 205: ok 2916 # correct ring bond data 205: ok 2917 # correct ring bond data 205: ok 2918 # correct ring bond data 205: ok 2919 # correct ring bond data 205: ok 2920 # correct ring bond data 205: ok 2921 # correct ring bond data 205: ok 2922 # SSSR size matches reference 205: ok 2923 # correct SSSR count 205: ok 2924 # ring membership passed 205: ok 2925 # correct SSSR count 205: ok 2926 # ring membership passed 205: ok 2927 # correct SSSR count 205: ok 2928 # ring membership passed 205: ok 2929 # correct SSSR count 205: ok 2930 # ring membership passed 205: ok 2931 # correct SSSR count 205: ok 2932 # ring membership passed 205: ok 2933 # correct SSSR count 205: ok 2934 # ring membership passed 205: ok 2935 # correct SSSR count 205: ok 2936 # ring membership passed 205: ok 2937 # correct SSSR count 205: ok 2938 # ring membership passed 205: ok 2939 # correct SSSR count 205: ok 2940 # ring membership passed 205: ok 2941 # correct SSSR count 205: ok 2942 # ring membership passed 205: ok 2943 # correct SSSR count 205: ok 2944 # ring membership passed 205: ok 2945 # correct SSSR count 205: ok 2946 # ring membership passed 205: ok 2947 # correct SSSR count 205: ok 2948 # ring membership passed 205: ok 2949 # correct SSSR count 205: ok 2950 # ring membership passed 205: ok 2951 # correct SSSR count 205: ok 2952 # ring membership passed 205: ok 2953 # correct SSSR count 205: ok 2954 # ring membership passed 205: ok 2955 # correct SSSR count 205: ok 2956 # ring membership passed 205: ok 2957 # correct SSSR count 205: ok 2958 # ring membership passed 205: ok 2959 # correct SSSR count 205: ok 2960 # ring membership passed 205: ok 2961 # correct SSSR count 205: ok 2962 # ring membership passed 205: ok 2963 # correct SSSR count 205: ok 2964 # ring membership passed 205: ok 2965 # correct SSSR count 205: ok 2966 # ring membership passed 205: ok 2967 # correct SSSR count 205: ok 2968 # ring membership passed 205: ok 2969 # correct SSSR count 205: ok 2970 # ring membership passed 205: ok 2971 # correct SSSR count 205: ok 2972 # ring membership passed 205: ok 2973 # correct SSSR count 205: ok 2974 # ring membership passed 205: ok 2975 # correct SSSR count 205: ok 2976 # ring membership passed 205: ok 2977 # correct ring bond data 205: ok 2978 # correct ring bond data 205: ok 2979 # correct ring bond data 205: ok 2980 # correct ring bond data 205: ok 2981 # correct ring bond data 205: ok 2982 # correct ring bond data 205: ok 2983 # correct ring bond data 205: ok 2984 # correct ring bond data 205: ok 2985 # correct ring bond data 205: ok 2986 # correct ring bond data 205: ok 2987 # correct ring bond data 205: ok 2988 # correct ring bond data 205: ok 2989 # correct ring bond data 205: ok 2990 # correct ring bond data 205: ok 2991 # correct ring bond data 205: ok 2992 # SSSR size matches reference 205: ok 2993 # correct SSSR count 205: ok 2994 # ring membership passed 205: ok 2995 # correct SSSR count 205: ok 2996 # ring membership passed 205: ok 2997 # correct SSSR count 205: ok 2998 # ring membership passed 205: ok 2999 # correct SSSR count 205: ok 3000 # ring membership passed 205: ok 3001 # correct SSSR count 205: ok 3002 # ring membership passed 205: ok 3003 # correct SSSR count 205: ok 3004 # ring membership passed 205: ok 3005 # correct SSSR count 205: ok 3006 # ring membership passed 205: ok 3007 # correct SSSR count 205: ok 3008 # ring membership passed 205: ok 3009 # correct SSSR count 205: ok 3010 # ring membership passed 205: ok 3011 # correct SSSR count 205: ok 3012 # ring membership passed 205: ok 3013 # correct SSSR count 205: ok 3014 # ring membership passed 205: ok 3015 # correct SSSR count 205: ok 3016 # ring membership passed 205: ok 3017 # correct SSSR count 205: ok 3018 # ring membership passed 205: ok 3019 # correct SSSR count 205: ok 3020 # ring membership passed 205: ok 3021 # correct ring bond data 205: ok 3022 # correct ring bond data 205: ok 3023 # correct ring bond data 205: ok 3024 # correct ring bond data 205: ok 3025 # correct ring bond data 205: ok 3026 # correct ring bond data 205: ok 3027 # correct ring bond data 205: ok 3028 # correct ring bond data 205: ok 3029 # correct ring bond data 205: ok 3030 # correct ring bond data 205: ok 3031 # correct ring bond data 205: ok 3032 # correct ring bond data 205: ok 3033 # correct ring bond data 205: ok 3034 # correct ring bond data 205: ok 3035 # correct ring bond data 205: ok 3036 # correct ring bond data 205: ok 3037 # correct ring bond data 205: ok 3038 # correct ring bond data 205: ok 3039 # correct ring bond data 205: ok 3040 # correct ring bond data 205: ok 3041 # SSSR size matches reference 205: ok 3042 # correct SSSR count 205: ok 3043 # ring membership passed 205: ok 3044 # correct SSSR count 205: ok 3045 # ring membership passed 205: ok 3046 # correct SSSR count 205: ok 3047 # ring membership passed 205: ok 3048 # correct SSSR count 205: ok 3049 # ring membership passed 205: ok 3050 # correct SSSR count 205: ok 3051 # ring membership passed 205: ok 3052 # correct SSSR count 205: ok 3053 # ring membership passed 205: ok 3054 # correct SSSR count 205: ok 3055 # ring membership passed 205: ok 3056 # correct SSSR count 205: ok 3057 # ring membership passed 205: ok 3058 # correct SSSR count 205: ok 3059 # ring membership passed 205: ok 3060 # correct SSSR count 205: ok 3061 # ring membership passed 205: ok 3062 # correct SSSR count 205: ok 3063 # ring membership passed 205: ok 3064 # correct SSSR count 205: ok 3065 # ring membership passed 205: ok 3066 # correct SSSR count 205: ok 3067 # ring membership passed 205: ok 3068 # correct SSSR count 205: ok 3069 # ring membership passed 205: ok 3070 # correct SSSR count 205: ok 3071 # ring membership passed 205: ok 3072 # correct SSSR count 205: ok 3073 # ring membership passed 205: ok 3074 # correct SSSR count 205: ok 3075 # ring membership passed 205: ok 3076 # correct SSSR count 205: ok 3077 # ring membership passed 205: ok 3078 # correct SSSR count 205: ok 3079 # ring membership passed 205: ok 3080 # correct ring bond data 205: ok 3081 # correct ring bond data 205: ok 3082 # correct ring bond data 205: ok 3083 # correct ring bond data 205: ok 3084 # correct ring bond data 205: ok 3085 # correct ring bond data 205: ok 3086 # correct ring bond data 205: ok 3087 # correct ring bond data 205: ok 3088 # correct ring bond data 205: ok 3089 # correct ring bond data 205: ok 3090 # correct ring bond data 205: ok 3091 # correct ring bond data 205: ok 3092 # correct ring bond data 205: ok 3093 # correct ring bond data 205: ok 3094 # correct ring bond data 205: ok 3095 # correct ring bond data 205: ok 3096 # correct ring bond data 205: ok 3097 # correct ring bond data 205: ok 3098 # correct ring bond data 205: ok 3099 # correct ring bond data 205: ok 3100 # correct ring bond data 205: ok 3101 # SSSR size matches reference 205: ok 3102 # correct SSSR count 205: ok 3103 # ring membership passed 205: ok 3104 # correct SSSR count 205: ok 3105 # ring membership passed 205: ok 3106 # correct SSSR count 205: ok 3107 # ring membership passed 205: ok 3108 # correct SSSR count 205: ok 3109 # ring membership passed 205: ok 3110 # correct SSSR count 205: ok 3111 # ring membership passed 205: ok 3112 # correct SSSR count 205: ok 3113 # ring membership passed 205: ok 3114 # correct SSSR count 205: ok 3115 # ring membership passed 205: ok 3116 # correct SSSR count 205: ok 3117 # ring membership passed 205: ok 3118 # correct SSSR count 205: ok 3119 # ring membership passed 205: ok 3120 # correct SSSR count 205: ok 3121 # ring membership passed 205: ok 3122 # correct SSSR count 205: ok 3123 # ring membership passed 205: ok 3124 # correct SSSR count 205: ok 3125 # ring membership passed 205: ok 3126 # correct SSSR count 205: ok 3127 # ring membership passed 205: ok 3128 # correct SSSR count 205: ok 3129 # ring membership passed 205: ok 3130 # correct SSSR count 205: ok 3131 # ring membership passed 205: ok 3132 # correct SSSR count 205: ok 3133 # ring membership passed 205: ok 3134 # correct SSSR count 205: ok 3135 # ring membership passed 205: ok 3136 # correct SSSR count 205: ok 3137 # ring membership passed 205: ok 3138 # correct SSSR count 205: ok 3139 # ring membership passed 205: ok 3140 # correct SSSR count 205: ok 3141 # ring membership passed 205: ok 3142 # correct ring bond data 205: ok 3143 # correct ring bond data 205: ok 3144 # correct ring bond data 205: ok 3145 # correct ring bond data 205: ok 3146 # correct ring bond data 205: ok 3147 # correct ring bond data 205: ok 3148 # correct ring bond data 205: ok 3149 # correct ring bond data 205: ok 3150 # correct ring bond data 205: ok 3151 # correct ring bond data 205: ok 3152 # correct ring bond data 205: ok 3153 # correct ring bond data 205: ok 3154 # correct ring bond data 205: ok 3155 # correct ring bond data 205: ok 3156 # correct ring bond data 205: ok 3157 # correct ring bond data 205: ok 3158 # correct ring bond data 205: ok 3159 # correct ring bond data 205: ok 3160 # correct ring bond data 205: ok 3161 # correct ring bond data 205: ok 3162 # correct ring bond data 205: ok 3163 # correct ring bond data 205: ok 3164 # SSSR size matches reference 205: ok 3165 # correct SSSR count 205: ok 3166 # ring membership passed 205: ok 3167 # correct SSSR count 205: ok 3168 # ring membership passed 205: ok 3169 # correct SSSR count 205: ok 3170 # ring membership passed 205: ok 3171 # correct SSSR count 205: ok 3172 # ring membership passed 205: ok 3173 # correct SSSR count 205: ok 3174 # ring membership passed 205: ok 3175 # correct SSSR count 205: ok 3176 # ring membership passed 205: ok 3177 # correct SSSR count 205: ok 3178 # ring membership passed 205: ok 3179 # correct SSSR count 205: ok 3180 # ring membership passed 205: ok 3181 # correct SSSR count 205: ok 3182 # ring membership passed 205: ok 3183 # correct SSSR count 205: ok 3184 # ring membership passed 205: ok 3185 # correct SSSR count 205: ok 3186 # ring membership passed 205: ok 3187 # correct SSSR count 205: ok 3188 # ring membership passed 205: ok 3189 # correct SSSR count 205: ok 3190 # ring membership passed 205: ok 3191 # correct SSSR count 205: ok 3192 # ring membership passed 205: ok 3193 # correct SSSR count 205: ok 3194 # ring membership passed 205: ok 3195 # correct SSSR count 205: ok 3196 # ring membership passed 205: ok 3197 # correct SSSR count 205: ok 3198 # ring membership passed 205: ok 3199 # correct SSSR count 205: ok 3200 # ring membership passed 205: ok 3201 # correct SSSR count 205: ok 3202 # ring membership passed 205: ok 3203 # correct SSSR count 205: ok 3204 # ring membership passed 205: ok 3205 # correct SSSR count 205: ok 3206 # ring membership passed 205: ok 3207 # correct SSSR count 205: ok 3208 # ring membership passed 205: ok 3209 # correct ring bond data 205: ok 3210 # correct ring bond data 205: ok 3211 # correct ring bond data 205: ok 3212 # correct ring bond data 205: ok 3213 # correct ring bond data 205: ok 3214 # correct ring bond data 205: ok 3215 # correct ring bond data 205: ok 3216 # correct ring bond data 205: ok 3217 # correct ring bond data 205: ok 3218 # correct ring bond data 205: ok 3219 # correct ring bond data 205: ok 3220 # correct ring bond data 205: ok 3221 # correct ring bond data 205: ok 3222 # correct ring bond data 205: ok 3223 # correct ring bond data 205: ok 3224 # correct ring bond data 205: ok 3225 # correct ring bond data 205: ok 3226 # correct ring bond data 205: ok 3227 # correct ring bond data 205: ok 3228 # correct ring bond data 205: ok 3229 # SSSR size matches reference 205: ok 3230 # correct SSSR count 205: ok 3231 # ring membership passed 205: ok 3232 # correct SSSR count 205: ok 3233 # ring membership passed 205: ok 3234 # correct SSSR count 205: ok 3235 # ring membership passed 205: ok 3236 # correct SSSR count 205: ok 3237 # ring membership passed 205: ok 3238 # correct SSSR count 205: ok 3239 # ring membership passed 205: ok 3240 # correct SSSR count 205: ok 3241 # ring membership passed 205: ok 3242 # correct SSSR count 205: ok 3243 # ring membership passed 205: ok 3244 # correct SSSR count 205: ok 3245 # ring membership passed 205: ok 3246 # correct SSSR count 205: ok 3247 # ring membership passed 205: ok 3248 # correct SSSR count 205: ok 3249 # ring membership passed 205: ok 3250 # correct SSSR count 205: ok 3251 # ring membership passed 205: ok 3252 # correct SSSR count 205: ok 3253 # ring membership passed 205: ok 3254 # correct SSSR count 205: ok 3255 # ring membership passed 205: ok 3256 # correct SSSR count 205: ok 3257 # ring membership passed 205: ok 3258 # correct SSSR count 205: ok 3259 # ring membership passed 205: ok 3260 # correct SSSR count 205: ok 3261 # ring membership passed 205: ok 3262 # correct SSSR count 205: ok 3263 # ring membership passed 205: ok 3264 # correct SSSR count 205: ok 3265 # ring membership passed 205: ok 3266 # correct SSSR count 205: ok 3267 # ring membership passed 205: ok 3268 # correct ring bond data 205: ok 3269 # correct ring bond data 205: ok 3270 # correct ring bond data 205: ok 3271 # correct ring bond data 205: ok 3272 # correct ring bond data 205: ok 3273 # correct ring bond data 205: ok 3274 # correct ring bond data 205: ok 3275 # correct ring bond data 205: ok 3276 # correct ring bond data 205: ok 3277 # correct ring bond data 205: ok 3278 # correct ring bond data 205: ok 3279 # correct ring bond data 205: ok 3280 # correct ring bond data 205: ok 3281 # correct ring bond data 205: ok 3282 # correct ring bond data 205: ok 3283 # correct ring bond data 205: ok 3284 # correct ring bond data 205: ok 3285 # correct ring bond data 205: ok 3286 # correct ring bond data 205: ok 3287 # correct ring bond data 205: ok 3288 # correct ring bond data 205: ok 3289 # correct ring bond data 205: ok 3290 # SSSR size matches reference 205: ok 3291 # correct SSSR count 205: ok 3292 # ring membership passed 205: ok 3293 # correct SSSR count 205: ok 3294 # ring membership passed 205: ok 3295 # correct SSSR count 205: ok 3296 # ring membership passed 205: ok 3297 # correct SSSR count 205: ok 3298 # ring membership passed 205: ok 3299 # correct SSSR count 205: ok 3300 # ring membership passed 205: ok 3301 # correct SSSR count 205: ok 3302 # ring membership passed 205: ok 3303 # correct SSSR count 205: ok 3304 # ring membership passed 205: ok 3305 # correct SSSR count 205: ok 3306 # ring membership passed 205: ok 3307 # correct SSSR count 205: ok 3308 # ring membership passed 205: ok 3309 # correct SSSR count 205: ok 3310 # ring membership passed 205: ok 3311 # correct SSSR count 205: ok 3312 # ring membership passed 205: ok 3313 # correct SSSR count 205: ok 3314 # ring membership passed 205: ok 3315 # correct SSSR count 205: ok 3316 # ring membership passed 205: ok 3317 # correct SSSR count 205: ok 3318 # ring membership passed 205: ok 3319 # correct SSSR count 205: ok 3320 # ring membership passed 205: ok 3321 # correct SSSR count 205: ok 3322 # ring membership passed 205: ok 3323 # correct SSSR count 205: ok 3324 # ring membership passed 205: ok 3325 # correct SSSR count 205: ok 3326 # ring membership passed 205: ok 3327 # correct SSSR count 205: ok 3328 # ring membership passed 205: ok 3329 # correct SSSR count 205: ok 3330 # ring membership passed 205: ok 3331 # correct SSSR count 205: ok 3332 # ring membership passed 205: ok 3333 # correct ring bond data 205: ok 3334 # correct ring bond data 205: ok 3335 # correct ring bond data 205: ok 3336 # correct ring bond data 205: ok 3337 # correct ring bond data 205: ok 3338 # correct ring bond data 205: ok 3339 # correct ring bond data 205: ok 3340 # correct ring bond data 205: ok 3341 # correct ring bond data 205: ok 3342 # correct ring bond data 205: ok 3343 # correct ring bond data 205: ok 3344 # correct ring bond data 205: ok 3345 # correct ring bond data 205: ok 3346 # correct ring bond data 205: ok 3347 # correct ring bond data 205: ok 3348 # correct ring bond data 205: ok 3349 # correct ring bond data 205: ok 3350 # correct ring bond data 205: ok 3351 # correct ring bond data 205: ok 3352 # correct ring bond data 205: ok 3353 # correct ring bond data 205: ok 3354 # SSSR size matches reference 205: ok 3355 # correct SSSR count 205: ok 3356 # ring membership passed 205: ok 3357 # correct SSSR count 205: ok 3358 # ring membership passed 205: ok 3359 # correct SSSR count 205: ok 3360 # ring membership passed 205: ok 3361 # correct SSSR count 205: ok 3362 # ring membership passed 205: ok 3363 # correct SSSR count 205: ok 3364 # ring membership passed 205: ok 3365 # correct SSSR count 205: ok 3366 # ring membership passed 205: ok 3367 # correct SSSR count 205: ok 3368 # ring membership passed 205: ok 3369 # correct SSSR count 205: ok 3370 # ring membership passed 205: ok 3371 # correct SSSR count 205: ok 3372 # ring membership passed 205: ok 3373 # correct SSSR count 205: ok 3374 # ring membership passed 205: ok 3375 # correct SSSR count 205: ok 3376 # ring membership passed 205: ok 3377 # correct SSSR count 205: ok 3378 # ring membership passed 205: ok 3379 # correct SSSR count 205: ok 3380 # ring membership passed 205: ok 3381 # correct SSSR count 205: ok 3382 # ring membership passed 205: ok 3383 # correct SSSR count 205: ok 3384 # ring membership passed 205: ok 3385 # correct SSSR count 205: ok 3386 # ring membership passed 205: ok 3387 # correct SSSR count 205: ok 3388 # ring membership passed 205: ok 3389 # correct SSSR count 205: ok 3390 # ring membership passed 205: ok 3391 # correct SSSR count 205: ok 3392 # ring membership passed 205: ok 3393 # correct SSSR count 205: ok 3394 # ring membership passed 205: ok 3395 # correct ring bond data 205: ok 3396 # correct ring bond data 205: ok 3397 # correct ring bond data 205: ok 3398 # correct ring bond data 205: ok 3399 # correct ring bond data 205: ok 3400 # correct ring bond data 205: ok 3401 # correct ring bond data 205: ok 3402 # correct ring bond data 205: ok 3403 # correct ring bond data 205: ok 3404 # correct ring bond data 205: ok 3405 # correct ring bond data 205: ok 3406 # correct ring bond data 205: ok 3407 # correct ring bond data 205: ok 3408 # correct ring bond data 205: ok 3409 # correct ring bond data 205: ok 3410 # correct ring bond data 205: ok 3411 # correct ring bond data 205: ok 3412 # correct ring bond data 205: ok 3413 # correct ring bond data 205: ok 3414 # correct ring bond data 205: ok 3415 # SSSR size matches reference 205: ok 3416 # correct SSSR count 205: ok 3417 # ring membership passed 205: ok 3418 # correct SSSR count 205: ok 3419 # ring membership passed 205: ok 3420 # correct SSSR count 205: ok 3421 # ring membership passed 205: ok 3422 # correct SSSR count 205: ok 3423 # ring membership passed 205: ok 3424 # correct SSSR count 205: ok 3425 # ring membership passed 205: ok 3426 # correct SSSR count 205: ok 3427 # ring membership passed 205: ok 3428 # correct SSSR count 205: ok 3429 # ring membership passed 205: ok 3430 # correct SSSR count 205: ok 3431 # ring membership passed 205: ok 3432 # correct SSSR count 205: ok 3433 # ring membership passed 205: ok 3434 # correct SSSR count 205: ok 3435 # ring membership passed 205: ok 3436 # correct SSSR count 205: ok 3437 # ring membership passed 205: ok 3438 # correct SSSR count 205: ok 3439 # ring membership passed 205: ok 3440 # correct SSSR count 205: ok 3441 # ring membership passed 205: ok 3442 # correct SSSR count 205: ok 3443 # ring membership passed 205: ok 3444 # correct SSSR count 205: ok 3445 # ring membership passed 205: ok 3446 # correct SSSR count 205: ok 3447 # ring membership passed 205: ok 3448 # correct SSSR count 205: ok 3449 # ring membership passed 205: ok 3450 # correct SSSR count 205: ok 3451 # ring membership passed 205: ok 3452 # correct SSSR count 205: ok 3453 # ring membership passed 205: ok 3454 # correct SSSR count 205: ok 3455 # ring membership passed 205: ok 3456 # correct ring bond data 205: ok 3457 # correct ring bond data 205: ok 3458 # correct ring bond data 205: ok 3459 # correct ring bond data 205: ok 3460 # correct ring bond data 205: ok 3461 # correct ring bond data 205: ok 3462 # correct ring bond data 205: ok 3463 # correct ring bond data 205: ok 3464 # correct ring bond data 205: ok 3465 # correct ring bond data 205: ok 3466 # correct ring bond data 205: ok 3467 # correct ring bond data 205: ok 3468 # correct ring bond data 205: ok 3469 # correct ring bond data 205: ok 3470 # correct ring bond data 205: ok 3471 # correct ring bond data 205: ok 3472 # correct ring bond data 205: ok 3473 # correct ring bond data 205: ok 3474 # correct ring bond data 205: ok 3475 # correct ring bond data 205: ok 3476 # correct ring bond data 205: ok 3477 # correct ring bond data 205: ok 3478 # SSSR size matches reference 205: ok 3479 # correct SSSR count 205: ok 3480 # ring membership passed 205: ok 3481 # correct SSSR count 205: ok 3482 # ring membership passed 205: ok 3483 # correct SSSR count 205: ok 3484 # ring membership passed 205: ok 3485 # correct SSSR count 205: ok 3486 # ring membership passed 205: ok 3487 # correct SSSR count 205: ok 3488 # ring membership passed 205: ok 3489 # correct SSSR count 205: ok 3490 # ring membership passed 205: ok 3491 # correct SSSR count 205: ok 3492 # ring membership passed 205: ok 3493 # correct SSSR count 205: ok 3494 # ring membership passed 205: ok 3495 # correct SSSR count 205: ok 3496 # ring membership passed 205: ok 3497 # correct SSSR count 205: ok 3498 # ring membership passed 205: ok 3499 # correct SSSR count 205: ok 3500 # ring membership passed 205: ok 3501 # correct SSSR count 205: ok 3502 # ring membership passed 205: ok 3503 # correct SSSR count 205: ok 3504 # ring membership passed 205: ok 3505 # correct SSSR count 205: ok 3506 # ring membership passed 205: ok 3507 # correct SSSR count 205: ok 3508 # ring membership passed 205: ok 3509 # correct SSSR count 205: ok 3510 # ring membership passed 205: ok 3511 # correct SSSR count 205: ok 3512 # ring membership passed 205: ok 3513 # correct SSSR count 205: ok 3514 # ring membership passed 205: ok 3515 # correct SSSR count 205: ok 3516 # ring membership passed 205: ok 3517 # correct SSSR count 205: ok 3518 # ring membership passed 205: ok 3519 # correct SSSR count 205: ok 3520 # ring membership passed 205: ok 3521 # correct ring bond data 205: ok 3522 # correct ring bond data 205: ok 3523 # correct ring bond data 205: ok 3524 # correct ring bond data 205: ok 3525 # correct ring bond data 205: ok 3526 # correct ring bond data 205: ok 3527 # correct ring bond data 205: ok 3528 # correct ring bond data 205: ok 3529 # correct ring bond data 205: ok 3530 # correct ring bond data 205: ok 3531 # correct ring bond data 205: ok 3532 # correct ring bond data 205: ok 3533 # correct ring bond data 205: ok 3534 # correct ring bond data 205: ok 3535 # correct ring bond data 205: ok 3536 # correct ring bond data 205: ok 3537 # correct ring bond data 205: ok 3538 # correct ring bond data 205: ok 3539 # correct ring bond data 205: ok 3540 # correct ring bond data 205: ok 3541 # correct ring bond data 205: ok 3542 # correct ring bond data 205: ok 3543 # correct ring bond data 205: ok 3544 # correct ring bond data 205: ok 3545 # correct ring bond data 205: ok 3546 # correct ring bond data 205: ok 3547 # correct ring bond data 205: ok 3548 # SSSR size matches reference 205: ok 3549 # correct SSSR count 205: ok 3550 # ring membership passed 205: ok 3551 # correct SSSR count 205: ok 3552 # ring membership passed 205: ok 3553 # correct SSSR count 205: ok 3554 # ring membership passed 205: ok 3555 # correct SSSR count 205: ok 3556 # ring membership passed 205: ok 3557 # correct SSSR count 205: ok 3558 # ring membership passed 205: ok 3559 # correct SSSR count 205: ok 3560 # ring membership passed 205: ok 3561 # correct SSSR count 205: ok 3562 # ring membership passed 205: ok 3563 # correct SSSR count 205: ok 3564 # ring membership passed 205: ok 3565 # correct SSSR count 205: ok 3566 # ring membership passed 205: ok 3567 # correct SSSR count 205: ok 3568 # ring membership passed 205: ok 3569 # correct SSSR count 205: ok 3570 # ring membership passed 205: ok 3571 # correct SSSR count 205: ok 3572 # ring membership passed 205: ok 3573 # correct SSSR count 205: ok 3574 # ring membership passed 205: ok 3575 # correct SSSR count 205: ok 3576 # ring membership passed 205: ok 3577 # correct SSSR count 205: ok 3578 # ring membership passed 205: ok 3579 # correct SSSR count 205: ok 3580 # ring membership passed 205: ok 3581 # correct SSSR count 205: ok 3582 # ring membership passed 205: ok 3583 # correct SSSR count 205: ok 3584 # ring membership passed 205: ok 3585 # correct SSSR count 205: ok 3586 # ring membership passed 205: ok 3587 # correct SSSR count 205: ok 3588 # ring membership passed 205: ok 3589 # correct SSSR count 205: ok 3590 # ring membership passed 205: ok 3591 # correct SSSR count 205: ok 3592 # ring membership passed 205: ok 3593 # correct SSSR count 205: ok 3594 # ring membership passed 205: ok 3595 # correct SSSR count 205: ok 3596 # ring membership passed 205: ok 3597 # correct SSSR count 205: ok 3598 # ring membership passed 205: ok 3599 # correct ring bond data 205: ok 3600 # correct ring bond data 205: ok 3601 # correct ring bond data 205: ok 3602 # correct ring bond data 205: ok 3603 # correct ring bond data 205: ok 3604 # correct ring bond data 205: ok 3605 # correct ring bond data 205: ok 3606 # correct ring bond data 205: ok 3607 # correct ring bond data 205: ok 3608 # correct ring bond data 205: ok 3609 # correct ring bond data 205: ok 3610 # correct ring bond data 205: ok 3611 # correct ring bond data 205: ok 3612 # correct ring bond data 205: ok 3613 # SSSR size matches reference 205: ok 3614 # correct SSSR count 205: ok 3615 # ring membership passed 205: ok 3616 # correct SSSR count 205: ok 3617 # ring membership passed 205: ok 3618 # correct SSSR count 205: ok 3619 # ring membership passed 205: ok 3620 # correct SSSR count 205: ok 3621 # ring membership passed 205: ok 3622 # correct SSSR count 205: ok 3623 # ring membership passed 205: ok 3624 # correct SSSR count 205: ok 3625 # ring membership passed 205: ok 3626 # correct SSSR count 205: ok 3627 # ring membership passed 205: ok 3628 # correct SSSR count 205: ok 3629 # ring membership passed 205: ok 3630 # correct SSSR count 205: ok 3631 # ring membership passed 205: ok 3632 # correct SSSR count 205: ok 3633 # ring membership passed 205: ok 3634 # correct SSSR count 205: ok 3635 # ring membership passed 205: ok 3636 # correct SSSR count 205: ok 3637 # ring membership passed 205: ok 3638 # correct SSSR count 205: ok 3639 # ring membership passed 205: ok 3640 # correct SSSR count 205: ok 3641 # ring membership passed 205: ok 3642 # correct ring bond data 205: ok 3643 # correct ring bond data 205: ok 3644 # correct ring bond data 205: ok 3645 # correct ring bond data 205: ok 3646 # correct ring bond data 205: ok 3647 # correct ring bond data 205: ok 3648 # correct ring bond data 205: ok 3649 # correct ring bond data 205: ok 3650 # correct ring bond data 205: ok 3651 # correct ring bond data 205: ok 3652 # correct ring bond data 205: ok 3653 # correct ring bond data 205: ok 3654 # correct ring bond data 205: ok 3655 # correct ring bond data 205: ok 3656 # correct ring bond data 205: ok 3657 # correct ring bond data 205: ok 3658 # correct ring bond data 205: ok 3659 # correct ring bond data 205: ok 3660 # correct ring bond data 205: ok 3661 # correct ring bond data 205: ok 3662 # correct ring bond data 205: ok 3663 # correct ring bond data 205: ok 3664 # SSSR size matches reference 205: ok 3665 # correct SSSR count 205: ok 3666 # ring membership passed 205: ok 3667 # correct SSSR count 205: ok 3668 # ring membership passed 205: ok 3669 # correct SSSR count 205: ok 3670 # ring membership passed 205: ok 3671 # correct SSSR count 205: ok 3672 # ring membership passed 205: ok 3673 # correct SSSR count 205: ok 3674 # ring membership passed 205: ok 3675 # correct SSSR count 205: ok 3676 # ring membership passed 205: ok 3677 # correct SSSR count 205: ok 3678 # ring membership passed 205: ok 3679 # correct SSSR count 205: ok 3680 # ring membership passed 205: ok 3681 # correct SSSR count 205: ok 3682 # ring membership passed 205: ok 3683 # correct SSSR count 205: ok 3684 # ring membership passed 205: ok 3685 # correct SSSR count 205: ok 3686 # ring membership passed 205: ok 3687 # correct SSSR count 205: ok 3688 # ring membership passed 205: ok 3689 # correct SSSR count 205: ok 3690 # ring membership passed 205: ok 3691 # correct SSSR count 205: ok 3692 # ring membership passed 205: ok 3693 # correct SSSR count 205: ok 3694 # ring membership passed 205: ok 3695 # correct SSSR count 205: ok 3696 # ring membership passed 205: ok 3697 # correct SSSR count 205: ok 3698 # ring membership passed 205: ok 3699 # correct SSSR count 205: ok 3700 # ring membership passed 205: ok 3701 # correct SSSR count 205: ok 3702 # ring membership passed 205: ok 3703 # correct SSSR count 205: ok 3704 # ring membership passed 205: ok 3705 # correct SSSR count 205: ok 3706 # ring membership passed 205: ok 3707 # correct SSSR count 205: ok 3708 # ring membership passed 205: ok 3709 # correct ring bond data 205: ok 3710 # correct ring bond data 205: ok 3711 # correct ring bond data 205: ok 3712 # correct ring bond data 205: ok 3713 # correct ring bond data 205: ok 3714 # correct ring bond data 205: ok 3715 # correct ring bond data 205: ok 3716 # correct ring bond data 205: ok 3717 # correct ring bond data 205: ok 3718 # correct ring bond data 205: ok 3719 # correct ring bond data 205: ok 3720 # correct ring bond data 205: ok 3721 # correct ring bond data 205: ok 3722 # SSSR size matches reference 205: ok 3723 # correct SSSR count 205: ok 3724 # ring membership passed 205: ok 3725 # correct SSSR count 205: ok 3726 # ring membership passed 205: ok 3727 # correct SSSR count 205: ok 3728 # ring membership passed 205: ok 3729 # correct SSSR count 205: ok 3730 # ring membership passed 205: ok 3731 # correct SSSR count 205: ok 3732 # ring membership passed 205: ok 3733 # correct SSSR count 205: ok 3734 # ring membership passed 205: ok 3735 # correct SSSR count 205: ok 3736 # ring membership passed 205: ok 3737 # correct SSSR count 205: ok 3738 # ring membership passed 205: ok 3739 # correct SSSR count 205: ok 3740 # ring membership passed 205: ok 3741 # correct SSSR count 205: ok 3742 # ring membership passed 205: ok 3743 # correct SSSR count 205: ok 3744 # ring membership passed 205: ok 3745 # correct SSSR count 205: ok 3746 # ring membership passed 205: ok 3747 # correct SSSR count 205: ok 3748 # ring membership passed 205: ok 3749 # correct SSSR count 205: ok 3750 # ring membership passed 205: ok 3751 # correct ring bond data 205: ok 3752 # correct ring bond data 205: ok 3753 # correct ring bond data 205: ok 3754 # correct ring bond data 205: ok 3755 # correct ring bond data 205: ok 3756 # correct ring bond data 205: ok 3757 # correct ring bond data 205: ok 3758 # correct ring bond data 205: ok 3759 # correct ring bond data 205: ok 3760 # correct ring bond data 205: ok 3761 # correct ring bond data 205: ok 3762 # correct ring bond data 205: ok 3763 # correct ring bond data 205: ok 3764 # correct ring bond data 205: ok 3765 # correct ring bond data 205: ok 3766 # correct ring bond data 205: ok 3767 # correct ring bond data 205: ok 3768 # correct ring bond data 205: ok 3769 # correct ring bond data 205: ok 3770 # correct ring bond data 205: ok 3771 # correct ring bond data 205: ok 3772 # correct ring bond data 205: ok 3773 # correct ring bond data 205: ok 3774 # correct ring bond data 205: ok 3775 # correct ring bond data 205: ok 3776 # correct ring bond data 205: ok 3777 # correct ring bond data 205: ok 3778 # correct ring bond data 205: ok 3779 # correct ring bond data 205: ok 3780 # correct ring bond data 205: ok 3781 # correct ring bond data 205: ok 3782 # SSSR size matches reference 205: ok 3783 # correct SSSR count 205: ok 3784 # ring membership passed 205: ok 3785 # correct SSSR count 205: ok 3786 # ring membership passed 205: ok 3787 # correct SSSR count 205: ok 3788 # ring membership passed 205: ok 3789 # correct SSSR count 205: ok 3790 # ring membership passed 205: ok 3791 # correct SSSR count 205: ok 3792 # ring membership passed 205: ok 3793 # correct SSSR count 205: ok 3794 # ring membership passed 205: ok 3795 # correct SSSR count 205: ok 3796 # ring membership passed 205: ok 3797 # correct SSSR count 205: ok 3798 # ring membership passed 205: ok 3799 # correct SSSR count 205: ok 3800 # ring membership passed 205: ok 3801 # correct SSSR count 205: ok 3802 # ring membership passed 205: ok 3803 # correct SSSR count 205: ok 3804 # ring membership passed 205: ok 3805 # correct SSSR count 205: ok 3806 # ring membership passed 205: ok 3807 # correct SSSR count 205: ok 3808 # ring membership passed 205: ok 3809 # correct SSSR count 205: ok 3810 # ring membership passed 205: ok 3811 # correct SSSR count 205: ok 3812 # ring membership passed 205: ok 3813 # correct SSSR count 205: ok 3814 # ring membership passed 205: ok 3815 # correct SSSR count 205: ok 3816 # ring membership passed 205: ok 3817 # correct SSSR count 205: ok 3818 # ring membership passed 205: ok 3819 # correct SSSR count 205: ok 3820 # ring membership passed 205: ok 3821 # correct SSSR count 205: ok 3822 # ring membership passed 205: ok 3823 # correct SSSR count 205: ok 3824 # ring membership passed 205: ok 3825 # correct SSSR count 205: ok 3826 # ring membership passed 205: ok 3827 # correct SSSR count 205: ok 3828 # ring membership passed 205: ok 3829 # correct SSSR count 205: ok 3830 # ring membership passed 205: ok 3831 # correct SSSR count 205: ok 3832 # ring membership passed 205: ok 3833 # correct SSSR count 205: ok 3834 # ring membership passed 205: ok 3835 # correct SSSR count 205: ok 3836 # ring membership passed 205: ok 3837 # correct SSSR count 205: ok 3838 # ring membership passed 205: ok 3839 # correct ring bond data 205: ok 3840 # correct ring bond data 205: ok 3841 # correct ring bond data 205: ok 3842 # correct ring bond data 205: ok 3843 # correct ring bond data 205: ok 3844 # correct ring bond data 205: ok 3845 # correct ring bond data 205: ok 3846 # correct ring bond data 205: ok 3847 # correct ring bond data 205: ok 3848 # correct ring bond data 205: ok 3849 # correct ring bond data 205: ok 3850 # correct ring bond data 205: ok 3851 # correct ring bond data 205: ok 3852 # correct ring bond data 205: ok 3853 # correct ring bond data 205: ok 3854 # correct ring bond data 205: ok 3855 # correct ring bond data 205: ok 3856 # correct ring bond data 205: ok 3857 # correct ring bond data 205: ok 3858 # correct ring bond data 205: ok 3859 # correct ring bond data 205: ok 3860 # correct ring bond data 205: ok 3861 # correct ring bond data 205: ok 3862 # correct ring bond data 205: ok 3863 # SSSR size matches reference 205: ok 3864 # correct SSSR count 205: ok 3865 # ring membership passed 205: ok 3866 # correct SSSR count 205: ok 3867 # ring membership passed 205: ok 3868 # correct SSSR count 205: ok 3869 # ring membership passed 205: ok 3870 # correct SSSR count 205: ok 3871 # ring membership passed 205: ok 3872 # correct SSSR count 205: ok 3873 # ring membership passed 205: ok 3874 # correct SSSR count 205: ok 3875 # ring membership passed 205: ok 3876 # correct SSSR count 205: ok 3877 # ring membership passed 205: ok 3878 # correct SSSR count 205: ok 3879 # ring membership passed 205: ok 3880 # correct SSSR count 205: ok 3881 # ring membership passed 205: ok 3882 # correct SSSR count 205: ok 3883 # ring membership passed 205: ok 3884 # correct SSSR count 205: ok 3885 # ring membership passed 205: ok 3886 # correct SSSR count 205: ok 3887 # ring membership passed 205: ok 3888 # correct SSSR count 205: ok 3889 # ring membership passed 205: ok 3890 # correct SSSR count 205: ok 3891 # ring membership passed 205: ok 3892 # correct SSSR count 205: ok 3893 # ring membership passed 205: ok 3894 # correct SSSR count 205: ok 3895 # ring membership passed 205: ok 3896 # correct SSSR count 205: ok 3897 # ring membership passed 205: ok 3898 # correct SSSR count 205: ok 3899 # ring membership passed 205: ok 3900 # correct SSSR count 205: ok 3901 # ring membership passed 205: ok 3902 # correct SSSR count 205: ok 3903 # ring membership passed 205: ok 3904 # correct SSSR count 205: ok 3905 # ring membership passed 205: ok 3906 # correct SSSR count 205: ok 3907 # ring membership passed 205: ok 3908 # correct ring bond data 205: ok 3909 # correct ring bond data 205: ok 3910 # correct ring bond data 205: ok 3911 # correct ring bond data 205: ok 3912 # correct ring bond data 205: ok 3913 # correct ring bond data 205: ok 3914 # correct ring bond data 205: ok 3915 # correct ring bond data 205: ok 3916 # correct ring bond data 205: ok 3917 # correct ring bond data 205: ok 3918 # correct ring bond data 205: ok 3919 # correct ring bond data 205: ok 3920 # correct ring bond data 205: ok 3921 # correct ring bond data 205: ok 3922 # correct ring bond data 205: ok 3923 # correct ring bond data 205: ok 3924 # correct ring bond data 205: ok 3925 # correct ring bond data 205: ok 3926 # correct ring bond data 205: ok 3927 # correct ring bond data 205: ok 3928 # correct ring bond data 205: ok 3929 # correct ring bond data 205: ok 3930 # correct ring bond data 205: ok 3931 # SSSR size matches reference 205: ok 3932 # correct SSSR count 205: ok 3933 # ring membership passed 205: ok 3934 # correct SSSR count 205: ok 3935 # ring membership passed 205: ok 3936 # correct SSSR count 205: ok 3937 # ring membership passed 205: ok 3938 # correct SSSR count 205: ok 3939 # ring membership passed 205: ok 3940 # correct SSSR count 205: ok 3941 # ring membership passed 205: ok 3942 # correct SSSR count 205: ok 3943 # ring membership passed 205: ok 3944 # correct SSSR count 205: ok 3945 # ring membership passed 205: ok 3946 # correct SSSR count 205: ok 3947 # ring membership passed 205: ok 3948 # correct SSSR count 205: ok 3949 # ring membership passed 205: ok 3950 # correct SSSR count 205: ok 3951 # ring membership passed 205: ok 3952 # correct SSSR count 205: ok 3953 # ring membership passed 205: ok 3954 # correct SSSR count 205: ok 3955 # ring membership passed 205: ok 3956 # correct SSSR count 205: ok 3957 # ring membership passed 205: ok 3958 # correct SSSR count 205: ok 3959 # ring membership passed 205: ok 3960 # correct SSSR count 205: ok 3961 # ring membership passed 205: ok 3962 # correct SSSR count 205: ok 3963 # ring membership passed 205: ok 3964 # correct SSSR count 205: ok 3965 # ring membership passed 205: ok 3966 # correct SSSR count 205: ok 3967 # ring membership passed 205: ok 3968 # correct SSSR count 205: ok 3969 # ring membership passed 205: ok 3970 # correct SSSR count 205: ok 3971 # ring membership passed 205: ok 3972 # correct SSSR count 205: ok 3973 # ring membership passed 205: ok 3974 # correct ring bond data 205: ok 3975 # correct ring bond data 205: ok 3976 # correct ring bond data 205: ok 3977 # correct ring bond data 205: ok 3978 # correct ring bond data 205: ok 3979 # correct ring bond data 205: ok 3980 # correct ring bond data 205: ok 3981 # correct ring bond data 205: ok 3982 # correct ring bond data 205: ok 3983 # correct ring bond data 205: ok 3984 # correct ring bond data 205: ok 3985 # correct ring bond data 205: ok 3986 # correct ring bond data 205: ok 3987 # SSSR size matches reference 205: ok 3988 # correct SSSR count 205: ok 3989 # ring membership passed 205: ok 3990 # correct SSSR count 205: ok 3991 # ring membership passed 205: ok 3992 # correct SSSR count 205: ok 3993 # ring membership passed 205: ok 3994 # correct SSSR count 205: ok 3995 # ring membership passed 205: ok 3996 # correct SSSR count 205: ok 3997 # ring membership passed 205: ok 3998 # correct SSSR count 205: ok 3999 # ring membership passed 205: ok 4000 # correct SSSR count 205: ok 4001 # ring membership passed 205: ok 4002 # correct SSSR count 205: ok 4003 # ring membership passed 205: ok 4004 # correct SSSR count 205: ok 4005 # ring membership passed 205: ok 4006 # correct SSSR count 205: ok 4007 # ring membership passed 205: ok 4008 # correct SSSR count 205: ok 4009 # ring membership passed 205: ok 4010 # correct SSSR count 205: ok 4011 # ring membership passed 205: ok 4012 # correct SSSR count 205: ok 4013 # ring membership passed 205: ok 4014 # correct ring bond data 205: ok 4015 # correct ring bond data 205: ok 4016 # correct ring bond data 205: ok 4017 # correct ring bond data 205: ok 4018 # correct ring bond data 205: ok 4019 # correct ring bond data 205: ok 4020 # correct ring bond data 205: ok 4021 # correct ring bond data 205: ok 4022 # correct ring bond data 205: ok 4023 # correct ring bond data 205: ok 4024 # correct ring bond data 205: ok 4025 # correct ring bond data 205: ok 4026 # correct ring bond data 205: ok 4027 # correct ring bond data 205: ok 4028 # correct ring bond data 205: ok 4029 # correct ring bond data 205: ok 4030 # correct ring bond data 205: ok 4031 # correct ring bond data 205: ok 4032 # correct ring bond data 205: ok 4033 # correct ring bond data 205: ok 4034 # correct ring bond data 205: ok 4035 # correct ring bond data 205: ok 4036 # correct ring bond data 205: ok 4037 # SSSR size matches reference 205: ok 4038 # correct SSSR count 205: ok 4039 # ring membership passed 205: ok 4040 # correct SSSR count 205: ok 4041 # ring membership passed 205: ok 4042 # correct SSSR count 205: ok 4043 # ring membership passed 205: ok 4044 # correct SSSR count 205: ok 4045 # ring membership passed 205: ok 4046 # correct SSSR count 205: ok 4047 # ring membership passed 205: ok 4048 # correct SSSR count 205: ok 4049 # ring membership passed 205: ok 4050 # correct SSSR count 205: ok 4051 # ring membership passed 205: ok 4052 # correct SSSR count 205: ok 4053 # ring membership passed 205: ok 4054 # correct SSSR count 205: ok 4055 # ring membership passed 205: ok 4056 # correct SSSR count 205: ok 4057 # ring membership passed 205: ok 4058 # correct SSSR count 205: ok 4059 # ring membership passed 205: ok 4060 # correct SSSR count 205: ok 4061 # ring membership passed 205: ok 4062 # correct SSSR count 205: ok 4063 # ring membership passed 205: ok 4064 # correct SSSR count 205: ok 4065 # ring membership passed 205: ok 4066 # correct SSSR count 205: ok 4067 # ring membership passed 205: ok 4068 # correct SSSR count 205: ok 4069 # ring membership passed 205: ok 4070 # correct SSSR count 205: ok 4071 # ring membership passed 205: ok 4072 # correct SSSR count 205: ok 4073 # ring membership passed 205: ok 4074 # correct SSSR count 205: ok 4075 # ring membership passed 205: ok 4076 # correct SSSR count 205: ok 4077 # ring membership passed 205: ok 4078 # correct SSSR count 205: ok 4079 # ring membership passed 205: ok 4080 # correct ring bond data 205: ok 4081 # correct ring bond data 205: ok 4082 # correct ring bond data 205: ok 4083 # correct ring bond data 205: ok 4084 # correct ring bond data 205: ok 4085 # correct ring bond data 205: ok 4086 # correct ring bond data 205: ok 4087 # correct ring bond data 205: ok 4088 # correct ring bond data 205: ok 4089 # correct ring bond data 205: ok 4090 # correct ring bond data 205: ok 4091 # correct ring bond data 205: ok 4092 # correct ring bond data 205: ok 4093 # correct ring bond data 205: ok 4094 # correct ring bond data 205: ok 4095 # correct ring bond data 205: ok 4096 # correct ring bond data 205: ok 4097 # SSSR size matches reference 205: ok 4098 # correct SSSR count 205: ok 4099 # ring membership passed 205: ok 4100 # correct SSSR count 205: ok 4101 # ring membership passed 205: ok 4102 # correct SSSR count 205: ok 4103 # ring membership passed 205: ok 4104 # correct SSSR count 205: ok 4105 # ring membership passed 205: ok 4106 # correct SSSR count 205: ok 4107 # ring membership passed 205: ok 4108 # correct SSSR count 205: ok 4109 # ring membership passed 205: ok 4110 # correct SSSR count 205: ok 4111 # ring membership passed 205: ok 4112 # correct SSSR count 205: ok 4113 # ring membership passed 205: ok 4114 # correct SSSR count 205: ok 4115 # ring membership passed 205: ok 4116 # correct SSSR count 205: ok 4117 # ring membership passed 205: ok 4118 # correct SSSR count 205: ok 4119 # ring membership passed 205: ok 4120 # correct SSSR count 205: ok 4121 # ring membership passed 205: ok 4122 # correct SSSR count 205: ok 4123 # ring membership passed 205: ok 4124 # correct SSSR count 205: ok 4125 # ring membership passed 205: ok 4126 # correct SSSR count 205: ok 4127 # ring membership passed 205: ok 4128 # correct SSSR count 205: ok 4129 # ring membership passed 205: ok 4130 # correct ring bond data 205: ok 4131 # correct ring bond data 205: ok 4132 # correct ring bond data 205: ok 4133 # correct ring bond data 205: ok 4134 # correct ring bond data 205: ok 4135 # correct ring bond data 205: ok 4136 # correct ring bond data 205: ok 4137 # correct ring bond data 205: ok 4138 # correct ring bond data 205: ok 4139 # correct ring bond data 205: ok 4140 # correct ring bond data 205: ok 4141 # correct ring bond data 205: ok 4142 # correct ring bond data 205: ok 4143 # correct ring bond data 205: ok 4144 # correct ring bond data 205: ok 4145 # correct ring bond data 205: ok 4146 # correct ring bond data 205: ok 4147 # correct ring bond data 205: ok 4148 # correct ring bond data 205: ok 4149 # correct ring bond data 205: ok 4150 # correct ring bond data 205: ok 4151 # correct ring bond data 205: ok 4152 # correct ring bond data 205: ok 4153 # correct ring bond data 205: ok 4154 # SSSR size matches reference 205: ok 4155 # correct SSSR count 205: ok 4156 # ring membership passed 205: ok 4157 # correct SSSR count 205: ok 4158 # ring membership passed 205: ok 4159 # correct SSSR count 205: ok 4160 # ring membership passed 205: ok 4161 # correct SSSR count 205: ok 4162 # ring membership passed 205: ok 4163 # correct SSSR count 205: ok 4164 # ring membership passed 205: ok 4165 # correct SSSR count 205: ok 4166 # ring membership passed 205: ok 4167 # correct SSSR count 205: ok 4168 # ring membership passed 205: ok 4169 # correct SSSR count 205: ok 4170 # ring membership passed 205: ok 4171 # correct SSSR count 205: ok 4172 # ring membership passed 205: ok 4173 # correct SSSR count 205: ok 4174 # ring membership passed 205: ok 4175 # correct SSSR count 205: ok 4176 # ring membership passed 205: ok 4177 # correct SSSR count 205: ok 4178 # ring membership passed 205: ok 4179 # correct SSSR count 205: ok 4180 # ring membership passed 205: ok 4181 # correct SSSR count 205: ok 4182 # ring membership passed 205: ok 4183 # correct SSSR count 205: ok 4184 # ring membership passed 205: ok 4185 # correct SSSR count 205: ok 4186 # ring membership passed 205: ok 4187 # correct SSSR count 205: ok 4188 # ring membership passed 205: ok 4189 # correct SSSR count 205: ok 4190 # ring membership passed 205: ok 4191 # correct SSSR count 205: ok 4192 # ring membership passed 205: ok 4193 # correct SSSR count 205: ok 4194 # ring membership passed 205: ok 4195 # correct SSSR count 205: ok 4196 # ring membership passed 205: ok 4197 # correct SSSR count 205: ok 4198 # ring membership passed 205: ok 4199 # correct ring bond data 205: ok 4200 # correct ring bond data 205: ok 4201 # correct ring bond data 205: ok 4202 # correct ring bond data 205: ok 4203 # correct ring bond data 205: ok 4204 # correct ring bond data 205: ok 4205 # correct ring bond data 205: ok 4206 # correct ring bond data 205: ok 4207 # correct ring bond data 205: ok 4208 # correct ring bond data 205: ok 4209 # correct ring bond data 205: ok 4210 # correct ring bond data 205: ok 4211 # correct ring bond data 205: ok 4212 # correct ring bond data 205: ok 4213 # correct ring bond data 205: ok 4214 # correct ring bond data 205: ok 4215 # correct ring bond data 205: ok 4216 # SSSR size matches reference 205: ok 4217 # correct SSSR count 205: ok 4218 # ring membership passed 205: ok 4219 # correct SSSR count 205: ok 4220 # ring membership passed 205: ok 4221 # correct SSSR count 205: ok 4222 # ring membership passed 205: ok 4223 # correct SSSR count 205: ok 4224 # ring membership passed 205: ok 4225 # correct SSSR count 205: ok 4226 # ring membership passed 205: ok 4227 # correct SSSR count 205: ok 4228 # ring membership passed 205: ok 4229 # correct SSSR count 205: ok 4230 # ring membership passed 205: ok 4231 # correct SSSR count 205: ok 4232 # ring membership passed 205: ok 4233 # correct SSSR count 205: ok 4234 # ring membership passed 205: ok 4235 # correct SSSR count 205: ok 4236 # ring membership passed 205: ok 4237 # correct SSSR count 205: ok 4238 # ring membership passed 205: ok 4239 # correct SSSR count 205: ok 4240 # ring membership passed 205: ok 4241 # correct SSSR count 205: ok 4242 # ring membership passed 205: ok 4243 # correct SSSR count 205: ok 4244 # ring membership passed 205: ok 4245 # correct SSSR count 205: ok 4246 # ring membership passed 205: ok 4247 # correct SSSR count 205: ok 4248 # ring membership passed 205: ok 4249 # correct ring bond data 205: ok 4250 # correct ring bond data 205: ok 4251 # correct ring bond data 205: ok 4252 # correct ring bond data 205: ok 4253 # correct ring bond data 205: ok 4254 # correct ring bond data 205: ok 4255 # correct ring bond data 205: ok 4256 # correct ring bond data 205: ok 4257 # correct ring bond data 205: ok 4258 # correct ring bond data 205: ok 4259 # correct ring bond data 205: ok 4260 # correct ring bond data 205: ok 4261 # correct ring bond data 205: ok 4262 # correct ring bond data 205: ok 4263 # correct ring bond data 205: ok 4264 # correct ring bond data 205: ok 4265 # correct ring bond data 205: ok 4266 # correct ring bond data 205: ok 4267 # SSSR size matches reference 205: ok 4268 # correct SSSR count 205: ok 4269 # ring membership passed 205: ok 4270 # correct SSSR count 205: ok 4271 # ring membership passed 205: ok 4272 # correct SSSR count 205: ok 4273 # ring membership passed 205: ok 4274 # correct SSSR count 205: ok 4275 # ring membership passed 205: ok 4276 # correct SSSR count 205: ok 4277 # ring membership passed 205: ok 4278 # correct SSSR count 205: ok 4279 # ring membership passed 205: ok 4280 # correct SSSR count 205: ok 4281 # ring membership passed 205: ok 4282 # correct SSSR count 205: ok 4283 # ring membership passed 205: ok 4284 # correct SSSR count 205: ok 4285 # ring membership passed 205: ok 4286 # correct SSSR count 205: ok 4287 # ring membership passed 205: ok 4288 # correct SSSR count 205: ok 4289 # ring membership passed 205: ok 4290 # correct SSSR count 205: ok 4291 # ring membership passed 205: ok 4292 # correct SSSR count 205: ok 4293 # ring membership passed 205: ok 4294 # correct SSSR count 205: ok 4295 # ring membership passed 205: ok 4296 # correct SSSR count 205: ok 4297 # ring membership passed 205: ok 4298 # correct SSSR count 205: ok 4299 # ring membership passed 205: ok 4300 # correct SSSR count 205: ok 4301 # ring membership passed 205: ok 4302 # correct ring bond data 205: ok 4303 # correct ring bond data 205: ok 4304 # correct ring bond data 205: ok 4305 # correct ring bond data 205: ok 4306 # correct ring bond data 205: ok 4307 # correct ring bond data 205: ok 4308 # correct ring bond data 205: ok 4309 # correct ring bond data 205: ok 4310 # correct ring bond data 205: ok 4311 # correct ring bond data 205: ok 4312 # correct ring bond data 205: ok 4313 # correct ring bond data 205: ok 4314 # correct ring bond data 205: ok 4315 # correct ring bond data 205: ok 4316 # correct ring bond data 205: ok 4317 # correct ring bond data 205: ok 4318 # correct ring bond data 205: ok 4319 # correct ring bond data 205: ok 4320 # correct ring bond data 205: ok 4321 # SSSR size matches reference 205: ok 4322 # correct SSSR count 205: ok 4323 # ring membership passed 205: ok 4324 # correct SSSR count 205: ok 4325 # ring membership passed 205: ok 4326 # correct SSSR count 205: ok 4327 # ring membership passed 205: ok 4328 # correct SSSR count 205: ok 4329 # ring membership passed 205: ok 4330 # correct SSSR count 205: ok 4331 # ring membership passed 205: ok 4332 # correct SSSR count 205: ok 4333 # ring membership passed 205: ok 4334 # correct SSSR count 205: ok 4335 # ring membership passed 205: ok 4336 # correct SSSR count 205: ok 4337 # ring membership passed 205: ok 4338 # correct SSSR count 205: ok 4339 # ring membership passed 205: ok 4340 # correct SSSR count 205: ok 4341 # ring membership passed 205: ok 4342 # correct SSSR count 205: ok 4343 # ring membership passed 205: ok 4344 # correct SSSR count 205: ok 4345 # ring membership passed 205: ok 4346 # correct SSSR count 205: ok 4347 # ring membership passed 205: ok 4348 # correct SSSR count 205: ok 4349 # ring membership passed 205: ok 4350 # correct SSSR count 205: ok 4351 # ring membership passed 205: ok 4352 # correct SSSR count 205: ok 4353 # ring membership passed 205: ok 4354 # correct SSSR count 205: ok 4355 # ring membership passed 205: ok 4356 # correct SSSR count 205: ok 4357 # ring membership passed 205: ok 4358 # correct ring bond data 205: ok 4359 # correct ring bond data 205: ok 4360 # correct ring bond data 205: ok 4361 # correct ring bond data 205: ok 4362 # correct ring bond data 205: ok 4363 # correct ring bond data 205: ok 4364 # correct ring bond data 205: ok 4365 # correct ring bond data 205: ok 4366 # correct ring bond data 205: ok 4367 # correct ring bond data 205: ok 4368 # correct ring bond data 205: ok 4369 # correct ring bond data 205: ok 4370 # correct ring bond data 205: ok 4371 # correct ring bond data 205: ok 4372 # correct ring bond data 205: ok 4373 # correct ring bond data 205: ok 4374 # correct ring bond data 205: ok 4375 # correct ring bond data 205: ok 4376 # correct ring bond data 205: ok 4377 # correct ring bond data 205: ok 4378 # SSSR size matches reference 205: ok 4379 # correct SSSR count 205: ok 4380 # ring membership passed 205: ok 4381 # correct SSSR count 205: ok 4382 # ring membership passed 205: ok 4383 # correct SSSR count 205: ok 4384 # ring membership passed 205: ok 4385 # correct SSSR count 205: ok 4386 # ring membership passed 205: ok 4387 # correct SSSR count 205: ok 4388 # ring membership passed 205: ok 4389 # correct SSSR count 205: ok 4390 # ring membership passed 205: ok 4391 # correct SSSR count 205: ok 4392 # ring membership passed 205: ok 4393 # correct SSSR count 205: ok 4394 # ring membership passed 205: ok 4395 # correct SSSR count 205: ok 4396 # ring membership passed 205: ok 4397 # correct SSSR count 205: ok 4398 # ring membership passed 205: ok 4399 # correct SSSR count 205: ok 4400 # ring membership passed 205: ok 4401 # correct SSSR count 205: ok 4402 # ring membership passed 205: ok 4403 # correct SSSR count 205: ok 4404 # ring membership passed 205: ok 4405 # correct SSSR count 205: ok 4406 # ring membership passed 205: ok 4407 # correct SSSR count 205: ok 4408 # ring membership passed 205: ok 4409 # correct SSSR count 205: ok 4410 # ring membership passed 205: ok 4411 # correct SSSR count 205: ok 4412 # ring membership passed 205: ok 4413 # correct SSSR count 205: ok 4414 # ring membership passed 205: ok 4415 # correct SSSR count 205: ok 4416 # ring membership passed 205: ok 4417 # correct ring bond data 205: ok 4418 # correct ring bond data 205: ok 4419 # correct ring bond data 205: ok 4420 # correct ring bond data 205: ok 4421 # correct ring bond data 205: ok 4422 # correct ring bond data 205: ok 4423 # correct ring bond data 205: ok 4424 # correct ring bond data 205: ok 4425 # correct ring bond data 205: ok 4426 # correct ring bond data 205: ok 4427 # correct ring bond data 205: ok 4428 # correct ring bond data 205: ok 4429 # correct ring bond data 205: ok 4430 # correct ring bond data 205: ok 4431 # correct ring bond data 205: ok 4432 # correct ring bond data 205: ok 4433 # correct ring bond data 205: ok 4434 # correct ring bond data 205: ok 4435 # correct ring bond data 205: ok 4436 # correct ring bond data 205: ok 4437 # SSSR size matches reference 205: ok 4438 # correct SSSR count 205: ok 4439 # ring membership passed 205: ok 4440 # correct SSSR count 205: ok 4441 # ring membership passed 205: ok 4442 # correct SSSR count 205: ok 4443 # ring membership passed 205: ok 4444 # correct SSSR count 205: ok 4445 # ring membership passed 205: ok 4446 # correct SSSR count 205: ok 4447 # ring membership passed 205: ok 4448 # correct SSSR count 205: ok 4449 # ring membership passed 205: ok 4450 # correct SSSR count 205: ok 4451 # ring membership passed 205: ok 4452 # correct SSSR count 205: ok 4453 # ring membership passed 205: ok 4454 # correct SSSR count 205: ok 4455 # ring membership passed 205: ok 4456 # correct SSSR count 205: ok 4457 # ring membership passed 205: ok 4458 # correct SSSR count 205: ok 4459 # ring membership passed 205: ok 4460 # correct SSSR count 205: ok 4461 # ring membership passed 205: ok 4462 # correct SSSR count 205: ok 4463 # ring membership passed 205: ok 4464 # correct SSSR count 205: ok 4465 # ring membership passed 205: ok 4466 # correct SSSR count 205: ok 4467 # ring membership passed 205: ok 4468 # correct SSSR count 205: ok 4469 # ring membership passed 205: ok 4470 # correct SSSR count 205: ok 4471 # ring membership passed 205: ok 4472 # correct SSSR count 205: ok 4473 # ring membership passed 205: ok 4474 # correct SSSR count 205: ok 4475 # ring membership passed 205: ok 4476 # correct ring bond data 205: ok 4477 # correct ring bond data 205: ok 4478 # correct ring bond data 205: ok 4479 # correct ring bond data 205: ok 4480 # correct ring bond data 205: ok 4481 # correct ring bond data 205: ok 4482 # correct ring bond data 205: ok 4483 # correct ring bond data 205: ok 4484 # correct ring bond data 205: ok 4485 # correct ring bond data 205: ok 4486 # correct ring bond data 205: ok 4487 # correct ring bond data 205: ok 4488 # correct ring bond data 205: ok 4489 # correct ring bond data 205: ok 4490 # correct ring bond data 205: ok 4491 # correct ring bond data 205: ok 4492 # correct ring bond data 205: ok 4493 # correct ring bond data 205: ok 4494 # correct ring bond data 205: ok 4495 # correct ring bond data 205: ok 4496 # correct ring bond data 205: ok 4497 # SSSR size matches reference 205: ok 4498 # correct SSSR count 205: ok 4499 # ring membership passed 205: ok 4500 # correct SSSR count 205: ok 4501 # ring membership passed 205: ok 4502 # correct SSSR count 205: ok 4503 # ring membership passed 205: ok 4504 # correct SSSR count 205: ok 4505 # ring membership passed 205: ok 4506 # correct SSSR count 205: ok 4507 # ring membership passed 205: ok 4508 # correct SSSR count 205: ok 4509 # ring membership passed 205: ok 4510 # correct SSSR count 205: ok 4511 # ring membership passed 205: ok 4512 # correct SSSR count 205: ok 4513 # ring membership passed 205: ok 4514 # correct SSSR count 205: ok 4515 # ring membership passed 205: ok 4516 # correct SSSR count 205: ok 4517 # ring membership passed 205: ok 4518 # correct SSSR count 205: ok 4519 # ring membership passed 205: ok 4520 # correct SSSR count 205: ok 4521 # ring membership passed 205: ok 4522 # correct SSSR count 205: ok 4523 # ring membership passed 205: ok 4524 # correct SSSR count 205: ok 4525 # ring membership passed 205: ok 4526 # correct SSSR count 205: ok 4527 # ring membership passed 205: ok 4528 # correct SSSR count 205: ok 4529 # ring membership passed 205: ok 4530 # correct SSSR count 205: ok 4531 # ring membership passed 205: ok 4532 # correct SSSR count 205: ok 4533 # ring membership passed 205: ok 4534 # correct SSSR count 205: ok 4535 # ring membership passed 205: ok 4536 # correct SSSR count 205: ok 4537 # ring membership passed 205: ok 4538 # correct ring bond data 205: ok 4539 # correct ring bond data 205: ok 4540 # correct ring bond data 205: ok 4541 # correct ring bond data 205: ok 4542 # correct ring bond data 205: ok 4543 # correct ring bond data 205: ok 4544 # correct ring bond data 205: ok 4545 # correct ring bond data 205: ok 4546 # correct ring bond data 205: ok 4547 # correct ring bond data 205: ok 4548 # correct ring bond data 205: ok 4549 # correct ring bond data 205: ok 4550 # correct ring bond data 205: ok 4551 # correct ring bond data 205: ok 4552 # correct ring bond data 205: ok 4553 # correct ring bond data 205: ok 4554 # correct ring bond data 205: ok 4555 # correct ring bond data 205: ok 4556 # correct ring bond data 205: ok 4557 # correct ring bond data 205: ok 4558 # correct ring bond data 205: ok 4559 # SSSR size matches reference 205: ok 4560 # correct SSSR count 205: ok 4561 # ring membership passed 205: ok 4562 # correct SSSR count 205: ok 4563 # ring membership passed 205: ok 4564 # correct SSSR count 205: ok 4565 # ring membership passed 205: ok 4566 # correct SSSR count 205: ok 4567 # ring membership passed 205: ok 4568 # correct SSSR count 205: ok 4569 # ring membership passed 205: ok 4570 # correct SSSR count 205: ok 4571 # ring membership passed 205: ok 4572 # correct SSSR count 205: ok 4573 # ring membership passed 205: ok 4574 # correct SSSR count 205: ok 4575 # ring membership passed 205: ok 4576 # correct SSSR count 205: ok 4577 # ring membership passed 205: ok 4578 # correct SSSR count 205: ok 4579 # ring membership passed 205: ok 4580 # correct SSSR count 205: ok 4581 # ring membership passed 205: ok 4582 # correct SSSR count 205: ok 4583 # ring membership passed 205: ok 4584 # correct SSSR count 205: ok 4585 # ring membership passed 205: ok 4586 # correct SSSR count 205: ok 4587 # ring membership passed 205: ok 4588 # correct SSSR count 205: ok 4589 # ring membership passed 205: ok 4590 # correct SSSR count 205: ok 4591 # ring membership passed 205: ok 4592 # correct SSSR count 205: ok 4593 # ring membership passed 205: ok 4594 # correct SSSR count 205: ok 4595 # ring membership passed 205: ok 4596 # correct SSSR count 205: ok 4597 # ring membership passed 205: ok 4598 # correct SSSR count 205: ok 4599 # ring membership passed 205: ok 4600 # correct ring bond data 205: ok 4601 # correct ring bond data 205: ok 4602 # correct ring bond data 205: ok 4603 # correct ring bond data 205: ok 4604 # correct ring bond data 205: ok 4605 # correct ring bond data 205: ok 4606 # correct ring bond data 205: ok 4607 # correct ring bond data 205: ok 4608 # correct ring bond data 205: ok 4609 # correct ring bond data 205: ok 4610 # correct ring bond data 205: ok 4611 # correct ring bond data 205: ok 4612 # correct ring bond data 205: ok 4613 # correct ring bond data 205: ok 4614 # correct ring bond data 205: ok 4615 # correct ring bond data 205: ok 4616 # correct ring bond data 205: ok 4617 # correct ring bond data 205: ok 4618 # correct ring bond data 205: ok 4619 # correct ring bond data 205: ok 4620 # correct ring bond data 205: ok 4621 # SSSR size matches reference 205: ok 4622 # correct SSSR count 205: ok 4623 # ring membership passed 205: ok 4624 # correct SSSR count 205: ok 4625 # ring membership passed 205: ok 4626 # correct SSSR count 205: ok 4627 # ring membership passed 205: ok 4628 # correct SSSR count 205: ok 4629 # ring membership passed 205: ok 4630 # correct SSSR count 205: ok 4631 # ring membership passed 205: ok 4632 # correct SSSR count 205: ok 4633 # ring membership passed 205: ok 4634 # correct SSSR count 205: ok 4635 # ring membership passed 205: ok 4636 # correct SSSR count 205: ok 4637 # ring membership passed 205: ok 4638 # correct SSSR count 205: ok 4639 # ring membership passed 205: ok 4640 # correct SSSR count 205: ok 4641 # ring membership passed 205: ok 4642 # correct SSSR count 205: ok 4643 # ring membership passed 205: ok 4644 # correct SSSR count 205: ok 4645 # ring membership passed 205: ok 4646 # correct SSSR count 205: ok 4647 # ring membership passed 205: ok 4648 # correct SSSR count 205: ok 4649 # ring membership passed 205: ok 4650 # correct SSSR count 205: ok 4651 # ring membership passed 205: ok 4652 # correct SSSR count 205: ok 4653 # ring membership passed 205: ok 4654 # correct SSSR count 205: ok 4655 # ring membership passed 205: ok 4656 # correct SSSR count 205: ok 4657 # ring membership passed 205: ok 4658 # correct SSSR count 205: ok 4659 # ring membership passed 205: ok 4660 # correct SSSR count 205: ok 4661 # ring membership passed 205: ok 4662 # correct ring bond data 205: ok 4663 # correct ring bond data 205: ok 4664 # correct ring bond data 205: ok 4665 # correct ring bond data 205: ok 4666 # correct ring bond data 205: ok 4667 # correct ring bond data 205: ok 4668 # correct ring bond data 205: ok 4669 # correct ring bond data 205: ok 4670 # correct ring bond data 205: ok 4671 # correct ring bond data 205: ok 4672 # correct ring bond data 205: ok 4673 # correct ring bond data 205: ok 4674 # correct ring bond data 205: ok 4675 # correct ring bond data 205: ok 4676 # correct ring bond data 205: ok 4677 # SSSR size matches reference 205: ok 4678 # correct SSSR count 205: ok 4679 # ring membership passed 205: ok 4680 # correct SSSR count 205: ok 4681 # ring membership passed 205: ok 4682 # correct SSSR count 205: ok 4683 # ring membership passed 205: ok 4684 # correct SSSR count 205: ok 4685 # ring membership passed 205: ok 4686 # correct SSSR count 205: ok 4687 # ring membership passed 205: ok 4688 # correct SSSR count 205: ok 4689 # ring membership passed 205: ok 4690 # correct SSSR count 205: ok 4691 # ring membership passed 205: ok 4692 # correct SSSR count 205: ok 4693 # ring membership passed 205: ok 4694 # correct SSSR count 205: ok 4695 # ring membership passed 205: ok 4696 # correct SSSR count 205: ok 4697 # ring membership passed 205: ok 4698 # correct SSSR count 205: ok 4699 # ring membership passed 205: ok 4700 # correct SSSR count 205: ok 4701 # ring membership passed 205: ok 4702 # correct SSSR count 205: ok 4703 # ring membership passed 205: ok 4704 # correct SSSR count 205: ok 4705 # ring membership passed 205: ok 4706 # correct ring bond data 205: ok 4707 # correct ring bond data 205: ok 4708 # correct ring bond data 205: ok 4709 # correct ring bond data 205: ok 4710 # correct ring bond data 205: ok 4711 # correct ring bond data 205: ok 4712 # correct ring bond data 205: ok 4713 # correct ring bond data 205: ok 4714 # correct ring bond data 205: ok 4715 # correct ring bond data 205: ok 4716 # correct ring bond data 205: ok 4717 # correct ring bond data 205: ok 4718 # correct ring bond data 205: ok 4719 # correct ring bond data 205: ok 4720 # correct ring bond data 205: ok 4721 # correct ring bond data 205: ok 4722 # correct ring bond data 205: ok 4723 # correct ring bond data 205: ok 4724 # SSSR size matches reference 205: ok 4725 # correct SSSR count 205: ok 4726 # ring membership passed 205: ok 4727 # correct SSSR count 205: ok 4728 # ring membership passed 205: ok 4729 # correct SSSR count 205: ok 4730 # ring membership passed 205: ok 4731 # correct SSSR count 205: ok 4732 # ring membership passed 205: ok 4733 # correct SSSR count 205: ok 4734 # ring membership passed 205: ok 4735 # correct SSSR count 205: ok 4736 # ring membership passed 205: ok 4737 # correct SSSR count 205: ok 4738 # ring membership passed 205: ok 4739 # correct SSSR count 205: ok 4740 # ring membership passed 205: ok 4741 # correct SSSR count 205: ok 4742 # ring membership passed 205: ok 4743 # correct SSSR count 205: ok 4744 # ring membership passed 205: ok 4745 # correct SSSR count 205: ok 4746 # ring membership passed 205: ok 4747 # correct SSSR count 205: ok 4748 # ring membership passed 205: ok 4749 # correct SSSR count 205: ok 4750 # ring membership passed 205: ok 4751 # correct SSSR count 205: ok 4752 # ring membership passed 205: ok 4753 # correct SSSR count 205: ok 4754 # ring membership passed 205: ok 4755 # correct SSSR count 205: ok 4756 # ring membership passed 205: ok 4757 # correct SSSR count 205: ok 4758 # ring membership passed 205: ok 4759 # correct ring bond data 205: ok 4760 # correct ring bond data 205: ok 4761 # correct ring bond data 205: ok 4762 # correct ring bond data 205: ok 4763 # correct ring bond data 205: ok 4764 # correct ring bond data 205: ok 4765 # correct ring bond data 205: ok 4766 # correct ring bond data 205: ok 4767 # correct ring bond data 205: ok 4768 # correct ring bond data 205: ok 4769 # correct ring bond data 205: ok 4770 # correct ring bond data 205: ok 4771 # correct ring bond data 205: ok 4772 # correct ring bond data 205: ok 4773 # correct ring bond data 205: ok 4774 # correct ring bond data 205: ok 4775 # correct ring bond data 205: ok 4776 # correct ring bond data 205: ok 4777 # SSSR size matches reference 205: ok 4778 # correct SSSR count 205: ok 4779 # ring membership passed 205: ok 4780 # correct SSSR count 205: ok 4781 # ring membership passed 205: ok 4782 # correct SSSR count 205: ok 4783 # ring membership passed 205: ok 4784 # correct SSSR count 205: ok 4785 # ring membership passed 205: ok 4786 # correct SSSR count 205: ok 4787 # ring membership passed 205: ok 4788 # correct SSSR count 205: ok 4789 # ring membership passed 205: ok 4790 # correct SSSR count 205: ok 4791 # ring membership passed 205: ok 4792 # correct SSSR count 205: ok 4793 # ring membership passed 205: ok 4794 # correct SSSR count 205: ok 4795 # ring membership passed 205: ok 4796 # correct SSSR count 205: ok 4797 # ring membership passed 205: ok 4798 # correct SSSR count 205: ok 4799 # ring membership passed 205: ok 4800 # correct SSSR count 205: ok 4801 # ring membership passed 205: ok 4802 # correct SSSR count 205: ok 4803 # ring membership passed 205: ok 4804 # correct SSSR count 205: ok 4805 # ring membership passed 205: ok 4806 # correct SSSR count 205: ok 4807 # ring membership passed 205: ok 4808 # correct SSSR count 205: ok 4809 # ring membership passed 205: ok 4810 # correct SSSR count 205: ok 4811 # ring membership passed 205: ok 4812 # correct ring bond data 205: ok 4813 # correct ring bond data 205: ok 4814 # correct ring bond data 205: ok 4815 # correct ring bond data 205: ok 4816 # correct ring bond data 205: ok 4817 # correct ring bond data 205: ok 4818 # correct ring bond data 205: ok 4819 # correct ring bond data 205: ok 4820 # correct ring bond data 205: ok 4821 # correct ring bond data 205: ok 4822 # correct ring bond data 205: ok 4823 # correct ring bond data 205: ok 4824 # correct ring bond data 205: ok 4825 # correct ring bond data 205: ok 4826 # correct ring bond data 205: ok 4827 # correct ring bond data 205: ok 4828 # correct ring bond data 205: ok 4829 # correct ring bond data 205: ok 4830 # correct ring bond data 205: ok 4831 # correct ring bond data 205: ok 4832 # SSSR size matches reference 205: ok 4833 # correct SSSR count 205: ok 4834 # ring membership passed 205: ok 4835 # correct SSSR count 205: ok 4836 # ring membership passed 205: ok 4837 # correct SSSR count 205: ok 4838 # ring membership passed 205: ok 4839 # correct SSSR count 205: ok 4840 # ring membership passed 205: ok 4841 # correct SSSR count 205: ok 4842 # ring membership passed 205: ok 4843 # correct SSSR count 205: ok 4844 # ring membership passed 205: ok 4845 # correct SSSR count 205: ok 4846 # ring membership passed 205: ok 4847 # correct SSSR count 205: ok 4848 # ring membership passed 205: ok 4849 # correct SSSR count 205: ok 4850 # ring membership passed 205: ok 4851 # correct SSSR count 205: ok 4852 # ring membership passed 205: ok 4853 # correct SSSR count 205: ok 4854 # ring membership passed 205: ok 4855 # correct SSSR count 205: ok 4856 # ring membership passed 205: ok 4857 # correct SSSR count 205: ok 4858 # ring membership passed 205: ok 4859 # correct SSSR count 205: ok 4860 # ring membership passed 205: ok 4861 # correct SSSR count 205: ok 4862 # ring membership passed 205: ok 4863 # correct SSSR count 205: ok 4864 # ring membership passed 205: ok 4865 # correct SSSR count 205: ok 4866 # ring membership passed 205: ok 4867 # correct SSSR count 205: ok 4868 # ring membership passed 205: ok 4869 # correct SSSR count 205: ok 4870 # ring membership passed 205: ok 4871 # correct ring bond data 205: ok 4872 # correct ring bond data 205: ok 4873 # correct ring bond data 205: ok 4874 # correct ring bond data 205: ok 4875 # correct ring bond data 205: ok 4876 # correct ring bond data 205: ok 4877 # correct ring bond data 205: ok 4878 # correct ring bond data 205: ok 4879 # correct ring bond data 205: ok 4880 # correct ring bond data 205: ok 4881 # correct ring bond data 205: ok 4882 # correct ring bond data 205: ok 4883 # correct ring bond data 205: ok 4884 # correct ring bond data 205: ok 4885 # correct ring bond data 205: ok 4886 # correct ring bond data 205: ok 4887 # correct ring bond data 205: ok 4888 # correct ring bond data 205: ok 4889 # correct ring bond data 205: ok 4890 # correct ring bond data 205: ok 4891 # correct ring bond data 205: ok 4892 # SSSR size matches reference 205: ok 4893 # correct SSSR count 205: ok 4894 # ring membership passed 205: ok 4895 # correct SSSR count 205: ok 4896 # ring membership passed 205: ok 4897 # correct SSSR count 205: ok 4898 # ring membership passed 205: ok 4899 # correct SSSR count 205: ok 4900 # ring membership passed 205: ok 4901 # correct SSSR count 205: ok 4902 # ring membership passed 205: ok 4903 # correct SSSR count 205: ok 4904 # ring membership passed 205: ok 4905 # correct SSSR count 205: ok 4906 # ring membership passed 205: ok 4907 # correct SSSR count 205: ok 4908 # ring membership passed 205: ok 4909 # correct SSSR count 205: ok 4910 # ring membership passed 205: ok 4911 # correct SSSR count 205: ok 4912 # ring membership passed 205: ok 4913 # correct SSSR count 205: ok 4914 # ring membership passed 205: ok 4915 # correct SSSR count 205: ok 4916 # ring membership passed 205: ok 4917 # correct SSSR count 205: ok 4918 # ring membership passed 205: ok 4919 # correct SSSR count 205: ok 4920 # ring membership passed 205: ok 4921 # correct SSSR count 205: ok 4922 # ring membership passed 205: ok 4923 # correct SSSR count 205: ok 4924 # ring membership passed 205: ok 4925 # correct SSSR count 205: ok 4926 # ring membership passed 205: ok 4927 # correct SSSR count 205: ok 4928 # ring membership passed 205: ok 4929 # correct SSSR count 205: ok 4930 # ring membership passed 205: ok 4931 # correct SSSR count 205: ok 4932 # ring membership passed 205: ok 4933 # correct ring bond data 205: ok 4934 # correct ring bond data 205: ok 4935 # correct ring bond data 205: ok 4936 # correct ring bond data 205: ok 4937 # correct ring bond data 205: ok 4938 # correct ring bond data 205: ok 4939 # correct ring bond data 205: ok 4940 # correct ring bond data 205: ok 4941 # correct ring bond data 205: ok 4942 # correct ring bond data 205: ok 4943 # correct ring bond data 205: ok 4944 # correct ring bond data 205: ok 4945 # correct ring bond data 205: ok 4946 # correct ring bond data 205: ok 4947 # correct ring bond data 205: ok 4948 # correct ring bond data 205: ok 4949 # correct ring bond data 205: ok 4950 # correct ring bond data 205: ok 4951 # correct ring bond data 205: ok 4952 # SSSR size matches reference 205: ok 4953 # correct SSSR count 205: ok 4954 # ring membership passed 205: ok 4955 # correct SSSR count 205: ok 4956 # ring membership passed 205: ok 4957 # correct SSSR count 205: ok 4958 # ring membership passed 205: ok 4959 # correct SSSR count 205: ok 4960 # ring membership passed 205: ok 4961 # correct SSSR count 205: ok 4962 # ring membership passed 205: ok 4963 # correct SSSR count 205: ok 4964 # ring membership passed 205: ok 4965 # correct SSSR count 205: ok 4966 # ring membership passed 205: ok 4967 # correct SSSR count 205: ok 4968 # ring membership passed 205: ok 4969 # correct SSSR count 205: ok 4970 # ring membership passed 205: ok 4971 # correct SSSR count 205: ok 4972 # ring membership passed 205: ok 4973 # correct SSSR count 205: ok 4974 # ring membership passed 205: ok 4975 # correct SSSR count 205: ok 4976 # ring membership passed 205: ok 4977 # correct SSSR count 205: ok 4978 # ring membership passed 205: ok 4979 # correct SSSR count 205: ok 4980 # ring membership passed 205: ok 4981 # correct SSSR count 205: ok 4982 # ring membership passed 205: ok 4983 # correct SSSR count 205: ok 4984 # ring membership passed 205: ok 4985 # correct SSSR count 205: ok 4986 # ring membership passed 205: ok 4987 # correct SSSR count 205: ok 4988 # ring membership passed 205: ok 4989 # correct ring bond data 205: ok 4990 # correct ring bond data 205: ok 4991 # correct ring bond data 205: ok 4992 # correct ring bond data 205: ok 4993 # correct ring bond data 205: ok 4994 # correct ring bond data 205: ok 4995 # correct ring bond data 205: ok 4996 # correct ring bond data 205: ok 4997 # correct ring bond data 205: ok 4998 # correct ring bond data 205: ok 4999 # correct ring bond data 205: ok 5000 # correct ring bond data 205: ok 5001 # correct ring bond data 205: ok 5002 # correct ring bond data 205: ok 5003 # correct ring bond data 205: ok 5004 # correct ring bond data 205: ok 5005 # correct ring bond data 205: ok 5006 # correct ring bond data 205: ok 5007 # correct ring bond data 205: ok 5008 # SSSR size matches reference 205: ok 5009 # correct SSSR count 205: ok 5010 # ring membership passed 205: ok 5011 # correct SSSR count 205: ok 5012 # ring membership passed 205: ok 5013 # correct SSSR count 205: ok 5014 # ring membership passed 205: ok 5015 # correct SSSR count 205: ok 5016 # ring membership passed 205: ok 5017 # correct SSSR count 205: ok 5018 # ring membership passed 205: ok 5019 # correct SSSR count 205: ok 5020 # ring membership passed 205: ok 5021 # correct SSSR count 205: ok 5022 # ring membership passed 205: ok 5023 # correct SSSR count 205: ok 5024 # ring membership passed 205: ok 5025 # correct SSSR count 205: ok 5026 # ring membership passed 205: ok 5027 # correct SSSR count 205: ok 5028 # ring membership passed 205: ok 5029 # correct SSSR count 205: ok 5030 # ring membership passed 205: ok 5031 # correct SSSR count 205: ok 5032 # ring membership passed 205: ok 5033 # correct SSSR count 205: ok 5034 # ring membership passed 205: ok 5035 # correct SSSR count 205: ok 5036 # ring membership passed 205: ok 5037 # correct SSSR count 205: ok 5038 # ring membership passed 205: ok 5039 # correct SSSR count 205: ok 5040 # ring membership passed 205: ok 5041 # correct SSSR count 205: ok 5042 # ring membership passed 205: ok 5043 # correct SSSR count 205: ok 5044 # ring membership passed 205: ok 5045 # correct ring bond data 205: ok 5046 # correct ring bond data 205: ok 5047 # correct ring bond data 205: ok 5048 # correct ring bond data 205: ok 5049 # correct ring bond data 205: ok 5050 # correct ring bond data 205: ok 5051 # correct ring bond data 205: ok 5052 # correct ring bond data 205: ok 5053 # correct ring bond data 205: ok 5054 # correct ring bond data 205: ok 5055 # correct ring bond data 205: ok 5056 # correct ring bond data 205: ok 5057 # correct ring bond data 205: ok 5058 # correct ring bond data 205: ok 5059 # correct ring bond data 205: ok 5060 # correct ring bond data 205: ok 5061 # correct ring bond data 205: ok 5062 # correct ring bond data 205: ok 5063 # correct ring bond data 205: ok 5064 # correct ring bond data 205: ok 5065 # SSSR size matches reference 205: ok 5066 # correct SSSR count 205: ok 5067 # ring membership passed 205: ok 5068 # correct SSSR count 205: ok 5069 # ring membership passed 205: ok 5070 # correct SSSR count 205: ok 5071 # ring membership passed 205: ok 5072 # correct SSSR count 205: ok 5073 # ring membership passed 205: ok 5074 # correct SSSR count 205: ok 5075 # ring membership passed 205: ok 5076 # correct SSSR count 205: ok 5077 # ring membership passed 205: ok 5078 # correct SSSR count 205: ok 5079 # ring membership passed 205: ok 5080 # correct SSSR count 205: ok 5081 # ring membership passed 205: ok 5082 # correct SSSR count 205: ok 5083 # ring membership passed 205: ok 5084 # correct SSSR count 205: ok 5085 # ring membership passed 205: ok 5086 # correct SSSR count 205: ok 5087 # ring membership passed 205: ok 5088 # correct SSSR count 205: ok 5089 # ring membership passed 205: ok 5090 # correct SSSR count 205: ok 5091 # ring membership passed 205: ok 5092 # correct SSSR count 205: ok 5093 # ring membership passed 205: ok 5094 # correct SSSR count 205: ok 5095 # ring membership passed 205: ok 5096 # correct SSSR count 205: ok 5097 # ring membership passed 205: ok 5098 # correct SSSR count 205: ok 5099 # ring membership passed 205: ok 5100 # correct SSSR count 205: ok 5101 # ring membership passed 205: ok 5102 # correct SSSR count 205: ok 5103 # ring membership passed 205: ok 5104 # correct ring bond data 205: ok 5105 # correct ring bond data 205: ok 5106 # correct ring bond data 205: ok 5107 # correct ring bond data 205: ok 5108 # correct ring bond data 205: ok 5109 # correct ring bond data 205: ok 5110 # correct ring bond data 205: ok 5111 # correct ring bond data 205: ok 5112 # correct ring bond data 205: ok 5113 # correct ring bond data 205: ok 5114 # correct ring bond data 205: ok 5115 # correct ring bond data 205: ok 5116 # correct ring bond data 205: ok 5117 # correct ring bond data 205: ok 5118 # correct ring bond data 205: ok 5119 # correct ring bond data 205: ok 5120 # correct ring bond data 205: ok 5121 # correct ring bond data 205: ok 5122 # correct ring bond data 205: ok 5123 # SSSR size matches reference 205: ok 5124 # correct SSSR count 205: ok 5125 # ring membership passed 205: ok 5126 # correct SSSR count 205: ok 5127 # ring membership passed 205: ok 5128 # correct SSSR count 205: ok 5129 # ring membership passed 205: ok 5130 # correct SSSR count 205: ok 5131 # ring membership passed 205: ok 5132 # correct SSSR count 205: ok 5133 # ring membership passed 205: ok 5134 # correct SSSR count 205: ok 5135 # ring membership passed 205: ok 5136 # correct SSSR count 205: ok 5137 # ring membership passed 205: ok 5138 # correct SSSR count 205: ok 5139 # ring membership passed 205: ok 5140 # correct SSSR count 205: ok 5141 # ring membership passed 205: ok 5142 # correct SSSR count 205: ok 5143 # ring membership passed 205: ok 5144 # correct SSSR count 205: ok 5145 # ring membership passed 205: ok 5146 # correct SSSR count 205: ok 5147 # ring membership passed 205: ok 5148 # correct SSSR count 205: ok 5149 # ring membership passed 205: ok 5150 # correct SSSR count 205: ok 5151 # ring membership passed 205: ok 5152 # correct SSSR count 205: ok 5153 # ring membership passed 205: ok 5154 # correct SSSR count 205: ok 5155 # ring membership passed 205: ok 5156 # correct SSSR count 205: ok 5157 # ring membership passed 205: ok 5158 # correct SSSR count 205: ok 5159 # ring membership passed 205: ok 5160 # correct ring bond data 205: ok 5161 # correct ring bond data 205: ok 5162 # correct ring bond data 205: ok 5163 # correct ring bond data 205: ok 5164 # correct ring bond data 205: ok 5165 # correct ring bond data 205: ok 5166 # correct ring bond data 205: ok 5167 # correct ring bond data 205: ok 5168 # correct ring bond data 205: ok 5169 # correct ring bond data 205: ok 5170 # correct ring bond data 205: ok 5171 # correct ring bond data 205: ok 5172 # correct ring bond data 205: ok 5173 # correct ring bond data 205: ok 5174 # correct ring bond data 205: ok 5175 # correct ring bond data 205: ok 5176 # correct ring bond data 205: ok 5177 # correct ring bond data 205: ok 5178 # correct ring bond data 205: ok 5179 # correct ring bond data 205: ok 5180 # correct ring bond data 205: ok 5181 # SSSR size matches reference 205: ok 5182 # correct SSSR count 205: ok 5183 # ring membership passed 205: ok 5184 # correct SSSR count 205: ok 5185 # ring membership passed 205: ok 5186 # correct SSSR count 205: ok 5187 # ring membership passed 205: ok 5188 # correct SSSR count 205: ok 5189 # ring membership passed 205: ok 5190 # correct SSSR count 205: ok 5191 # ring membership passed 205: ok 5192 # correct SSSR count 205: ok 5193 # ring membership passed 205: ok 5194 # correct SSSR count 205: ok 5195 # ring membership passed 205: ok 5196 # correct SSSR count 205: ok 5197 # ring membership passed 205: ok 5198 # correct SSSR count 205: ok 5199 # ring membership passed 205: ok 5200 # correct SSSR count 205: ok 5201 # ring membership passed 205: ok 5202 # correct SSSR count 205: ok 5203 # ring membership passed 205: ok 5204 # correct SSSR count 205: ok 5205 # ring membership passed 205: ok 5206 # correct SSSR count 205: ok 5207 # ring membership passed 205: ok 5208 # correct SSSR count 205: ok 5209 # ring membership passed 205: ok 5210 # correct SSSR count 205: ok 5211 # ring membership passed 205: ok 5212 # correct SSSR count 205: ok 5213 # ring membership passed 205: ok 5214 # correct SSSR count 205: ok 5215 # ring membership passed 205: ok 5216 # correct SSSR count 205: ok 5217 # ring membership passed 205: ok 5218 # correct SSSR count 205: ok 5219 # ring membership passed 205: ok 5220 # correct SSSR count 205: ok 5221 # ring membership passed 205: ok 5222 # correct ring bond data 205: ok 5223 # correct ring bond data 205: ok 5224 # correct ring bond data 205: ok 5225 # correct ring bond data 205: ok 5226 # correct ring bond data 205: ok 5227 # correct ring bond data 205: ok 5228 # correct ring bond data 205: ok 5229 # correct ring bond data 205: ok 5230 # correct ring bond data 205: ok 5231 # correct ring bond data 205: ok 5232 # correct ring bond data 205: ok 5233 # correct ring bond data 205: ok 5234 # SSSR size matches reference 205: ok 5235 # correct SSSR count 205: ok 5236 # ring membership passed 205: ok 5237 # correct SSSR count 205: ok 5238 # ring membership passed 205: ok 5239 # correct SSSR count 205: ok 5240 # ring membership passed 205: ok 5241 # correct SSSR count 205: ok 5242 # ring membership passed 205: ok 5243 # correct SSSR count 205: ok 5244 # ring membership passed 205: ok 5245 # correct SSSR count 205: ok 5246 # ring membership passed 205: ok 5247 # correct SSSR count 205: ok 5248 # ring membership passed 205: ok 5249 # correct SSSR count 205: ok 5250 # ring membership passed 205: ok 5251 # correct SSSR count 205: ok 5252 # ring membership passed 205: ok 5253 # correct SSSR count 205: ok 5254 # ring membership passed 205: ok 5255 # correct SSSR count 205: ok 5256 # ring membership passed 205: ok 5257 # correct SSSR count 205: ok 5258 # ring membership passed 205: ok 5259 # correct ring bond data 205: ok 5260 # correct ring bond data 205: ok 5261 # correct ring bond data 205: ok 5262 # correct ring bond data 205: ok 5263 # correct ring bond data 205: ok 5264 # correct ring bond data 205: ok 5265 # correct ring bond data 205: ok 5266 # correct ring bond data 205: ok 5267 # correct ring bond data 205: ok 5268 # correct ring bond data 205: ok 5269 # correct ring bond data 205: ok 5270 # correct ring bond data 205: ok 5271 # SSSR size matches reference 205: ok 5272 # correct SSSR count 205: ok 5273 # ring membership passed 205: ok 5274 # correct SSSR count 205: ok 5275 # ring membership passed 205: ok 5276 # correct SSSR count 205: ok 5277 # ring membership passed 205: ok 5278 # correct SSSR count 205: ok 5279 # ring membership passed 205: ok 5280 # correct SSSR count 205: ok 5281 # ring membership passed 205: ok 5282 # correct SSSR count 205: ok 5283 # ring membership passed 205: ok 5284 # correct SSSR count 205: ok 5285 # ring membership passed 205: ok 5286 # correct SSSR count 205: ok 5287 # ring membership passed 205: ok 5288 # correct SSSR count 205: ok 5289 # ring membership passed 205: ok 5290 # correct SSSR count 205: ok 5291 # ring membership passed 205: ok 5292 # correct SSSR count 205: ok 5293 # ring membership passed 205: ok 5294 # correct SSSR count 205: ok 5295 # ring membership passed 205: ok 5296 # correct ring bond data 205: ok 5297 # correct ring bond data 205: ok 5298 # correct ring bond data 205: ok 5299 # correct ring bond data 205: ok 5300 # correct ring bond data 205: ok 5301 # correct ring bond data 205: ok 5302 # correct ring bond data 205: ok 5303 # correct ring bond data 205: ok 5304 # correct ring bond data 205: ok 5305 # correct ring bond data 205: ok 5306 # correct ring bond data 205: ok 5307 # correct ring bond data 205: ok 5308 # correct ring bond data 205: ok 5309 # correct ring bond data 205: ok 5310 # correct ring bond data 205: ok 5311 # correct ring bond data 205: ok 5312 # correct ring bond data 205: ok 5313 # correct ring bond data 205: ok 5314 # correct ring bond data 205: ok 5315 # correct ring bond data 205: ok 5316 # correct ring bond data 205: ok 5317 # SSSR size matches reference 205: ok 5318 # correct SSSR count 205: ok 5319 # ring membership passed 205: ok 5320 # correct SSSR count 205: ok 5321 # ring membership passed 205: ok 5322 # correct SSSR count 205: ok 5323 # ring membership passed 205: ok 5324 # correct SSSR count 205: ok 5325 # ring membership passed 205: ok 5326 # correct SSSR count 205: ok 5327 # ring membership passed 205: ok 5328 # correct SSSR count 205: ok 5329 # ring membership passed 205: ok 5330 # correct SSSR count 205: ok 5331 # ring membership passed 205: ok 5332 # correct SSSR count 205: ok 5333 # ring membership passed 205: ok 5334 # correct SSSR count 205: ok 5335 # ring membership passed 205: ok 5336 # correct SSSR count 205: ok 5337 # ring membership passed 205: ok 5338 # correct SSSR count 205: ok 5339 # ring membership passed 205: ok 5340 # correct SSSR count 205: ok 5341 # ring membership passed 205: ok 5342 # correct SSSR count 205: ok 5343 # ring membership passed 205: ok 5344 # correct SSSR count 205: ok 5345 # ring membership passed 205: ok 5346 # correct SSSR count 205: ok 5347 # ring membership passed 205: ok 5348 # correct SSSR count 205: ok 5349 # ring membership passed 205: ok 5350 # correct SSSR count 205: ok 5351 # ring membership passed 205: ok 5352 # correct SSSR count 205: ok 5353 # ring membership passed 205: ok 5354 # correct SSSR count 205: ok 5355 # ring membership passed 205: ok 5356 # correct SSSR count 205: ok 5357 # ring membership passed 205: ok 5358 # correct ring bond data 205: ok 5359 # correct ring bond data 205: ok 5360 # correct ring bond data 205: ok 5361 # correct ring bond data 205: ok 5362 # correct ring bond data 205: ok 5363 # correct ring bond data 205: ok 5364 # correct ring bond data 205: ok 5365 # correct ring bond data 205: ok 5366 # correct ring bond data 205: ok 5367 # correct ring bond data 205: ok 5368 # correct ring bond data 205: ok 5369 # correct ring bond data 205: ok 5370 # correct ring bond data 205: ok 5371 # correct ring bond data 205: ok 5372 # correct ring bond data 205: ok 5373 # correct ring bond data 205: ok 5374 # correct ring bond data 205: ok 5375 # correct ring bond data 205: ok 5376 # correct ring bond data 205: ok 5377 # correct ring bond data 205: ok 5378 # correct ring bond data 205: ok 5379 # SSSR size matches reference 205: ok 5380 # correct SSSR count 205: ok 5381 # ring membership passed 205: ok 5382 # correct SSSR count 205: ok 5383 # ring membership passed 205: ok 5384 # correct SSSR count 205: ok 5385 # ring membership passed 205: ok 5386 # correct SSSR count 205: ok 5387 # ring membership passed 205: ok 5388 # correct SSSR count 205: ok 5389 # ring membership passed 205: ok 5390 # correct SSSR count 205: ok 5391 # ring membership passed 205: ok 5392 # correct SSSR count 205: ok 5393 # ring membership passed 205: ok 5394 # correct SSSR count 205: ok 5395 # ring membership passed 205: ok 5396 # correct SSSR count 205: ok 5397 # ring membership passed 205: ok 5398 # correct SSSR count 205: ok 5399 # ring membership passed 205: ok 5400 # correct SSSR count 205: ok 5401 # ring membership passed 205: ok 5402 # correct SSSR count 205: ok 5403 # ring membership passed 205: ok 5404 # correct SSSR count 205: ok 5405 # ring membership passed 205: ok 5406 # correct SSSR count 205: ok 5407 # ring membership passed 205: ok 5408 # correct SSSR count 205: ok 5409 # ring membership passed 205: ok 5410 # correct SSSR count 205: ok 5411 # ring membership passed 205: ok 5412 # correct SSSR count 205: ok 5413 # ring membership passed 205: ok 5414 # correct SSSR count 205: ok 5415 # ring membership passed 205: ok 5416 # correct SSSR count 205: ok 5417 # ring membership passed 205: ok 5418 # correct SSSR count 205: ok 5419 # ring membership passed 205: ok 5420 # correct ring bond data 205: ok 5421 # correct ring bond data 205: ok 5422 # correct ring bond data 205: ok 5423 # correct ring bond data 205: ok 5424 # correct ring bond data 205: ok 5425 # correct ring bond data 205: ok 5426 # correct ring bond data 205: ok 5427 # correct ring bond data 205: ok 5428 # correct ring bond data 205: ok 5429 # correct ring bond data 205: ok 5430 # correct ring bond data 205: ok 5431 # correct ring bond data 205: ok 5432 # correct ring bond data 205: ok 5433 # correct ring bond data 205: ok 5434 # correct ring bond data 205: ok 5435 # SSSR size matches reference 205: ok 5436 # correct SSSR count 205: ok 5437 # ring membership passed 205: ok 5438 # correct SSSR count 205: ok 5439 # ring membership passed 205: ok 5440 # correct SSSR count 205: ok 5441 # ring membership passed 205: ok 5442 # correct SSSR count 205: ok 5443 # ring membership passed 205: ok 5444 # correct SSSR count 205: ok 5445 # ring membership passed 205: ok 5446 # correct SSSR count 205: ok 5447 # ring membership passed 205: ok 5448 # correct SSSR count 205: ok 5449 # ring membership passed 205: ok 5450 # correct SSSR count 205: ok 5451 # ring membership passed 205: ok 5452 # correct SSSR count 205: ok 5453 # ring membership passed 205: ok 5454 # correct SSSR count 205: ok 5455 # ring membership passed 205: ok 5456 # correct SSSR count 205: ok 5457 # ring membership passed 205: ok 5458 # correct SSSR count 205: ok 5459 # ring membership passed 205: ok 5460 # correct SSSR count 205: ok 5461 # ring membership passed 205: ok 5462 # correct SSSR count 205: ok 5463 # ring membership passed 205: ok 5464 # correct SSSR count 205: ok 5465 # ring membership passed 205: ok 5466 # correct ring bond data 205: ok 5467 # correct ring bond data 205: ok 5468 # correct ring bond data 205: ok 5469 # correct ring bond data 205: ok 5470 # correct ring bond data 205: ok 5471 # correct ring bond data 205: ok 5472 # correct ring bond data 205: ok 5473 # correct ring bond data 205: ok 5474 # correct ring bond data 205: ok 5475 # correct ring bond data 205: ok 5476 # correct ring bond data 205: ok 5477 # correct ring bond data 205: ok 5478 # correct ring bond data 205: ok 5479 # correct ring bond data 205: ok 5480 # correct ring bond data 205: ok 5481 # correct ring bond data 205: ok 5482 # correct ring bond data 205: ok 5483 # correct ring bond data 205: ok 5484 # correct ring bond data 205: ok 5485 # SSSR size matches reference 205: ok 5486 # correct SSSR count 205: ok 5487 # ring membership passed 205: ok 5488 # correct SSSR count 205: ok 5489 # ring membership passed 205: ok 5490 # correct SSSR count 205: ok 5491 # ring membership passed 205: ok 5492 # correct SSSR count 205: ok 5493 # ring membership passed 205: ok 5494 # correct SSSR count 205: ok 5495 # ring membership passed 205: ok 5496 # correct SSSR count 205: ok 5497 # ring membership passed 205: ok 5498 # correct SSSR count 205: ok 5499 # ring membership passed 205: ok 5500 # correct SSSR count 205: ok 5501 # ring membership passed 205: ok 5502 # correct SSSR count 205: ok 5503 # ring membership passed 205: ok 5504 # correct SSSR count 205: ok 5505 # ring membership passed 205: ok 5506 # correct SSSR count 205: ok 5507 # ring membership passed 205: ok 5508 # correct SSSR count 205: ok 5509 # ring membership passed 205: ok 5510 # correct SSSR count 205: ok 5511 # ring membership passed 205: ok 5512 # correct SSSR count 205: ok 5513 # ring membership passed 205: ok 5514 # correct SSSR count 205: ok 5515 # ring membership passed 205: ok 5516 # correct SSSR count 205: ok 5517 # ring membership passed 205: ok 5518 # correct SSSR count 205: ok 5519 # ring membership passed 205: ok 5520 # correct SSSR count 205: ok 5521 # ring membership passed 205: ok 5522 # correct SSSR count 205: ok 5523 # ring membership passed 205: ok 5524 # correct ring bond data 205: ok 5525 # correct ring bond data 205: ok 5526 # correct ring bond data 205: ok 5527 # correct ring bond data 205: ok 5528 # correct ring bond data 205: ok 5529 # correct ring bond data 205: ok 5530 # correct ring bond data 205: ok 5531 # correct ring bond data 205: ok 5532 # correct ring bond data 205: ok 5533 # correct ring bond data 205: ok 5534 # correct ring bond data 205: ok 5535 # correct ring bond data 205: ok 5536 # correct ring bond data 205: ok 5537 # correct ring bond data 205: ok 5538 # correct ring bond data 205: ok 5539 # correct ring bond data 205: ok 5540 # correct ring bond data 205: ok 5541 # correct ring bond data 205: ok 5542 # correct ring bond data 205: ok 5543 # correct ring bond data 205: ok 5544 # SSSR size matches reference 205: ok 5545 # correct SSSR count 205: ok 5546 # ring membership passed 205: ok 5547 # correct SSSR count 205: ok 5548 # ring membership passed 205: ok 5549 # correct SSSR count 205: ok 5550 # ring membership passed 205: ok 5551 # correct SSSR count 205: ok 5552 # ring membership passed 205: ok 5553 # correct SSSR count 205: ok 5554 # ring membership passed 205: ok 5555 # correct SSSR count 205: ok 5556 # ring membership passed 205: ok 5557 # correct SSSR count 205: ok 5558 # ring membership passed 205: ok 5559 # correct SSSR count 205: ok 5560 # ring membership passed 205: ok 5561 # correct SSSR count 205: ok 5562 # ring membership passed 205: ok 5563 # correct SSSR count 205: ok 5564 # ring membership passed 205: ok 5565 # correct SSSR count 205: ok 5566 # ring membership passed 205: ok 5567 # correct SSSR count 205: ok 5568 # ring membership passed 205: ok 5569 # correct SSSR count 205: ok 5570 # ring membership passed 205: ok 5571 # correct SSSR count 205: ok 5572 # ring membership passed 205: ok 5573 # correct SSSR count 205: ok 5574 # ring membership passed 205: ok 5575 # correct SSSR count 205: ok 5576 # ring membership passed 205: ok 5577 # correct SSSR count 205: ok 5578 # ring membership passed 205: ok 5579 # correct SSSR count 205: ok 5580 # ring membership passed 205: ok 5581 # correct SSSR count 205: ok 5582 # ring membership passed 205: ok 5583 # correct SSSR count 205: ok 5584 # ring membership passed 205: ok 5585 # correct ring bond data 205: ok 5586 # correct ring bond data 205: ok 5587 # correct ring bond data 205: ok 5588 # correct ring bond data 205: ok 5589 # correct ring bond data 205: ok 5590 # correct ring bond data 205: ok 5591 # correct ring bond data 205: ok 5592 # correct ring bond data 205: ok 5593 # correct ring bond data 205: ok 5594 # correct ring bond data 205: ok 5595 # correct ring bond data 205: ok 5596 # correct ring bond data 205: ok 5597 # correct ring bond data 205: ok 5598 # correct ring bond data 205: ok 5599 # correct ring bond data 205: ok 5600 # correct ring bond data 205: ok 5601 # correct ring bond data 205: ok 5602 # correct ring bond data 205: ok 5603 # correct ring bond data 205: ok 5604 # correct ring bond data 205: ok 5605 # correct ring bond data 205: ok 5606 # SSSR size matches reference 205: ok 5607 # correct SSSR count 205: ok 5608 # ring membership passed 205: ok 5609 # correct SSSR count 205: ok 5610 # ring membership passed 205: ok 5611 # correct SSSR count 205: ok 5612 # ring membership passed 205: ok 5613 # correct SSSR count 205: ok 5614 # ring membership passed 205: ok 5615 # correct SSSR count 205: ok 5616 # ring membership passed 205: ok 5617 # correct SSSR count 205: ok 5618 # ring membership passed 205: ok 5619 # correct SSSR count 205: ok 5620 # ring membership passed 205: ok 5621 # correct SSSR count 205: ok 5622 # ring membership passed 205: ok 5623 # correct SSSR count 205: ok 5624 # ring membership passed 205: ok 5625 # correct SSSR count 205: ok 5626 # ring membership passed 205: ok 5627 # correct SSSR count 205: ok 5628 # ring membership passed 205: ok 5629 # correct SSSR count 205: ok 5630 # ring membership passed 205: ok 5631 # correct SSSR count 205: ok 5632 # ring membership passed 205: ok 5633 # correct SSSR count 205: ok 5634 # ring membership passed 205: ok 5635 # correct SSSR count 205: ok 5636 # ring membership passed 205: ok 5637 # correct SSSR count 205: ok 5638 # ring membership passed 205: ok 5639 # correct SSSR count 205: ok 5640 # ring membership passed 205: ok 5641 # correct SSSR count 205: ok 5642 # ring membership passed 205: ok 5643 # correct SSSR count 205: ok 5644 # ring membership passed 205: ok 5645 # correct SSSR count 205: ok 5646 # ring membership passed 205: ok 5647 # correct SSSR count 205: ok 5648 # ring membership passed 205: ok 5649 # correct ring bond data 205: ok 5650 # correct ring bond data 205: ok 5651 # correct ring bond data 205: ok 5652 # correct ring bond data 205: ok 5653 # correct ring bond data 205: ok 5654 # correct ring bond data 205: ok 5655 # correct ring bond data 205: ok 5656 # correct ring bond data 205: ok 5657 # correct ring bond data 205: ok 5658 # correct ring bond data 205: ok 5659 # correct ring bond data 205: ok 5660 # correct ring bond data 205: ok 5661 # correct ring bond data 205: ok 5662 # correct ring bond data 205: ok 5663 # correct ring bond data 205: ok 5664 # correct ring bond data 205: ok 5665 # correct ring bond data 205: ok 5666 # correct ring bond data 205: ok 5667 # correct ring bond data 205: ok 5668 # SSSR size matches reference 205: ok 5669 # correct SSSR count 205: ok 5670 # ring membership passed 205: ok 5671 # correct SSSR count 205: ok 5672 # ring membership passed 205: ok 5673 # correct SSSR count 205: ok 5674 # ring membership passed 205: ok 5675 # correct SSSR count 205: ok 5676 # ring membership passed 205: ok 5677 # correct SSSR count 205: ok 5678 # ring membership passed 205: ok 5679 # correct SSSR count 205: ok 5680 # ring membership passed 205: ok 5681 # correct SSSR count 205: ok 5682 # ring membership passed 205: ok 5683 # correct SSSR count 205: ok 5684 # ring membership passed 205: ok 5685 # correct SSSR count 205: ok 5686 # ring membership passed 205: ok 5687 # correct SSSR count 205: ok 5688 # ring membership passed 205: ok 5689 # correct SSSR count 205: ok 5690 # ring membership passed 205: ok 5691 # correct SSSR count 205: ok 5692 # ring membership passed 205: ok 5693 # correct SSSR count 205: ok 5694 # ring membership passed 205: ok 5695 # correct SSSR count 205: ok 5696 # ring membership passed 205: ok 5697 # correct SSSR count 205: ok 5698 # ring membership passed 205: ok 5699 # correct SSSR count 205: ok 5700 # ring membership passed 205: ok 5701 # correct SSSR count 205: ok 5702 # ring membership passed 205: ok 5703 # correct SSSR count 205: ok 5704 # ring membership passed 205: ok 5705 # correct SSSR count 205: ok 5706 # ring membership passed 205: ok 5707 # correct ring bond data 205: ok 5708 # correct ring bond data 205: ok 5709 # correct ring bond data 205: ok 5710 # correct ring bond data 205: ok 5711 # correct ring bond data 205: ok 5712 # correct ring bond data 205: ok 5713 # correct ring bond data 205: ok 5714 # correct ring bond data 205: ok 5715 # correct ring bond data 205: ok 5716 # correct ring bond data 205: ok 5717 # correct ring bond data 205: ok 5718 # correct ring bond data 205: ok 5719 # correct ring bond data 205: ok 5720 # correct ring bond data 205: ok 5721 # correct ring bond data 205: ok 5722 # correct ring bond data 205: ok 5723 # correct ring bond data 205: ok 5724 # correct ring bond data 205: ok 5725 # correct ring bond data 205: ok 5726 # correct ring bond data 205: ok 5727 # correct ring bond data 205: ok 5728 # correct ring bond data 205: ok 5729 # SSSR size matches reference 205: ok 5730 # correct SSSR count 205: ok 5731 # ring membership passed 205: ok 5732 # correct SSSR count 205: ok 5733 # ring membership passed 205: ok 5734 # correct SSSR count 205: ok 5735 # ring membership passed 205: ok 5736 # correct SSSR count 205: ok 5737 # ring membership passed 205: ok 5738 # correct SSSR count 205: ok 5739 # ring membership passed 205: ok 5740 # correct SSSR count 205: ok 5741 # ring membership passed 205: ok 5742 # correct SSSR count 205: ok 5743 # ring membership passed 205: ok 5744 # correct SSSR count 205: ok 5745 # ring membership passed 205: ok 5746 # correct SSSR count 205: ok 5747 # ring membership passed 205: ok 5748 # correct SSSR count 205: ok 5749 # ring membership passed 205: ok 5750 # correct SSSR count 205: ok 5751 # ring membership passed 205: ok 5752 # correct SSSR count 205: ok 5753 # ring membership passed 205: ok 5754 # correct SSSR count 205: ok 5755 # ring membership passed 205: ok 5756 # correct SSSR count 205: ok 5757 # ring membership passed 205: ok 5758 # correct SSSR count 205: ok 5759 # ring membership passed 205: ok 5760 # correct SSSR count 205: ok 5761 # ring membership passed 205: ok 5762 # correct SSSR count 205: ok 5763 # ring membership passed 205: ok 5764 # correct SSSR count 205: ok 5765 # ring membership passed 205: ok 5766 # correct SSSR count 205: ok 5767 # ring membership passed 205: ok 5768 # correct SSSR count 205: ok 5769 # ring membership passed 205: ok 5770 # correct SSSR count 205: ok 5771 # ring membership passed 205: ok 5772 # correct SSSR count 205: ok 5773 # ring membership passed 205: ok 5774 # correct ring bond data 205: ok 5775 # correct ring bond data 205: ok 5776 # correct ring bond data 205: ok 5777 # correct ring bond data 205: ok 5778 # correct ring bond data 205: ok 5779 # correct ring bond data 205: ok 5780 # correct ring bond data 205: ok 5781 # correct ring bond data 205: ok 5782 # correct ring bond data 205: ok 5783 # correct ring bond data 205: ok 5784 # correct ring bond data 205: ok 5785 # correct ring bond data 205: ok 5786 # correct ring bond data 205: ok 5787 # correct ring bond data 205: ok 5788 # SSSR size matches reference 205: ok 5789 # correct SSSR count 205: ok 5790 # ring membership passed 205: ok 5791 # correct SSSR count 205: ok 5792 # ring membership passed 205: ok 5793 # correct SSSR count 205: ok 5794 # ring membership passed 205: ok 5795 # correct SSSR count 205: ok 5796 # ring membership passed 205: ok 5797 # correct SSSR count 205: ok 5798 # ring membership passed 205: ok 5799 # correct SSSR count 205: ok 5800 # ring membership passed 205: ok 5801 # correct SSSR count 205: ok 5802 # ring membership passed 205: ok 5803 # correct SSSR count 205: ok 5804 # ring membership passed 205: ok 5805 # correct SSSR count 205: ok 5806 # ring membership passed 205: ok 5807 # correct SSSR count 205: ok 5808 # ring membership passed 205: ok 5809 # correct SSSR count 205: ok 5810 # ring membership passed 205: ok 5811 # correct SSSR count 205: ok 5812 # ring membership passed 205: ok 5813 # correct SSSR count 205: ok 5814 # ring membership passed 205: ok 5815 # correct SSSR count 205: ok 5816 # ring membership passed 205: ok 5817 # correct ring bond data 205: ok 5818 # correct ring bond data 205: ok 5819 # correct ring bond data 205: ok 5820 # correct ring bond data 205: ok 5821 # correct ring bond data 205: ok 5822 # correct ring bond data 205: ok 5823 # correct ring bond data 205: ok 5824 # correct ring bond data 205: ok 5825 # correct ring bond data 205: ok 5826 # correct ring bond data 205: ok 5827 # correct ring bond data 205: ok 5828 # correct ring bond data 205: ok 5829 # correct ring bond data 205: ok 5830 # correct ring bond data 205: ok 5831 # correct ring bond data 205: ok 5832 # correct ring bond data 205: ok 5833 # correct ring bond data 205: ok 5834 # correct ring bond data 205: ok 5835 # correct ring bond data 205: ok 5836 # correct ring bond data 205: ok 5837 # correct ring bond data 205: ok 5838 # correct ring bond data 205: ok 5839 # correct ring bond data 205: ok 5840 # correct ring bond data 205: ok 5841 # SSSR size matches reference 205: ok 5842 # correct SSSR count 205: ok 5843 # ring membership passed 205: ok 5844 # correct SSSR count 205: ok 5845 # ring membership passed 205: ok 5846 # correct SSSR count 205: ok 5847 # ring membership passed 205: ok 5848 # correct SSSR count 205: ok 5849 # ring membership passed 205: ok 5850 # correct SSSR count 205: ok 5851 # ring membership passed 205: ok 5852 # correct SSSR count 205: ok 5853 # ring membership passed 205: ok 5854 # correct SSSR count 205: ok 5855 # ring membership passed 205: ok 5856 # correct SSSR count 205: ok 5857 # ring membership passed 205: ok 5858 # correct SSSR count 205: ok 5859 # ring membership passed 205: ok 5860 # correct SSSR count 205: ok 5861 # ring membership passed 205: ok 5862 # correct SSSR count 205: ok 5863 # ring membership passed 205: ok 5864 # correct SSSR count 205: ok 5865 # ring membership passed 205: ok 5866 # correct SSSR count 205: ok 5867 # ring membership passed 205: ok 5868 # correct SSSR count 205: ok 5869 # ring membership passed 205: ok 5870 # correct SSSR count 205: ok 5871 # ring membership passed 205: ok 5872 # correct SSSR count 205: ok 5873 # ring membership passed 205: ok 5874 # correct SSSR count 205: ok 5875 # ring membership passed 205: ok 5876 # correct SSSR count 205: ok 5877 # ring membership passed 205: ok 5878 # correct SSSR count 205: ok 5879 # ring membership passed 205: ok 5880 # correct SSSR count 205: ok 5881 # ring membership passed 205: ok 5882 # correct SSSR count 205: ok 5883 # ring membership passed 205: ok 5884 # correct SSSR count 205: ok 5885 # ring membership passed 205: ok 5886 # correct SSSR count 205: ok 5887 # ring membership passed 205: ok 5888 # correct ring bond data 205: ok 5889 # correct ring bond data 205: ok 5890 # correct ring bond data 205: ok 5891 # correct ring bond data 205: ok 5892 # correct ring bond data 205: ok 5893 # correct ring bond data 205: ok 5894 # correct ring bond data 205: ok 5895 # correct ring bond data 205: ok 5896 # correct ring bond data 205: ok 5897 # correct ring bond data 205: ok 5898 # correct ring bond data 205: ok 5899 # correct ring bond data 205: ok 5900 # correct ring bond data 205: ok 5901 # correct ring bond data 205: ok 5902 # correct ring bond data 205: ok 5903 # correct ring bond data 205: ok 5904 # correct ring bond data 205: ok 5905 # correct ring bond data 205: ok 5906 # correct ring bond data 205: ok 5907 # SSSR size matches reference 205: ok 5908 # correct SSSR count 205: ok 5909 # ring membership passed 205: ok 5910 # correct SSSR count 205: ok 5911 # ring membership passed 205: ok 5912 # correct SSSR count 205: ok 5913 # ring membership passed 205: ok 5914 # correct SSSR count 205: ok 5915 # ring membership passed 205: ok 5916 # correct SSSR count 205: ok 5917 # ring membership passed 205: ok 5918 # correct SSSR count 205: ok 5919 # ring membership passed 205: ok 5920 # correct SSSR count 205: ok 5921 # ring membership passed 205: ok 5922 # correct SSSR count 205: ok 5923 # ring membership passed 205: ok 5924 # correct SSSR count 205: ok 5925 # ring membership passed 205: ok 5926 # correct SSSR count 205: ok 5927 # ring membership passed 205: ok 5928 # correct SSSR count 205: ok 5929 # ring membership passed 205: ok 5930 # correct SSSR count 205: ok 5931 # ring membership passed 205: ok 5932 # correct SSSR count 205: ok 5933 # ring membership passed 205: ok 5934 # correct SSSR count 205: ok 5935 # ring membership passed 205: ok 5936 # correct SSSR count 205: ok 5937 # ring membership passed 205: ok 5938 # correct SSSR count 205: ok 5939 # ring membership passed 205: ok 5940 # correct SSSR count 205: ok 5941 # ring membership passed 205: ok 5942 # correct SSSR count 205: ok 5943 # ring membership passed 205: ok 5944 # correct ring bond data 205: ok 5945 # correct ring bond data 205: ok 5946 # correct ring bond data 205: ok 5947 # correct ring bond data 205: ok 5948 # correct ring bond data 205: ok 5949 # correct ring bond data 205: ok 5950 # correct ring bond data 205: ok 5951 # correct ring bond data 205: ok 5952 # correct ring bond data 205: ok 5953 # correct ring bond data 205: ok 5954 # correct ring bond data 205: ok 5955 # correct ring bond data 205: ok 5956 # correct ring bond data 205: ok 5957 # correct ring bond data 205: ok 5958 # correct ring bond data 205: ok 5959 # correct ring bond data 205: ok 5960 # correct ring bond data 205: ok 5961 # correct ring bond data 205: ok 5962 # correct ring bond data 205: ok 5963 # correct ring bond data 205: ok 5964 # SSSR size matches reference 205: ok 5965 # correct SSSR count 205: ok 5966 # ring membership passed 205: ok 5967 # correct SSSR count 205: ok 5968 # ring membership passed 205: ok 5969 # correct SSSR count 205: ok 5970 # ring membership passed 205: ok 5971 # correct SSSR count 205: ok 5972 # ring membership passed 205: ok 5973 # correct SSSR count 205: ok 5974 # ring membership passed 205: ok 5975 # correct SSSR count 205: ok 5976 # ring membership passed 205: ok 5977 # correct SSSR count 205: ok 5978 # ring membership passed 205: ok 5979 # correct SSSR count 205: ok 5980 # ring membership passed 205: ok 5981 # correct SSSR count 205: ok 5982 # ring membership passed 205: ok 5983 # correct SSSR count 205: ok 5984 # ring membership passed 205: ok 5985 # correct SSSR count 205: ok 5986 # ring membership passed 205: ok 5987 # correct SSSR count 205: ok 5988 # ring membership passed 205: ok 5989 # correct SSSR count 205: ok 5990 # ring membership passed 205: ok 5991 # correct SSSR count 205: ok 5992 # ring membership passed 205: ok 5993 # correct SSSR count 205: ok 5994 # ring membership passed 205: ok 5995 # correct SSSR count 205: ok 5996 # ring membership passed 205: ok 5997 # correct SSSR count 205: ok 5998 # ring membership passed 205: ok 5999 # correct SSSR count 205: ok 6000 # ring membership passed 205: ok 6001 # correct ring bond data 205: ok 6002 # correct ring bond data 205: ok 6003 # correct ring bond data 205: ok 6004 # correct ring bond data 205: ok 6005 # correct ring bond data 205: ok 6006 # correct ring bond data 205: ok 6007 # correct ring bond data 205: ok 6008 # correct ring bond data 205: ok 6009 # correct ring bond data 205: ok 6010 # correct ring bond data 205: ok 6011 # correct ring bond data 205: ok 6012 # correct ring bond data 205: ok 6013 # correct ring bond data 205: ok 6014 # correct ring bond data 205: ok 6015 # correct ring bond data 205: ok 6016 # correct ring bond data 205: ok 6017 # correct ring bond data 205: ok 6018 # correct ring bond data 205: ok 6019 # correct ring bond data 205: ok 6020 # correct ring bond data 205: ok 6021 # correct ring bond data 205: ok 6022 # SSSR size matches reference 205: ok 6023 # correct SSSR count 205: ok 6024 # ring membership passed 205: ok 6025 # correct SSSR count 205: ok 6026 # ring membership passed 205: ok 6027 # correct SSSR count 205: ok 6028 # ring membership passed 205: ok 6029 # correct SSSR count 205: ok 6030 # ring membership passed 205: ok 6031 # correct SSSR count 205: ok 6032 # ring membership passed 205: ok 6033 # correct SSSR count 205: ok 6034 # ring membership passed 205: ok 6035 # correct SSSR count 205: ok 6036 # ring membership passed 205: ok 6037 # correct SSSR count 205: ok 6038 # ring membership passed 205: ok 6039 # correct SSSR count 205: ok 6040 # ring membership passed 205: ok 6041 # correct SSSR count 205: ok 6042 # ring membership passed 205: ok 6043 # correct SSSR count 205: ok 6044 # ring membership passed 205: ok 6045 # correct SSSR count 205: ok 6046 # ring membership passed 205: ok 6047 # correct SSSR count 205: ok 6048 # ring membership passed 205: ok 6049 # correct SSSR count 205: ok 6050 # ring membership passed 205: ok 6051 # correct SSSR count 205: ok 6052 # ring membership passed 205: ok 6053 # correct SSSR count 205: ok 6054 # ring membership passed 205: ok 6055 # correct SSSR count 205: ok 6056 # ring membership passed 205: ok 6057 # correct SSSR count 205: ok 6058 # ring membership passed 205: ok 6059 # correct SSSR count 205: ok 6060 # ring membership passed 205: ok 6061 # correct ring bond data 205: ok 6062 # correct ring bond data 205: ok 6063 # correct ring bond data 205: ok 6064 # correct ring bond data 205: ok 6065 # correct ring bond data 205: ok 6066 # correct ring bond data 205: ok 6067 # correct ring bond data 205: ok 6068 # correct ring bond data 205: ok 6069 # correct ring bond data 205: ok 6070 # correct ring bond data 205: ok 6071 # correct ring bond data 205: ok 6072 # correct ring bond data 205: ok 6073 # correct ring bond data 205: ok 6074 # correct ring bond data 205: ok 6075 # SSSR size matches reference 205: ok 6076 # correct SSSR count 205: ok 6077 # ring membership passed 205: ok 6078 # correct SSSR count 205: ok 6079 # ring membership passed 205: ok 6080 # correct SSSR count 205: ok 6081 # ring membership passed 205: ok 6082 # correct SSSR count 205: ok 6083 # ring membership passed 205: ok 6084 # correct SSSR count 205: ok 6085 # ring membership passed 205: ok 6086 # correct SSSR count 205: ok 6087 # ring membership passed 205: ok 6088 # correct SSSR count 205: ok 6089 # ring membership passed 205: ok 6090 # correct SSSR count 205: ok 6091 # ring membership passed 205: ok 6092 # correct SSSR count 205: ok 6093 # ring membership passed 205: ok 6094 # correct SSSR count 205: ok 6095 # ring membership passed 205: ok 6096 # correct SSSR count 205: ok 6097 # ring membership passed 205: ok 6098 # correct SSSR count 205: ok 6099 # ring membership passed 205: ok 6100 # correct SSSR count 205: ok 6101 # ring membership passed 205: ok 6102 # correct SSSR count 205: ok 6103 # ring membership passed 205: ok 6104 # correct ring bond data 205: ok 6105 # correct ring bond data 205: ok 6106 # correct ring bond data 205: ok 6107 # correct ring bond data 205: ok 6108 # correct ring bond data 205: ok 6109 # correct ring bond data 205: ok 6110 # correct ring bond data 205: ok 6111 # correct ring bond data 205: ok 6112 # correct ring bond data 205: ok 6113 # correct ring bond data 205: ok 6114 # correct ring bond data 205: ok 6115 # correct ring bond data 205: ok 6116 # correct ring bond data 205: ok 6117 # correct ring bond data 205: ok 6118 # SSSR size matches reference 205: ok 6119 # correct SSSR count 205: ok 6120 # ring membership passed 205: ok 6121 # correct SSSR count 205: ok 6122 # ring membership passed 205: ok 6123 # correct SSSR count 205: ok 6124 # ring membership passed 205: ok 6125 # correct SSSR count 205: ok 6126 # ring membership passed 205: ok 6127 # correct SSSR count 205: ok 6128 # ring membership passed 205: ok 6129 # correct SSSR count 205: ok 6130 # ring membership passed 205: ok 6131 # correct SSSR count 205: ok 6132 # ring membership passed 205: ok 6133 # correct SSSR count 205: ok 6134 # ring membership passed 205: ok 6135 # correct SSSR count 205: ok 6136 # ring membership passed 205: ok 6137 # correct SSSR count 205: ok 6138 # ring membership passed 205: ok 6139 # correct SSSR count 205: ok 6140 # ring membership passed 205: ok 6141 # correct SSSR count 205: ok 6142 # ring membership passed 205: ok 6143 # correct SSSR count 205: ok 6144 # ring membership passed 205: ok 6145 # correct SSSR count 205: ok 6146 # ring membership passed 205: ok 6147 # correct ring bond data 205: ok 6148 # correct ring bond data 205: ok 6149 # correct ring bond data 205: ok 6150 # correct ring bond data 205: ok 6151 # correct ring bond data 205: ok 6152 # correct ring bond data 205: ok 6153 # correct ring bond data 205: ok 6154 # correct ring bond data 205: ok 6155 # correct ring bond data 205: ok 6156 # correct ring bond data 205: ok 6157 # correct ring bond data 205: ok 6158 # correct ring bond data 205: ok 6159 # correct ring bond data 205: ok 6160 # correct ring bond data 205: ok 6161 # SSSR size matches reference 205: ok 6162 # correct SSSR count 205: ok 6163 # ring membership passed 205: ok 6164 # correct SSSR count 205: ok 6165 # ring membership passed 205: ok 6166 # correct SSSR count 205: ok 6167 # ring membership passed 205: ok 6168 # correct SSSR count 205: ok 6169 # ring membership passed 205: ok 6170 # correct SSSR count 205: ok 6171 # ring membership passed 205: ok 6172 # correct SSSR count 205: ok 6173 # ring membership passed 205: ok 6174 # correct SSSR count 205: ok 6175 # ring membership passed 205: ok 6176 # correct SSSR count 205: ok 6177 # ring membership passed 205: ok 6178 # correct SSSR count 205: ok 6179 # ring membership passed 205: ok 6180 # correct SSSR count 205: ok 6181 # ring membership passed 205: ok 6182 # correct SSSR count 205: ok 6183 # ring membership passed 205: ok 6184 # correct SSSR count 205: ok 6185 # ring membership passed 205: ok 6186 # correct SSSR count 205: ok 6187 # ring membership passed 205: ok 6188 # correct SSSR count 205: ok 6189 # ring membership passed 205: ok 6190 # correct ring bond data 205: ok 6191 # correct ring bond data 205: ok 6192 # correct ring bond data 205: ok 6193 # correct ring bond data 205: ok 6194 # correct ring bond data 205: ok 6195 # correct ring bond data 205: ok 6196 # correct ring bond data 205: ok 6197 # correct ring bond data 205: ok 6198 # correct ring bond data 205: ok 6199 # correct ring bond data 205: ok 6200 # correct ring bond data 205: ok 6201 # correct ring bond data 205: ok 6202 # SSSR size matches reference 205: ok 6203 # correct SSSR count 205: ok 6204 # ring membership passed 205: ok 6205 # correct SSSR count 205: ok 6206 # ring membership passed 205: ok 6207 # correct SSSR count 205: ok 6208 # ring membership passed 205: ok 6209 # correct SSSR count 205: ok 6210 # ring membership passed 205: ok 6211 # correct SSSR count 205: ok 6212 # ring membership passed 205: ok 6213 # correct SSSR count 205: ok 6214 # ring membership passed 205: ok 6215 # correct SSSR count 205: ok 6216 # ring membership passed 205: ok 6217 # correct SSSR count 205: ok 6218 # ring membership passed 205: ok 6219 # correct SSSR count 205: ok 6220 # ring membership passed 205: ok 6221 # correct SSSR count 205: ok 6222 # ring membership passed 205: ok 6223 # correct SSSR count 205: ok 6224 # ring membership passed 205: ok 6225 # correct SSSR count 205: ok 6226 # ring membership passed 205: ok 6227 # correct ring bond data 205: ok 6228 # correct ring bond data 205: ok 6229 # correct ring bond data 205: ok 6230 # correct ring bond data 205: ok 6231 # correct ring bond data 205: ok 6232 # correct ring bond data 205: ok 6233 # correct ring bond data 205: ok 6234 # correct ring bond data 205: ok 6235 # correct ring bond data 205: ok 6236 # correct ring bond data 205: ok 6237 # correct ring bond data 205: ok 6238 # correct ring bond data 205: ok 6239 # correct ring bond data 205: ok 6240 # correct ring bond data 205: ok 6241 # correct ring bond data 205: ok 6242 # correct ring bond data 205: ok 6243 # correct ring bond data 205: ok 6244 # correct ring bond data 205: ok 6245 # SSSR size matches reference 205: ok 6246 # correct SSSR count 205: ok 6247 # ring membership passed 205: ok 6248 # correct SSSR count 205: ok 6249 # ring membership passed 205: ok 6250 # correct SSSR count 205: ok 6251 # ring membership passed 205: ok 6252 # correct SSSR count 205: ok 6253 # ring membership passed 205: ok 6254 # correct SSSR count 205: ok 6255 # ring membership passed 205: ok 6256 # correct SSSR count 205: ok 6257 # ring membership passed 205: ok 6258 # correct SSSR count 205: ok 6259 # ring membership passed 205: ok 6260 # correct SSSR count 205: ok 6261 # ring membership passed 205: ok 6262 # correct SSSR count 205: ok 6263 # ring membership passed 205: ok 6264 # correct SSSR count 205: ok 6265 # ring membership passed 205: ok 6266 # correct SSSR count 205: ok 6267 # ring membership passed 205: ok 6268 # correct SSSR count 205: ok 6269 # ring membership passed 205: ok 6270 # correct SSSR count 205: ok 6271 # ring membership passed 205: ok 6272 # correct SSSR count 205: ok 6273 # ring membership passed 205: ok 6274 # correct SSSR count 205: ok 6275 # ring membership passed 205: ok 6276 # correct SSSR count 205: ok 6277 # ring membership passed 205: ok 6278 # correct SSSR count 205: ok 6279 # ring membership passed 205: ok 6280 # correct ring bond data 205: ok 6281 # correct ring bond data 205: ok 6282 # correct ring bond data 205: ok 6283 # correct ring bond data 205: ok 6284 # correct ring bond data 205: ok 6285 # correct ring bond data 205: ok 6286 # correct ring bond data 205: ok 6287 # correct ring bond data 205: ok 6288 # correct ring bond data 205: ok 6289 # correct ring bond data 205: ok 6290 # correct ring bond data 205: ok 6291 # correct ring bond data 205: ok 6292 # correct ring bond data 205: ok 6293 # correct ring bond data 205: ok 6294 # correct ring bond data 205: ok 6295 # correct ring bond data 205: ok 6296 # correct ring bond data 205: ok 6297 # correct ring bond data 205: ok 6298 # correct ring bond data 205: ok 6299 # correct ring bond data 205: ok 6300 # correct ring bond data 205: ok 6301 # correct ring bond data 205: ok 6302 # correct ring bond data 205: ok 6303 # correct ring bond data 205: ok 6304 # SSSR size matches reference 205: ok 6305 # correct SSSR count 205: ok 6306 # ring membership passed 205: ok 6307 # correct SSSR count 205: ok 6308 # ring membership passed 205: ok 6309 # correct SSSR count 205: ok 6310 # ring membership passed 205: ok 6311 # correct SSSR count 205: ok 6312 # ring membership passed 205: ok 6313 # correct SSSR count 205: ok 6314 # ring membership passed 205: ok 6315 # correct SSSR count 205: ok 6316 # ring membership passed 205: ok 6317 # correct SSSR count 205: ok 6318 # ring membership passed 205: ok 6319 # correct SSSR count 205: ok 6320 # ring membership passed 205: ok 6321 # correct SSSR count 205: ok 6322 # ring membership passed 205: ok 6323 # correct SSSR count 205: ok 6324 # ring membership passed 205: ok 6325 # correct SSSR count 205: ok 6326 # ring membership passed 205: ok 6327 # correct SSSR count 205: ok 6328 # ring membership passed 205: ok 6329 # correct SSSR count 205: ok 6330 # ring membership passed 205: ok 6331 # correct SSSR count 205: ok 6332 # ring membership passed 205: ok 6333 # correct SSSR count 205: ok 6334 # ring membership passed 205: ok 6335 # correct SSSR count 205: ok 6336 # ring membership passed 205: ok 6337 # correct SSSR count 205: ok 6338 # ring membership passed 205: ok 6339 # correct SSSR count 205: ok 6340 # ring membership passed 205: ok 6341 # correct SSSR count 205: ok 6342 # ring membership passed 205: ok 6343 # correct SSSR count 205: ok 6344 # ring membership passed 205: ok 6345 # correct SSSR count 205: ok 6346 # ring membership passed 205: ok 6347 # correct SSSR count 205: ok 6348 # ring membership passed 205: ok 6349 # correct SSSR count 205: ok 6350 # ring membership passed 205: ok 6351 # correct ring bond data 205: ok 6352 # correct ring bond data 205: ok 6353 # correct ring bond data 205: ok 6354 # correct ring bond data 205: ok 6355 # correct ring bond data 205: ok 6356 # correct ring bond data 205: ok 6357 # correct ring bond data 205: ok 6358 # correct ring bond data 205: ok 6359 # correct ring bond data 205: ok 6360 # correct ring bond data 205: ok 6361 # correct ring bond data 205: ok 6362 # correct ring bond data 205: ok 6363 # correct ring bond data 205: ok 6364 # correct ring bond data 205: ok 6365 # correct ring bond data 205: ok 6366 # correct ring bond data 205: ok 6367 # correct ring bond data 205: ok 6368 # correct ring bond data 205: ok 6369 # correct ring bond data 205: ok 6370 # correct ring bond data 205: ok 6371 # correct ring bond data 205: ok 6372 # SSSR size matches reference 205: ok 6373 # correct SSSR count 205: ok 6374 # ring membership passed 205: ok 6375 # correct SSSR count 205: ok 6376 # ring membership passed 205: ok 6377 # correct SSSR count 205: ok 6378 # ring membership passed 205: ok 6379 # correct SSSR count 205: ok 6380 # ring membership passed 205: ok 6381 # correct SSSR count 205: ok 6382 # ring membership passed 205: ok 6383 # correct SSSR count 205: ok 6384 # ring membership passed 205: ok 6385 # correct SSSR count 205: ok 6386 # ring membership passed 205: ok 6387 # correct SSSR count 205: ok 6388 # ring membership passed 205: ok 6389 # correct SSSR count 205: ok 6390 # ring membership passed 205: ok 6391 # correct SSSR count 205: ok 6392 # ring membership passed 205: ok 6393 # correct SSSR count 205: ok 6394 # ring membership passed 205: ok 6395 # correct SSSR count 205: ok 6396 # ring membership passed 205: ok 6397 # correct SSSR count 205: ok 6398 # ring membership passed 205: ok 6399 # correct SSSR count 205: ok 6400 # ring membership passed 205: ok 6401 # correct SSSR count 205: ok 6402 # ring membership passed 205: ok 6403 # correct SSSR count 205: ok 6404 # ring membership passed 205: ok 6405 # correct SSSR count 205: ok 6406 # ring membership passed 205: ok 6407 # correct SSSR count 205: ok 6408 # ring membership passed 205: ok 6409 # correct SSSR count 205: ok 6410 # ring membership passed 205: ok 6411 # correct SSSR count 205: ok 6412 # ring membership passed 205: ok 6413 # correct ring bond data 205: ok 6414 # correct ring bond data 205: ok 6415 # correct ring bond data 205: ok 6416 # correct ring bond data 205: ok 6417 # correct ring bond data 205: ok 6418 # correct ring bond data 205: ok 6419 # correct ring bond data 205: ok 6420 # correct ring bond data 205: ok 6421 # correct ring bond data 205: ok 6422 # correct ring bond data 205: ok 6423 # correct ring bond data 205: ok 6424 # correct ring bond data 205: ok 6425 # correct ring bond data 205: ok 6426 # correct ring bond data 205: ok 6427 # correct ring bond data 205: ok 6428 # correct ring bond data 205: ok 6429 # correct ring bond data 205: ok 6430 # correct ring bond data 205: ok 6431 # correct ring bond data 205: ok 6432 # correct ring bond data 205: ok 6433 # correct ring bond data 205: ok 6434 # correct ring bond data 205: ok 6435 # correct ring bond data 205: ok 6436 # correct ring bond data 205: ok 6437 # correct ring bond data 205: ok 6438 # correct ring bond data 205: ok 6439 # correct ring bond data 205: ok 6440 # SSSR size matches reference 205: ok 6441 # correct SSSR count 205: ok 6442 # ring membership passed 205: ok 6443 # correct SSSR count 205: ok 6444 # ring membership passed 205: ok 6445 # correct SSSR count 205: ok 6446 # ring membership passed 205: ok 6447 # correct SSSR count 205: ok 6448 # ring membership passed 205: ok 6449 # correct SSSR count 205: ok 6450 # ring membership passed 205: ok 6451 # correct SSSR count 205: ok 6452 # ring membership passed 205: ok 6453 # correct SSSR count 205: ok 6454 # ring membership passed 205: ok 6455 # correct SSSR count 205: ok 6456 # ring membership passed 205: ok 6457 # correct SSSR count 205: ok 6458 # ring membership passed 205: ok 6459 # correct SSSR count 205: ok 6460 # ring membership passed 205: ok 6461 # correct SSSR count 205: ok 6462 # ring membership passed 205: ok 6463 # correct SSSR count 205: ok 6464 # ring membership passed 205: ok 6465 # correct SSSR count 205: ok 6466 # ring membership passed 205: ok 6467 # correct SSSR count 205: ok 6468 # ring membership passed 205: ok 6469 # correct SSSR count 205: ok 6470 # ring membership passed 205: ok 6471 # correct SSSR count 205: ok 6472 # ring membership passed 205: ok 6473 # correct SSSR count 205: ok 6474 # ring membership passed 205: ok 6475 # correct SSSR count 205: ok 6476 # ring membership passed 205: ok 6477 # correct SSSR count 205: ok 6478 # ring membership passed 205: ok 6479 # correct SSSR count 205: ok 6480 # ring membership passed 205: ok 6481 # correct SSSR count 205: ok 6482 # ring membership passed 205: ok 6483 # correct SSSR count 205: ok 6484 # ring membership passed 205: ok 6485 # correct SSSR count 205: ok 6486 # ring membership passed 205: ok 6487 # correct SSSR count 205: ok 6488 # ring membership passed 205: ok 6489 # correct SSSR count 205: ok 6490 # ring membership passed 205: ok 6491 # correct ring bond data 205: ok 6492 # correct ring bond data 205: ok 6493 # correct ring bond data 205: ok 6494 # correct ring bond data 205: ok 6495 # correct ring bond data 205: ok 6496 # correct ring bond data 205: ok 6497 # correct ring bond data 205: ok 6498 # correct ring bond data 205: ok 6499 # correct ring bond data 205: ok 6500 # correct ring bond data 205: ok 6501 # correct ring bond data 205: ok 6502 # correct ring bond data 205: ok 6503 # correct ring bond data 205: ok 6504 # correct ring bond data 205: ok 6505 # correct ring bond data 205: ok 6506 # SSSR size matches reference 205: ok 6507 # correct SSSR count 205: ok 6508 # ring membership passed 205: ok 6509 # correct SSSR count 205: ok 6510 # ring membership passed 205: ok 6511 # correct SSSR count 205: ok 6512 # ring membership passed 205: ok 6513 # correct SSSR count 205: ok 6514 # ring membership passed 205: ok 6515 # correct SSSR count 205: ok 6516 # ring membership passed 205: ok 6517 # correct SSSR count 205: ok 6518 # ring membership passed 205: ok 6519 # correct SSSR count 205: ok 6520 # ring membership passed 205: ok 6521 # correct SSSR count 205: ok 6522 # ring membership passed 205: ok 6523 # correct SSSR count 205: ok 6524 # ring membership passed 205: ok 6525 # correct SSSR count 205: ok 6526 # ring membership passed 205: ok 6527 # correct SSSR count 205: ok 6528 # ring membership passed 205: ok 6529 # correct SSSR count 205: ok 6530 # ring membership passed 205: ok 6531 # correct SSSR count 205: ok 6532 # ring membership passed 205: ok 6533 # correct SSSR count 205: ok 6534 # ring membership passed 205: ok 6535 # correct SSSR count 205: ok 6536 # ring membership passed 205: ok 6537 # correct ring bond data 205: ok 6538 # correct ring bond data 205: ok 6539 # correct ring bond data 205: ok 6540 # correct ring bond data 205: ok 6541 # correct ring bond data 205: ok 6542 # correct ring bond data 205: ok 6543 # correct ring bond data 205: ok 6544 # correct ring bond data 205: ok 6545 # correct ring bond data 205: ok 6546 # correct ring bond data 205: ok 6547 # correct ring bond data 205: ok 6548 # correct ring bond data 205: ok 6549 # correct ring bond data 205: ok 6550 # correct ring bond data 205: ok 6551 # correct ring bond data 205: ok 6552 # correct ring bond data 205: ok 6553 # correct ring bond data 205: ok 6554 # correct ring bond data 205: ok 6555 # correct ring bond data 205: ok 6556 # correct ring bond data 205: ok 6557 # SSSR size matches reference 205: ok 6558 # correct SSSR count 205: ok 6559 # ring membership passed 205: ok 6560 # correct SSSR count 205: ok 6561 # ring membership passed 205: ok 6562 # correct SSSR count 205: ok 6563 # ring membership passed 205: ok 6564 # correct SSSR count 205: ok 6565 # ring membership passed 205: ok 6566 # correct SSSR count 205: ok 6567 # ring membership passed 205: ok 6568 # correct SSSR count 205: ok 6569 # ring membership passed 205: ok 6570 # correct SSSR count 205: ok 6571 # ring membership passed 205: ok 6572 # correct SSSR count 205: ok 6573 # ring membership passed 205: ok 6574 # correct SSSR count 205: ok 6575 # ring membership passed 205: ok 6576 # correct SSSR count 205: ok 6577 # ring membership passed 205: ok 6578 # correct SSSR count 205: ok 6579 # ring membership passed 205: ok 6580 # correct SSSR count 205: ok 6581 # ring membership passed 205: ok 6582 # correct SSSR count 205: ok 6583 # ring membership passed 205: ok 6584 # correct SSSR count 205: ok 6585 # ring membership passed 205: ok 6586 # correct SSSR count 205: ok 6587 # ring membership passed 205: ok 6588 # correct SSSR count 205: ok 6589 # ring membership passed 205: ok 6590 # correct SSSR count 205: ok 6591 # ring membership passed 205: ok 6592 # correct SSSR count 205: ok 6593 # ring membership passed 205: ok 6594 # correct SSSR count 205: ok 6595 # ring membership passed 205: ok 6596 # correct ring bond data 205: ok 6597 # correct ring bond data 205: ok 6598 # correct ring bond data 205: ok 6599 # correct ring bond data 205: ok 6600 # correct ring bond data 205: ok 6601 # correct ring bond data 205: ok 6602 # correct ring bond data 205: ok 6603 # correct ring bond data 205: ok 6604 # correct ring bond data 205: ok 6605 # correct ring bond data 205: ok 6606 # correct ring bond data 205: ok 6607 # correct ring bond data 205: ok 6608 # correct ring bond data 205: ok 6609 # correct ring bond data 205: ok 6610 # SSSR size matches reference 205: ok 6611 # correct SSSR count 205: ok 6612 # ring membership passed 205: ok 6613 # correct SSSR count 205: ok 6614 # ring membership passed 205: ok 6615 # correct SSSR count 205: ok 6616 # ring membership passed 205: ok 6617 # correct SSSR count 205: ok 6618 # ring membership passed 205: ok 6619 # correct SSSR count 205: ok 6620 # ring membership passed 205: ok 6621 # correct SSSR count 205: ok 6622 # ring membership passed 205: ok 6623 # correct SSSR count 205: ok 6624 # ring membership passed 205: ok 6625 # correct SSSR count 205: ok 6626 # ring membership passed 205: ok 6627 # correct SSSR count 205: ok 6628 # ring membership passed 205: ok 6629 # correct SSSR count 205: ok 6630 # ring membership passed 205: ok 6631 # correct SSSR count 205: ok 6632 # ring membership passed 205: ok 6633 # correct SSSR count 205: ok 6634 # ring membership passed 205: ok 6635 # correct SSSR count 205: ok 6636 # ring membership passed 205: ok 6637 # correct SSSR count 205: ok 6638 # ring membership passed 205: ok 6639 # correct ring bond data 205: ok 6640 # correct ring bond data 205: ok 6641 # correct ring bond data 205: ok 6642 # correct ring bond data 205: ok 6643 # correct ring bond data 205: ok 6644 # correct ring bond data 205: ok 6645 # correct ring bond data 205: ok 6646 # correct ring bond data 205: ok 6647 # correct ring bond data 205: ok 6648 # correct ring bond data 205: ok 6649 # correct ring bond data 205: ok 6650 # correct ring bond data 205: ok 6651 # correct ring bond data 205: ok 6652 # correct ring bond data 205: ok 6653 # SSSR size matches reference 205: ok 6654 # correct SSSR count 205: ok 6655 # ring membership passed 205: ok 6656 # correct SSSR count 205: ok 6657 # ring membership passed 205: ok 6658 # correct SSSR count 205: ok 6659 # ring membership passed 205: ok 6660 # correct SSSR count 205: ok 6661 # ring membership passed 205: ok 6662 # correct SSSR count 205: ok 6663 # ring membership passed 205: ok 6664 # correct SSSR count 205: ok 6665 # ring membership passed 205: ok 6666 # correct SSSR count 205: ok 6667 # ring membership passed 205: ok 6668 # correct SSSR count 205: ok 6669 # ring membership passed 205: ok 6670 # correct SSSR count 205: ok 6671 # ring membership passed 205: ok 6672 # correct SSSR count 205: ok 6673 # ring membership passed 205: ok 6674 # correct SSSR count 205: ok 6675 # ring membership passed 205: ok 6676 # correct SSSR count 205: ok 6677 # ring membership passed 205: ok 6678 # correct SSSR count 205: ok 6679 # ring membership passed 205: ok 6680 # correct SSSR count 205: ok 6681 # ring membership passed 205: ok 6682 # correct ring bond data 205: ok 6683 # correct ring bond data 205: ok 6684 # correct ring bond data 205: ok 6685 # correct ring bond data 205: ok 6686 # correct ring bond data 205: ok 6687 # correct ring bond data 205: ok 6688 # correct ring bond data 205: ok 6689 # correct ring bond data 205: ok 6690 # correct ring bond data 205: ok 6691 # correct ring bond data 205: ok 6692 # correct ring bond data 205: ok 6693 # correct ring bond data 205: ok 6694 # correct ring bond data 205: ok 6695 # correct ring bond data 205: ok 6696 # correct ring bond data 205: ok 6697 # correct ring bond data 205: ok 6698 # correct ring bond data 205: ok 6699 # SSSR size matches reference 205: ok 6700 # correct SSSR count 205: ok 6701 # ring membership passed 205: ok 6702 # correct SSSR count 205: ok 6703 # ring membership passed 205: ok 6704 # correct SSSR count 205: ok 6705 # ring membership passed 205: ok 6706 # correct SSSR count 205: ok 6707 # ring membership passed 205: ok 6708 # correct SSSR count 205: ok 6709 # ring membership passed 205: ok 6710 # correct SSSR count 205: ok 6711 # ring membership passed 205: ok 6712 # correct SSSR count 205: ok 6713 # ring membership passed 205: ok 6714 # correct SSSR count 205: ok 6715 # ring membership passed 205: ok 6716 # correct SSSR count 205: ok 6717 # ring membership passed 205: ok 6718 # correct SSSR count 205: ok 6719 # ring membership passed 205: ok 6720 # correct SSSR count 205: ok 6721 # ring membership passed 205: ok 6722 # correct SSSR count 205: ok 6723 # ring membership passed 205: ok 6724 # correct SSSR count 205: ok 6725 # ring membership passed 205: ok 6726 # correct SSSR count 205: ok 6727 # ring membership passed 205: ok 6728 # correct SSSR count 205: ok 6729 # ring membership passed 205: ok 6730 # correct SSSR count 205: ok 6731 # ring membership passed 205: ok 6732 # correct SSSR count 205: ok 6733 # ring membership passed 205: ok 6734 # correct ring bond data 205: ok 6735 # correct ring bond data 205: ok 6736 # correct ring bond data 205: ok 6737 # correct ring bond data 205: ok 6738 # correct ring bond data 205: ok 6739 # correct ring bond data 205: ok 6740 # correct ring bond data 205: ok 6741 # correct ring bond data 205: ok 6742 # correct ring bond data 205: ok 6743 # correct ring bond data 205: ok 6744 # correct ring bond data 205: ok 6745 # correct ring bond data 205: ok 6746 # correct ring bond data 205: ok 6747 # correct ring bond data 205: ok 6748 # correct ring bond data 205: ok 6749 # correct ring bond data 205: ok 6750 # correct ring bond data 205: ok 6751 # correct ring bond data 205: ok 6752 # correct ring bond data 205: ok 6753 # correct ring bond data 205: ok 6754 # correct ring bond data 205: ok 6755 # correct ring bond data 205: ok 6756 # correct ring bond data 205: ok 6757 # correct ring bond data 205: ok 6758 # correct ring bond data 205: ok 6759 # correct ring bond data 205: ok 6760 # correct ring bond data 205: ok 6761 # correct ring bond data 205: ok 6762 # SSSR size matches reference 205: ok 6763 # correct SSSR count 205: ok 6764 # ring membership passed 205: ok 6765 # correct SSSR count 205: ok 6766 # ring membership passed 205: ok 6767 # correct SSSR count 205: ok 6768 # ring membership passed 205: ok 6769 # correct SSSR count 205: ok 6770 # ring membership passed 205: ok 6771 # correct SSSR count 205: ok 6772 # ring membership passed 205: ok 6773 # correct SSSR count 205: ok 6774 # ring membership passed 205: ok 6775 # correct SSSR count 205: ok 6776 # ring membership passed 205: ok 6777 # correct SSSR count 205: ok 6778 # ring membership passed 205: ok 6779 # correct SSSR count 205: ok 6780 # ring membership passed 205: ok 6781 # correct SSSR count 205: ok 6782 # ring membership passed 205: ok 6783 # correct SSSR count 205: ok 6784 # ring membership passed 205: ok 6785 # correct SSSR count 205: ok 6786 # ring membership passed 205: ok 6787 # correct SSSR count 205: ok 6788 # ring membership passed 205: ok 6789 # correct SSSR count 205: ok 6790 # ring membership passed 205: ok 6791 # correct SSSR count 205: ok 6792 # ring membership passed 205: ok 6793 # correct SSSR count 205: ok 6794 # ring membership passed 205: ok 6795 # correct SSSR count 205: ok 6796 # ring membership passed 205: ok 6797 # correct SSSR count 205: ok 6798 # ring membership passed 205: ok 6799 # correct SSSR count 205: ok 6800 # ring membership passed 205: ok 6801 # correct SSSR count 205: ok 6802 # ring membership passed 205: ok 6803 # correct SSSR count 205: ok 6804 # ring membership passed 205: ok 6805 # correct SSSR count 205: ok 6806 # ring membership passed 205: ok 6807 # correct SSSR count 205: ok 6808 # ring membership passed 205: ok 6809 # correct SSSR count 205: ok 6810 # ring membership passed 205: ok 6811 # correct SSSR count 205: ok 6812 # ring membership passed 205: ok 6813 # correct SSSR count 205: ok 6814 # ring membership passed 205: ok 6815 # correct ring bond data 205: ok 6816 # correct ring bond data 205: ok 6817 # correct ring bond data 205: ok 6818 # correct ring bond data 205: ok 6819 # correct ring bond data 205: ok 6820 # correct ring bond data 205: ok 6821 # correct ring bond data 205: ok 6822 # correct ring bond data 205: ok 6823 # correct ring bond data 205: ok 6824 # correct ring bond data 205: ok 6825 # correct ring bond data 205: ok 6826 # correct ring bond data 205: ok 6827 # correct ring bond data 205: ok 6828 # correct ring bond data 205: ok 6829 # correct ring bond data 205: ok 6830 # correct ring bond data 205: ok 6831 # correct ring bond data 205: ok 6832 # correct ring bond data 205: ok 6833 # correct ring bond data 205: ok 6834 # correct ring bond data 205: ok 6835 # correct ring bond data 205: ok 6836 # correct ring bond data 205: ok 6837 # correct ring bond data 205: ok 6838 # correct ring bond data 205: ok 6839 # correct ring bond data 205: ok 6840 # correct ring bond data 205: ok 6841 # SSSR size matches reference 205: ok 6842 # correct SSSR count 205: ok 6843 # ring membership passed 205: ok 6844 # correct SSSR count 205: ok 6845 # ring membership passed 205: ok 6846 # correct SSSR count 205: ok 6847 # ring membership passed 205: ok 6848 # correct SSSR count 205: ok 6849 # ring membership passed 205: ok 6850 # correct SSSR count 205: ok 6851 # ring membership passed 205: ok 6852 # correct SSSR count 205: ok 6853 # ring membership passed 205: ok 6854 # correct SSSR count 205: ok 6855 # ring membership passed 205: ok 6856 # correct SSSR count 205: ok 6857 # ring membership passed 205: ok 6858 # correct SSSR count 205: ok 6859 # ring membership passed 205: ok 6860 # correct SSSR count 205: ok 6861 # ring membership passed 205: ok 6862 # correct SSSR count 205: ok 6863 # ring membership passed 205: ok 6864 # correct SSSR count 205: ok 6865 # ring membership passed 205: ok 6866 # correct SSSR count 205: ok 6867 # ring membership passed 205: ok 6868 # correct SSSR count 205: ok 6869 # ring membership passed 205: ok 6870 # correct SSSR count 205: ok 6871 # ring membership passed 205: ok 6872 # correct SSSR count 205: ok 6873 # ring membership passed 205: ok 6874 # correct SSSR count 205: ok 6875 # ring membership passed 205: ok 6876 # correct SSSR count 205: ok 6877 # ring membership passed 205: ok 6878 # correct SSSR count 205: ok 6879 # ring membership passed 205: ok 6880 # correct SSSR count 205: ok 6881 # ring membership passed 205: ok 6882 # correct SSSR count 205: ok 6883 # ring membership passed 205: ok 6884 # correct SSSR count 205: ok 6885 # ring membership passed 205: ok 6886 # correct SSSR count 205: ok 6887 # ring membership passed 205: ok 6888 # correct SSSR count 205: ok 6889 # ring membership passed 205: ok 6890 # correct ring bond data 205: ok 6891 # correct ring bond data 205: ok 6892 # correct ring bond data 205: ok 6893 # correct ring bond data 205: ok 6894 # correct ring bond data 205: ok 6895 # correct ring bond data 205: ok 6896 # correct ring bond data 205: ok 6897 # correct ring bond data 205: ok 6898 # correct ring bond data 205: ok 6899 # correct ring bond data 205: ok 6900 # correct ring bond data 205: ok 6901 # correct ring bond data 205: ok 6902 # correct ring bond data 205: ok 6903 # correct ring bond data 205: ok 6904 # SSSR size matches reference 205: ok 6905 # correct SSSR count 205: ok 6906 # ring membership passed 205: ok 6907 # correct SSSR count 205: ok 6908 # ring membership passed 205: ok 6909 # correct SSSR count 205: ok 6910 # ring membership passed 205: ok 6911 # correct SSSR count 205: ok 6912 # ring membership passed 205: ok 6913 # correct SSSR count 205: ok 6914 # ring membership passed 205: ok 6915 # correct SSSR count 205: ok 6916 # ring membership passed 205: ok 6917 # correct SSSR count 205: ok 6918 # ring membership passed 205: ok 6919 # correct SSSR count 205: ok 6920 # ring membership passed 205: ok 6921 # correct SSSR count 205: ok 6922 # ring membership passed 205: ok 6923 # correct SSSR count 205: ok 6924 # ring membership passed 205: ok 6925 # correct SSSR count 205: ok 6926 # ring membership passed 205: ok 6927 # correct SSSR count 205: ok 6928 # ring membership passed 205: ok 6929 # correct SSSR count 205: ok 6930 # ring membership passed 205: ok 6931 # correct SSSR count 205: ok 6932 # ring membership passed 205: ok 6933 # correct ring bond data 205: ok 6934 # correct ring bond data 205: ok 6935 # correct ring bond data 205: ok 6936 # correct ring bond data 205: ok 6937 # correct ring bond data 205: ok 6938 # correct ring bond data 205: ok 6939 # correct ring bond data 205: ok 6940 # correct ring bond data 205: ok 6941 # correct ring bond data 205: ok 6942 # correct ring bond data 205: ok 6943 # correct ring bond data 205: ok 6944 # correct ring bond data 205: ok 6945 # correct ring bond data 205: ok 6946 # correct ring bond data 205: ok 6947 # correct ring bond data 205: ok 6948 # correct ring bond data 205: ok 6949 # correct ring bond data 205: ok 6950 # correct ring bond data 205: ok 6951 # SSSR size matches reference 205: ok 6952 # correct SSSR count 205: ok 6953 # ring membership passed 205: ok 6954 # correct SSSR count 205: ok 6955 # ring membership passed 205: ok 6956 # correct SSSR count 205: ok 6957 # ring membership passed 205: ok 6958 # correct SSSR count 205: ok 6959 # ring membership passed 205: ok 6960 # correct SSSR count 205: ok 6961 # ring membership passed 205: ok 6962 # correct SSSR count 205: ok 6963 # ring membership passed 205: ok 6964 # correct SSSR count 205: ok 6965 # ring membership passed 205: ok 6966 # correct SSSR count 205: ok 6967 # ring membership passed 205: ok 6968 # correct SSSR count 205: ok 6969 # ring membership passed 205: ok 6970 # correct SSSR count 205: ok 6971 # ring membership passed 205: ok 6972 # correct SSSR count 205: ok 6973 # ring membership passed 205: ok 6974 # correct SSSR count 205: ok 6975 # ring membership passed 205: ok 6976 # correct SSSR count 205: ok 6977 # ring membership passed 205: ok 6978 # correct SSSR count 205: ok 6979 # ring membership passed 205: ok 6980 # correct SSSR count 205: ok 6981 # ring membership passed 205: ok 6982 # correct SSSR count 205: ok 6983 # ring membership passed 205: ok 6984 # correct SSSR count 205: ok 6985 # ring membership passed 205: ok 6986 # correct SSSR count 205: ok 6987 # ring membership passed 205: ok 6988 # correct ring bond data 205: ok 6989 # correct ring bond data 205: ok 6990 # correct ring bond data 205: ok 6991 # correct ring bond data 205: ok 6992 # correct ring bond data 205: ok 6993 # correct ring bond data 205: ok 6994 # correct ring bond data 205: ok 6995 # correct ring bond data 205: ok 6996 # correct ring bond data 205: ok 6997 # correct ring bond data 205: ok 6998 # correct ring bond data 205: ok 6999 # correct ring bond data 205: ok 7000 # correct ring bond data 205: ok 7001 # correct ring bond data 205: ok 7002 # correct ring bond data 205: ok 7003 # correct ring bond data 205: ok 7004 # correct ring bond data 205: ok 7005 # correct ring bond data 205: ok 7006 # correct ring bond data 205: ok 7007 # correct ring bond data 205: ok 7008 # correct ring bond data 205: ok 7009 # SSSR size matches reference 205: ok 7010 # correct SSSR count 205: ok 7011 # ring membership passed 205: ok 7012 # correct SSSR count 205: ok 7013 # ring membership passed 205: ok 7014 # correct SSSR count 205: ok 7015 # ring membership passed 205: ok 7016 # correct SSSR count 205: ok 7017 # ring membership passed 205: ok 7018 # correct SSSR count 205: ok 7019 # ring membership passed 205: ok 7020 # correct SSSR count 205: ok 7021 # ring membership passed 205: ok 7022 # correct SSSR count 205: ok 7023 # ring membership passed 205: ok 7024 # correct SSSR count 205: ok 7025 # ring membership passed 205: ok 7026 # correct SSSR count 205: ok 7027 # ring membership passed 205: ok 7028 # correct SSSR count 205: ok 7029 # ring membership passed 205: ok 7030 # correct SSSR count 205: ok 7031 # ring membership passed 205: ok 7032 # correct SSSR count 205: ok 7033 # ring membership passed 205: ok 7034 # correct SSSR count 205: ok 7035 # ring membership passed 205: ok 7036 # correct SSSR count 205: ok 7037 # ring membership passed 205: ok 7038 # correct SSSR count 205: ok 7039 # ring membership passed 205: ok 7040 # correct SSSR count 205: ok 7041 # ring membership passed 205: ok 7042 # correct SSSR count 205: ok 7043 # ring membership passed 205: ok 7044 # correct SSSR count 205: ok 7045 # ring membership passed 205: ok 7046 # correct SSSR count 205: ok 7047 # ring membership passed 205: ok 7048 # correct SSSR count 205: ok 7049 # ring membership passed 205: ok 7050 # correct ring bond data 205: ok 7051 # correct ring bond data 205: ok 7052 # correct ring bond data 205: ok 7053 # correct ring bond data 205: ok 7054 # correct ring bond data 205: ok 7055 # correct ring bond data 205: ok 7056 # correct ring bond data 205: ok 7057 # correct ring bond data 205: ok 7058 # correct ring bond data 205: ok 7059 # correct ring bond data 205: ok 7060 # correct ring bond data 205: ok 7061 # correct ring bond data 205: ok 7062 # correct ring bond data 205: ok 7063 # correct ring bond data 205: ok 7064 # correct ring bond data 205: ok 7065 # correct ring bond data 205: ok 7066 # correct ring bond data 205: ok 7067 # correct ring bond data 205: ok 7068 # correct ring bond data 205: ok 7069 # correct ring bond data 205: ok 7070 # correct ring bond data 205: ok 7071 # correct ring bond data 205: ok 7072 # correct ring bond data 205: ok 7073 # SSSR size matches reference 205: ok 7074 # correct SSSR count 205: ok 7075 # ring membership passed 205: ok 7076 # correct SSSR count 205: ok 7077 # ring membership passed 205: ok 7078 # correct SSSR count 205: ok 7079 # ring membership passed 205: ok 7080 # correct SSSR count 205: ok 7081 # ring membership passed 205: ok 7082 # correct SSSR count 205: ok 7083 # ring membership passed 205: ok 7084 # correct SSSR count 205: ok 7085 # ring membership passed 205: ok 7086 # correct SSSR count 205: ok 7087 # ring membership passed 205: ok 7088 # correct SSSR count 205: ok 7089 # ring membership passed 205: ok 7090 # correct SSSR count 205: ok 7091 # ring membership passed 205: ok 7092 # correct SSSR count 205: ok 7093 # ring membership passed 205: ok 7094 # correct SSSR count 205: ok 7095 # ring membership passed 205: ok 7096 # correct SSSR count 205: ok 7097 # ring membership passed 205: ok 7098 # correct SSSR count 205: ok 7099 # ring membership passed 205: ok 7100 # correct SSSR count 205: ok 7101 # ring membership passed 205: ok 7102 # correct SSSR count 205: ok 7103 # ring membership passed 205: ok 7104 # correct SSSR count 205: ok 7105 # ring membership passed 205: ok 7106 # correct SSSR count 205: ok 7107 # ring membership passed 205: ok 7108 # correct SSSR count 205: ok 7109 # ring membership passed 205: ok 7110 # correct SSSR count 205: ok 7111 # ring membership passed 205: ok 7112 # correct SSSR count 205: ok 7113 # ring membership passed 205: ok 7114 # correct ring bond data 205: ok 7115 # correct ring bond data 205: ok 7116 # correct ring bond data 205: ok 7117 # correct ring bond data 205: ok 7118 # correct ring bond data 205: ok 7119 # correct ring bond data 205: ok 7120 # correct ring bond data 205: ok 7121 # correct ring bond data 205: ok 7122 # correct ring bond data 205: ok 7123 # correct ring bond data 205: ok 7124 # correct ring bond data 205: ok 7125 # SSSR size matches reference 205: ok 7126 # correct SSSR count 205: ok 7127 # ring membership passed 205: ok 7128 # correct SSSR count 205: ok 7129 # ring membership passed 205: ok 7130 # correct SSSR count 205: ok 7131 # ring membership passed 205: ok 7132 # correct SSSR count 205: ok 7133 # ring membership passed 205: ok 7134 # correct SSSR count 205: ok 7135 # ring membership passed 205: ok 7136 # correct SSSR count 205: ok 7137 # ring membership passed 205: ok 7138 # correct SSSR count 205: ok 7139 # ring membership passed 205: ok 7140 # correct SSSR count 205: ok 7141 # ring membership passed 205: ok 7142 # correct SSSR count 205: ok 7143 # ring membership passed 205: ok 7144 # correct SSSR count 205: ok 7145 # ring membership passed 205: ok 7146 # correct SSSR count 205: ok 7147 # ring membership passed 205: ok 7148 # correct SSSR count 205: ok 7149 # ring membership passed 205: ok 7150 # correct ring bond data 205: ok 7151 # correct ring bond data 205: ok 7152 # correct ring bond data 205: ok 7153 # correct ring bond data 205: ok 7154 # correct ring bond data 205: ok 7155 # correct ring bond data 205: ok 7156 # correct ring bond data 205: ok 7157 # correct ring bond data 205: ok 7158 # correct ring bond data 205: ok 7159 # correct ring bond data 205: ok 7160 # correct ring bond data 205: ok 7161 # correct ring bond data 205: ok 7162 # correct ring bond data 205: ok 7163 # correct ring bond data 205: ok 7164 # correct ring bond data 205: ok 7165 # correct ring bond data 205: ok 7166 # correct ring bond data 205: ok 7167 # correct ring bond data 205: ok 7168 # correct ring bond data 205: ok 7169 # correct ring bond data 205: ok 7170 # correct ring bond data 205: ok 7171 # correct ring bond data 205: ok 7172 # correct ring bond data 205: ok 7173 # correct ring bond data 205: ok 7174 # correct ring bond data 205: ok 7175 # correct ring bond data 205: ok 7176 # correct ring bond data 205: ok 7177 # correct ring bond data 205: ok 7178 # correct ring bond data 205: ok 7179 # correct ring bond data 205: ok 7180 # SSSR size matches reference 205: ok 7181 # correct SSSR count 205: ok 7182 # ring membership passed 205: ok 7183 # correct SSSR count 205: ok 7184 # ring membership passed 205: ok 7185 # correct SSSR count 205: ok 7186 # ring membership passed 205: ok 7187 # correct SSSR count 205: ok 7188 # ring membership passed 205: ok 7189 # correct SSSR count 205: ok 7190 # ring membership passed 205: ok 7191 # correct SSSR count 205: ok 7192 # ring membership passed 205: ok 7193 # correct SSSR count 205: ok 7194 # ring membership passed 205: ok 7195 # correct SSSR count 205: ok 7196 # ring membership passed 205: ok 7197 # correct SSSR count 205: ok 7198 # ring membership passed 205: ok 7199 # correct SSSR count 205: ok 7200 # ring membership passed 205: ok 7201 # correct SSSR count 205: ok 7202 # ring membership passed 205: ok 7203 # correct SSSR count 205: ok 7204 # ring membership passed 205: ok 7205 # correct SSSR count 205: ok 7206 # ring membership passed 205: ok 7207 # correct SSSR count 205: ok 7208 # ring membership passed 205: ok 7209 # correct SSSR count 205: ok 7210 # ring membership passed 205: ok 7211 # correct SSSR count 205: ok 7212 # ring membership passed 205: ok 7213 # correct SSSR count 205: ok 7214 # ring membership passed 205: ok 7215 # correct SSSR count 205: ok 7216 # ring membership passed 205: ok 7217 # correct SSSR count 205: ok 7218 # ring membership passed 205: ok 7219 # correct SSSR count 205: ok 7220 # ring membership passed 205: ok 7221 # correct SSSR count 205: ok 7222 # ring membership passed 205: ok 7223 # correct SSSR count 205: ok 7224 # ring membership passed 205: ok 7225 # correct SSSR count 205: ok 7226 # ring membership passed 205: ok 7227 # correct SSSR count 205: ok 7228 # ring membership passed 205: ok 7229 # correct SSSR count 205: ok 7230 # ring membership passed 205: ok 7231 # correct SSSR count 205: ok 7232 # ring membership passed 205: ok 7233 # correct ring bond data 205: ok 7234 # correct ring bond data 205: ok 7235 # correct ring bond data 205: ok 7236 # correct ring bond data 205: ok 7237 # correct ring bond data 205: ok 7238 # correct ring bond data 205: ok 7239 # correct ring bond data 205: ok 7240 # correct ring bond data 205: ok 7241 # correct ring bond data 205: ok 7242 # correct ring bond data 205: ok 7243 # correct ring bond data 205: ok 7244 # correct ring bond data 205: ok 7245 # SSSR size matches reference 205: ok 7246 # correct SSSR count 205: ok 7247 # ring membership passed 205: ok 7248 # correct SSSR count 205: ok 7249 # ring membership passed 205: ok 7250 # correct SSSR count 205: ok 7251 # ring membership passed 205: ok 7252 # correct SSSR count 205: ok 7253 # ring membership passed 205: ok 7254 # correct SSSR count 205: ok 7255 # ring membership passed 205: ok 7256 # correct SSSR count 205: ok 7257 # ring membership passed 205: ok 7258 # correct SSSR count 205: ok 7259 # ring membership passed 205: ok 7260 # correct SSSR count 205: ok 7261 # ring membership passed 205: ok 7262 # correct SSSR count 205: ok 7263 # ring membership passed 205: ok 7264 # correct SSSR count 205: ok 7265 # ring membership passed 205: ok 7266 # correct SSSR count 205: ok 7267 # ring membership passed 205: ok 7268 # correct ring bond data 205: ok 7269 # correct ring bond data 205: ok 7270 # correct ring bond data 205: ok 7271 # correct ring bond data 205: ok 7272 # correct ring bond data 205: ok 7273 # correct ring bond data 205: ok 7274 # correct ring bond data 205: ok 7275 # correct ring bond data 205: ok 7276 # correct ring bond data 205: ok 7277 # correct ring bond data 205: ok 7278 # correct ring bond data 205: ok 7279 # correct ring bond data 205: ok 7280 # correct ring bond data 205: ok 7281 # correct ring bond data 205: ok 7282 # correct ring bond data 205: ok 7283 # correct ring bond data 205: ok 7284 # correct ring bond data 205: ok 7285 # correct ring bond data 205: ok 7286 # correct ring bond data 205: ok 7287 # correct ring bond data 205: ok 7288 # correct ring bond data 205: ok 7289 # correct ring bond data 205: ok 7290 # correct ring bond data 205: ok 7291 # SSSR size matches reference 205: ok 7292 # correct SSSR count 205: ok 7293 # ring membership passed 205: ok 7294 # correct SSSR count 205: ok 7295 # ring membership passed 205: ok 7296 # correct SSSR count 205: ok 7297 # ring membership passed 205: ok 7298 # correct SSSR count 205: ok 7299 # ring membership passed 205: ok 7300 # correct SSSR count 205: ok 7301 # ring membership passed 205: ok 7302 # correct SSSR count 205: ok 7303 # ring membership passed 205: ok 7304 # correct SSSR count 205: ok 7305 # ring membership passed 205: ok 7306 # correct SSSR count 205: ok 7307 # ring membership passed 205: ok 7308 # correct SSSR count 205: ok 7309 # ring membership passed 205: ok 7310 # correct SSSR count 205: ok 7311 # ring membership passed 205: ok 7312 # correct SSSR count 205: ok 7313 # ring membership passed 205: ok 7314 # correct SSSR count 205: ok 7315 # ring membership passed 205: ok 7316 # correct SSSR count 205: ok 7317 # ring membership passed 205: ok 7318 # correct SSSR count 205: ok 7319 # ring membership passed 205: ok 7320 # correct SSSR count 205: ok 7321 # ring membership passed 205: ok 7322 # correct SSSR count 205: ok 7323 # ring membership passed 205: ok 7324 # correct SSSR count 205: ok 7325 # ring membership passed 205: ok 7326 # correct SSSR count 205: ok 7327 # ring membership passed 205: ok 7328 # correct SSSR count 205: ok 7329 # ring membership passed 205: ok 7330 # correct SSSR count 205: ok 7331 # ring membership passed 205: ok 7332 # correct ring bond data 205: ok 7333 # correct ring bond data 205: ok 7334 # correct ring bond data 205: ok 7335 # correct ring bond data 205: ok 7336 # correct ring bond data 205: ok 7337 # correct ring bond data 205: ok 7338 # correct ring bond data 205: ok 7339 # correct ring bond data 205: ok 7340 # correct ring bond data 205: ok 7341 # correct ring bond data 205: ok 7342 # correct ring bond data 205: ok 7343 # correct ring bond data 205: ok 7344 # correct ring bond data 205: ok 7345 # SSSR size matches reference 205: ok 7346 # correct SSSR count 205: ok 7347 # ring membership passed 205: ok 7348 # correct SSSR count 205: ok 7349 # ring membership passed 205: ok 7350 # correct SSSR count 205: ok 7351 # ring membership passed 205: ok 7352 # correct SSSR count 205: ok 7353 # ring membership passed 205: ok 7354 # correct SSSR count 205: ok 7355 # ring membership passed 205: ok 7356 # correct SSSR count 205: ok 7357 # ring membership passed 205: ok 7358 # correct SSSR count 205: ok 7359 # ring membership passed 205: ok 7360 # correct SSSR count 205: ok 7361 # ring membership passed 205: ok 7362 # correct SSSR count 205: ok 7363 # ring membership passed 205: ok 7364 # correct SSSR count 205: ok 7365 # ring membership passed 205: ok 7366 # correct SSSR count 205: ok 7367 # ring membership passed 205: ok 7368 # correct SSSR count 205: ok 7369 # ring membership passed 205: ok 7370 # correct SSSR count 205: ok 7371 # ring membership passed 205: ok 7372 # correct SSSR count 205: ok 7373 # ring membership passed 205: ok 7374 # correct ring bond data 205: ok 7375 # correct ring bond data 205: ok 7376 # correct ring bond data 205: ok 7377 # correct ring bond data 205: ok 7378 # correct ring bond data 205: ok 7379 # correct ring bond data 205: ok 7380 # correct ring bond data 205: ok 7381 # correct ring bond data 205: ok 7382 # correct ring bond data 205: ok 7383 # correct ring bond data 205: ok 7384 # correct ring bond data 205: ok 7385 # correct ring bond data 205: ok 7386 # correct ring bond data 205: ok 7387 # correct ring bond data 205: ok 7388 # correct ring bond data 205: ok 7389 # correct ring bond data 205: ok 7390 # correct ring bond data 205: ok 7391 # correct ring bond data 205: ok 7392 # correct ring bond data 205: ok 7393 # correct ring bond data 205: ok 7394 # correct ring bond data 205: ok 7395 # correct ring bond data 205: ok 7396 # correct ring bond data 205: ok 7397 # correct ring bond data 205: ok 7398 # correct ring bond data 205: ok 7399 # correct ring bond data 205: ok 7400 # correct ring bond data 205: ok 7401 # SSSR size matches reference 205: ok 7402 # correct SSSR count 205: ok 7403 # ring membership passed 205: ok 7404 # correct SSSR count 205: ok 7405 # ring membership passed 205: ok 7406 # correct SSSR count 205: ok 7407 # ring membership passed 205: ok 7408 # correct SSSR count 205: ok 7409 # ring membership passed 205: ok 7410 # correct SSSR count 205: ok 7411 # ring membership passed 205: ok 7412 # correct SSSR count 205: ok 7413 # ring membership passed 205: ok 7414 # correct SSSR count 205: ok 7415 # ring membership passed 205: ok 7416 # correct SSSR count 205: ok 7417 # ring membership passed 205: ok 7418 # correct SSSR count 205: ok 7419 # ring membership passed 205: ok 7420 # correct SSSR count 205: ok 7421 # ring membership passed 205: ok 7422 # correct SSSR count 205: ok 7423 # ring membership passed 205: ok 7424 # correct SSSR count 205: ok 7425 # ring membership passed 205: ok 7426 # correct SSSR count 205: ok 7427 # ring membership passed 205: ok 7428 # correct SSSR count 205: ok 7429 # ring membership passed 205: ok 7430 # correct SSSR count 205: ok 7431 # ring membership passed 205: ok 7432 # correct SSSR count 205: ok 7433 # ring membership passed 205: ok 7434 # correct SSSR count 205: ok 7435 # ring membership passed 205: ok 7436 # correct SSSR count 205: ok 7437 # ring membership passed 205: ok 7438 # correct SSSR count 205: ok 7439 # ring membership passed 205: ok 7440 # correct SSSR count 205: ok 7441 # ring membership passed 205: ok 7442 # correct SSSR count 205: ok 7443 # ring membership passed 205: ok 7444 # correct SSSR count 205: ok 7445 # ring membership passed 205: ok 7446 # correct SSSR count 205: ok 7447 # ring membership passed 205: ok 7448 # correct SSSR count 205: ok 7449 # ring membership passed 205: ok 7450 # correct SSSR count 205: ok 7451 # ring membership passed 205: ok 7452 # correct SSSR count 205: ok 7453 # ring membership passed 205: ok 7454 # correct ring bond data 205: ok 7455 # correct ring bond data 205: ok 7456 # correct ring bond data 205: ok 7457 # correct ring bond data 205: ok 7458 # correct ring bond data 205: ok 7459 # correct ring bond data 205: ok 7460 # correct ring bond data 205: ok 7461 # correct ring bond data 205: ok 7462 # correct ring bond data 205: ok 7463 # correct ring bond data 205: ok 7464 # correct ring bond data 205: ok 7465 # correct ring bond data 205: ok 7466 # correct ring bond data 205: ok 7467 # correct ring bond data 205: ok 7468 # correct ring bond data 205: ok 7469 # correct ring bond data 205: ok 7470 # correct ring bond data 205: ok 7471 # correct ring bond data 205: ok 7472 # correct ring bond data 205: ok 7473 # correct ring bond data 205: ok 7474 # correct ring bond data 205: ok 7475 # correct ring bond data 205: ok 7476 # correct ring bond data 205: ok 7477 # correct ring bond data 205: ok 7478 # correct ring bond data 205: ok 7479 # correct ring bond data 205: ok 7480 # correct ring bond data 205: ok 7481 # SSSR size matches reference 205: ok 7482 # correct SSSR count 205: ok 7483 # ring membership passed 205: ok 7484 # correct SSSR count 205: ok 7485 # ring membership passed 205: ok 7486 # correct SSSR count 205: ok 7487 # ring membership passed 205: ok 7488 # correct SSSR count 205: ok 7489 # ring membership passed 205: ok 7490 # correct SSSR count 205: ok 7491 # ring membership passed 205: ok 7492 # correct SSSR count 205: ok 7493 # ring membership passed 205: ok 7494 # correct SSSR count 205: ok 7495 # ring membership passed 205: ok 7496 # correct SSSR count 205: ok 7497 # ring membership passed 205: ok 7498 # correct SSSR count 205: ok 7499 # ring membership passed 205: ok 7500 # correct SSSR count 205: ok 7501 # ring membership passed 205: ok 7502 # correct SSSR count 205: ok 7503 # ring membership passed 205: ok 7504 # correct SSSR count 205: ok 7505 # ring membership passed 205: ok 7506 # correct SSSR count 205: ok 7507 # ring membership passed 205: ok 7508 # correct SSSR count 205: ok 7509 # ring membership passed 205: ok 7510 # correct SSSR count 205: ok 7511 # ring membership passed 205: ok 7512 # correct SSSR count 205: ok 7513 # ring membership passed 205: ok 7514 # correct SSSR count 205: ok 7515 # ring membership passed 205: ok 7516 # correct SSSR count 205: ok 7517 # ring membership passed 205: ok 7518 # correct SSSR count 205: ok 7519 # ring membership passed 205: ok 7520 # correct SSSR count 205: ok 7521 # ring membership passed 205: ok 7522 # correct SSSR count 205: ok 7523 # ring membership passed 205: ok 7524 # correct SSSR count 205: ok 7525 # ring membership passed 205: ok 7526 # correct SSSR count 205: ok 7527 # ring membership passed 205: ok 7528 # correct ring bond data 205: ok 7529 # correct ring bond data 205: ok 7530 # correct ring bond data 205: ok 7531 # correct ring bond data 205: ok 7532 # correct ring bond data 205: ok 7533 # correct ring bond data 205: ok 7534 # correct ring bond data 205: ok 7535 # correct ring bond data 205: ok 7536 # correct ring bond data 205: ok 7537 # correct ring bond data 205: ok 7538 # correct ring bond data 205: ok 7539 # correct ring bond data 205: ok 7540 # correct ring bond data 205: ok 7541 # correct ring bond data 205: ok 7542 # correct ring bond data 205: ok 7543 # SSSR size matches reference 205: ok 7544 # correct SSSR count 205: ok 7545 # ring membership passed 205: ok 7546 # correct SSSR count 205: ok 7547 # ring membership passed 205: ok 7548 # correct SSSR count 205: ok 7549 # ring membership passed 205: ok 7550 # correct SSSR count 205: ok 7551 # ring membership passed 205: ok 7552 # correct SSSR count 205: ok 7553 # ring membership passed 205: ok 7554 # correct SSSR count 205: ok 7555 # ring membership passed 205: ok 7556 # correct SSSR count 205: ok 7557 # ring membership passed 205: ok 7558 # correct SSSR count 205: ok 7559 # ring membership passed 205: ok 7560 # correct SSSR count 205: ok 7561 # ring membership passed 205: ok 7562 # correct SSSR count 205: ok 7563 # ring membership passed 205: ok 7564 # correct SSSR count 205: ok 7565 # ring membership passed 205: ok 7566 # correct SSSR count 205: ok 7567 # ring membership passed 205: ok 7568 # correct SSSR count 205: ok 7569 # ring membership passed 205: ok 7570 # correct SSSR count 205: ok 7571 # ring membership passed 205: ok 7572 # correct ring bond data 205: ok 7573 # correct ring bond data 205: ok 7574 # correct ring bond data 205: ok 7575 # correct ring bond data 205: ok 7576 # correct ring bond data 205: ok 7577 # correct ring bond data 205: ok 7578 # correct ring bond data 205: ok 7579 # correct ring bond data 205: ok 7580 # correct ring bond data 205: ok 7581 # correct ring bond data 205: ok 7582 # correct ring bond data 205: ok 7583 # correct ring bond data 205: ok 7584 # correct ring bond data 205: ok 7585 # SSSR size matches reference 205: ok 7586 # correct SSSR count 205: ok 7587 # ring membership passed 205: ok 7588 # correct SSSR count 205: ok 7589 # ring membership passed 205: ok 7590 # correct SSSR count 205: ok 7591 # ring membership passed 205: ok 7592 # correct SSSR count 205: ok 7593 # ring membership passed 205: ok 7594 # correct SSSR count 205: ok 7595 # ring membership passed 205: ok 7596 # correct SSSR count 205: ok 7597 # ring membership passed 205: ok 7598 # correct SSSR count 205: ok 7599 # ring membership passed 205: ok 7600 # correct SSSR count 205: ok 7601 # ring membership passed 205: ok 7602 # correct SSSR count 205: ok 7603 # ring membership passed 205: ok 7604 # correct SSSR count 205: ok 7605 # ring membership passed 205: ok 7606 # correct SSSR count 205: ok 7607 # ring membership passed 205: ok 7608 # correct SSSR count 205: ok 7609 # ring membership passed 205: ok 7610 # correct SSSR count 205: ok 7611 # ring membership passed 205: ok 7612 # correct SSSR count 205: ok 7613 # ring membership passed 205: ok 7614 # correct ring bond data 205: ok 7615 # correct ring bond data 205: ok 7616 # correct ring bond data 205: ok 7617 # correct ring bond data 205: ok 7618 # correct ring bond data 205: ok 7619 # correct ring bond data 205: ok 7620 # correct ring bond data 205: ok 7621 # correct ring bond data 205: ok 7622 # correct ring bond data 205: ok 7623 # correct ring bond data 205: ok 7624 # correct ring bond data 205: ok 7625 # correct ring bond data 205: ok 7626 # correct ring bond data 205: ok 7627 # correct ring bond data 205: ok 7628 # correct ring bond data 205: ok 7629 # correct ring bond data 205: ok 7630 # correct ring bond data 205: ok 7631 # correct ring bond data 205: ok 7632 # correct ring bond data 205: ok 7633 # correct ring bond data 205: ok 7634 # correct ring bond data 205: ok 7635 # correct ring bond data 205: ok 7636 # correct ring bond data 205: ok 7637 # correct ring bond data 205: ok 7638 # correct ring bond data 205: ok 7639 # correct ring bond data 205: ok 7640 # correct ring bond data 205: ok 7641 # correct ring bond data 205: ok 7642 # correct ring bond data 205: ok 7643 # correct ring bond data 205: ok 7644 # correct ring bond data 205: ok 7645 # correct ring bond data 205: ok 7646 # correct ring bond data 205: ok 7647 # SSSR size matches reference 205: ok 7648 # correct SSSR count 205: ok 7649 # ring membership passed 205: ok 7650 # correct SSSR count 205: ok 7651 # ring membership passed 205: ok 7652 # correct SSSR count 205: ok 7653 # ring membership passed 205: ok 7654 # correct SSSR count 205: ok 7655 # ring membership passed 205: ok 7656 # correct SSSR count 205: ok 7657 # ring membership passed 205: ok 7658 # correct SSSR count 205: ok 7659 # ring membership passed 205: ok 7660 # correct SSSR count 205: ok 7661 # ring membership passed 205: ok 7662 # correct SSSR count 205: ok 7663 # ring membership passed 205: ok 7664 # correct SSSR count 205: ok 7665 # ring membership passed 205: ok 7666 # correct SSSR count 205: ok 7667 # ring membership passed 205: ok 7668 # correct SSSR count 205: ok 7669 # ring membership passed 205: ok 7670 # correct SSSR count 205: ok 7671 # ring membership passed 205: ok 7672 # correct SSSR count 205: ok 7673 # ring membership passed 205: ok 7674 # correct SSSR count 205: ok 7675 # ring membership passed 205: ok 7676 # correct SSSR count 205: ok 7677 # ring membership passed 205: ok 7678 # correct SSSR count 205: ok 7679 # ring membership passed 205: ok 7680 # correct SSSR count 205: ok 7681 # ring membership passed 205: ok 7682 # correct SSSR count 205: ok 7683 # ring membership passed 205: ok 7684 # correct SSSR count 205: ok 7685 # ring membership passed 205: ok 7686 # correct SSSR count 205: ok 7687 # ring membership passed 205: ok 7688 # correct SSSR count 205: ok 7689 # ring membership passed 205: ok 7690 # correct SSSR count 205: ok 7691 # ring membership passed 205: ok 7692 # correct SSSR count 205: ok 7693 # ring membership passed 205: ok 7694 # correct SSSR count 205: ok 7695 # ring membership passed 205: ok 7696 # correct SSSR count 205: ok 7697 # ring membership passed 205: ok 7698 # correct SSSR count 205: ok 7699 # ring membership passed 205: ok 7700 # correct SSSR count 205: ok 7701 # ring membership passed 205: ok 7702 # correct SSSR count 205: ok 7703 # ring membership passed 205: ok 7704 # correct SSSR count 205: ok 7705 # ring membership passed 205: ok 7706 # correct SSSR count 205: ok 7707 # ring membership passed 205: ok 7708 # correct ring bond data 205: ok 7709 # correct ring bond data 205: ok 7710 # correct ring bond data 205: ok 7711 # correct ring bond data 205: ok 7712 # correct ring bond data 205: ok 7713 # correct ring bond data 205: ok 7714 # correct ring bond data 205: ok 7715 # correct ring bond data 205: ok 7716 # correct ring bond data 205: ok 7717 # correct ring bond data 205: ok 7718 # correct ring bond data 205: ok 7719 # correct ring bond data 205: ok 7720 # correct ring bond data 205: ok 7721 # correct ring bond data 205: ok 7722 # correct ring bond data 205: ok 7723 # correct ring bond data 205: ok 7724 # correct ring bond data 205: ok 7725 # correct ring bond data 205: ok 7726 # correct ring bond data 205: ok 7727 # correct ring bond data 205: ok 7728 # correct ring bond data 205: ok 7729 # SSSR size matches reference 205: ok 7730 # correct SSSR count 205: ok 7731 # ring membership passed 205: ok 7732 # correct SSSR count 205: ok 7733 # ring membership passed 205: ok 7734 # correct SSSR count 205: ok 7735 # ring membership passed 205: ok 7736 # correct SSSR count 205: ok 7737 # ring membership passed 205: ok 7738 # correct SSSR count 205: ok 7739 # ring membership passed 205: ok 7740 # correct SSSR count 205: ok 7741 # ring membership passed 205: ok 7742 # correct SSSR count 205: ok 7743 # ring membership passed 205: ok 7744 # correct SSSR count 205: ok 7745 # ring membership passed 205: ok 7746 # correct SSSR count 205: ok 7747 # ring membership passed 205: ok 7748 # correct SSSR count 205: ok 7749 # ring membership passed 205: ok 7750 # correct SSSR count 205: ok 7751 # ring membership passed 205: ok 7752 # correct SSSR count 205: ok 7753 # ring membership passed 205: ok 7754 # correct SSSR count 205: ok 7755 # ring membership passed 205: ok 7756 # correct SSSR count 205: ok 7757 # ring membership passed 205: ok 7758 # correct SSSR count 205: ok 7759 # ring membership passed 205: ok 7760 # correct SSSR count 205: ok 7761 # ring membership passed 205: ok 7762 # correct SSSR count 205: ok 7763 # ring membership passed 205: ok 7764 # correct SSSR count 205: ok 7765 # ring membership passed 205: ok 7766 # correct SSSR count 205: ok 7767 # ring membership passed 205: ok 7768 # correct SSSR count 205: ok 7769 # ring membership passed 205: ok 7770 # correct ring bond data 205: ok 7771 # correct ring bond data 205: ok 7772 # correct ring bond data 205: ok 7773 # correct ring bond data 205: ok 7774 # correct ring bond data 205: ok 7775 # correct ring bond data 205: ok 7776 # correct ring bond data 205: ok 7777 # correct ring bond data 205: ok 7778 # correct ring bond data 205: ok 7779 # correct ring bond data 205: ok 7780 # correct ring bond data 205: ok 7781 # correct ring bond data 205: ok 7782 # correct ring bond data 205: ok 7783 # correct ring bond data 205: ok 7784 # correct ring bond data 205: ok 7785 # correct ring bond data 205: ok 7786 # correct ring bond data 205: ok 7787 # correct ring bond data 205: ok 7788 # correct ring bond data 205: ok 7789 # correct ring bond data 205: ok 7790 # correct ring bond data 205: ok 7791 # correct ring bond data 205: ok 7792 # correct ring bond data 205: ok 7793 # correct ring bond data 205: ok 7794 # correct ring bond data 205: ok 7795 # correct ring bond data 205: ok 7796 # correct ring bond data 205: ok 7797 # SSSR size matches reference 205: ok 7798 # correct SSSR count 205: ok 7799 # ring membership passed 205: ok 7800 # correct SSSR count 205: ok 7801 # ring membership passed 205: ok 7802 # correct SSSR count 205: ok 7803 # ring membership passed 205: ok 7804 # correct SSSR count 205: ok 7805 # ring membership passed 205: ok 7806 # correct SSSR count 205: ok 7807 # ring membership passed 205: ok 7808 # correct SSSR count 205: ok 7809 # ring membership passed 205: ok 7810 # correct SSSR count 205: ok 7811 # ring membership passed 205: ok 7812 # correct SSSR count 205: ok 7813 # ring membership passed 205: ok 7814 # correct SSSR count 205: ok 7815 # ring membership passed 205: ok 7816 # correct SSSR count 205: ok 7817 # ring membership passed 205: ok 7818 # correct SSSR count 205: ok 7819 # ring membership passed 205: ok 7820 # correct SSSR count 205: ok 7821 # ring membership passed 205: ok 7822 # correct SSSR count 205: ok 7823 # ring membership passed 205: ok 7824 # correct SSSR count 205: ok 7825 # ring membership passed 205: ok 7826 # correct SSSR count 205: ok 7827 # ring membership passed 205: ok 7828 # correct SSSR count 205: ok 7829 # ring membership passed 205: ok 7830 # correct SSSR count 205: ok 7831 # ring membership passed 205: ok 7832 # correct SSSR count 205: ok 7833 # ring membership passed 205: ok 7834 # correct SSSR count 205: ok 7835 # ring membership passed 205: ok 7836 # correct SSSR count 205: ok 7837 # ring membership passed 205: ok 7838 # correct SSSR count 205: ok 7839 # ring membership passed 205: ok 7840 # correct SSSR count 205: ok 7841 # ring membership passed 205: ok 7842 # correct SSSR count 205: ok 7843 # ring membership passed 205: ok 7844 # correct SSSR count 205: ok 7845 # ring membership passed 205: ok 7846 # correct SSSR count 205: ok 7847 # ring membership passed 205: ok 7848 # correct SSSR count 205: ok 7849 # ring membership passed 205: ok 7850 # correct ring bond data 205: ok 7851 # correct ring bond data 205: ok 7852 # correct ring bond data 205: ok 7853 # correct ring bond data 205: ok 7854 # correct ring bond data 205: ok 7855 # correct ring bond data 205: ok 7856 # correct ring bond data 205: ok 7857 # correct ring bond data 205: ok 7858 # correct ring bond data 205: ok 7859 # correct ring bond data 205: ok 7860 # correct ring bond data 205: ok 7861 # correct ring bond data 205: ok 7862 # correct ring bond data 205: ok 7863 # correct ring bond data 205: ok 7864 # correct ring bond data 205: ok 7865 # correct ring bond data 205: ok 7866 # correct ring bond data 205: ok 7867 # correct ring bond data 205: ok 7868 # correct ring bond data 205: ok 7869 # correct ring bond data 205: ok 7870 # correct ring bond data 205: ok 7871 # correct ring bond data 205: ok 7872 # correct ring bond data 205: ok 7873 # correct ring bond data 205: ok 7874 # correct ring bond data 205: ok 7875 # SSSR size matches reference 205: ok 7876 # correct SSSR count 205: ok 7877 # ring membership passed 205: ok 7878 # correct SSSR count 205: ok 7879 # ring membership passed 205: ok 7880 # correct SSSR count 205: ok 7881 # ring membership passed 205: ok 7882 # correct SSSR count 205: ok 7883 # ring membership passed 205: ok 7884 # correct SSSR count 205: ok 7885 # ring membership passed 205: ok 7886 # correct SSSR count 205: ok 7887 # ring membership passed 205: ok 7888 # correct SSSR count 205: ok 7889 # ring membership passed 205: ok 7890 # correct SSSR count 205: ok 7891 # ring membership passed 205: ok 7892 # correct SSSR count 205: ok 7893 # ring membership passed 205: ok 7894 # correct SSSR count 205: ok 7895 # ring membership passed 205: ok 7896 # correct SSSR count 205: ok 7897 # ring membership passed 205: ok 7898 # correct SSSR count 205: ok 7899 # ring membership passed 205: ok 7900 # correct SSSR count 205: ok 7901 # ring membership passed 205: ok 7902 # correct SSSR count 205: ok 7903 # ring membership passed 205: ok 7904 # correct SSSR count 205: ok 7905 # ring membership passed 205: ok 7906 # correct SSSR count 205: ok 7907 # ring membership passed 205: ok 7908 # correct SSSR count 205: ok 7909 # ring membership passed 205: ok 7910 # correct SSSR count 205: ok 7911 # ring membership passed 205: ok 7912 # correct SSSR count 205: ok 7913 # ring membership passed 205: ok 7914 # correct SSSR count 205: ok 7915 # ring membership passed 205: ok 7916 # correct SSSR count 205: ok 7917 # ring membership passed 205: ok 7918 # correct SSSR count 205: ok 7919 # ring membership passed 205: ok 7920 # correct SSSR count 205: ok 7921 # ring membership passed 205: ok 7922 # correct SSSR count 205: ok 7923 # ring membership passed 205: ok 7924 # correct ring bond data 205: ok 7925 # correct ring bond data 205: ok 7926 # correct ring bond data 205: ok 7927 # correct ring bond data 205: ok 7928 # correct ring bond data 205: ok 7929 # correct ring bond data 205: ok 7930 # correct ring bond data 205: ok 7931 # correct ring bond data 205: ok 7932 # correct ring bond data 205: ok 7933 # correct ring bond data 205: ok 7934 # correct ring bond data 205: ok 7935 # correct ring bond data 205: ok 7936 # correct ring bond data 205: ok 7937 # correct ring bond data 205: ok 7938 # correct ring bond data 205: ok 7939 # correct ring bond data 205: ok 7940 # correct ring bond data 205: ok 7941 # correct ring bond data 205: ok 7942 # correct ring bond data 205: ok 7943 # correct ring bond data 205: ok 7944 # correct ring bond data 205: ok 7945 # correct ring bond data 205: ok 7946 # correct ring bond data 205: ok 7947 # correct ring bond data 205: ok 7948 # correct ring bond data 205: ok 7949 # correct ring bond data 205: ok 7950 # correct ring bond data 205: ok 7951 # correct ring bond data 205: ok 7952 # correct ring bond data 205: ok 7953 # correct ring bond data 205: ok 7954 # correct ring bond data 205: ok 7955 # correct ring bond data 205: ok 7956 # correct ring bond data 205: ok 7957 # SSSR size matches reference 205: ok 7958 # correct SSSR count 205: ok 7959 # ring membership passed 205: ok 7960 # correct SSSR count 205: ok 7961 # ring membership passed 205: ok 7962 # correct SSSR count 205: ok 7963 # ring membership passed 205: ok 7964 # correct SSSR count 205: ok 7965 # ring membership passed 205: ok 7966 # correct SSSR count 205: ok 7967 # ring membership passed 205: ok 7968 # correct SSSR count 205: ok 7969 # ring membership passed 205: ok 7970 # correct SSSR count 205: ok 7971 # ring membership passed 205: ok 7972 # correct SSSR count 205: ok 7973 # ring membership passed 205: ok 7974 # correct SSSR count 205: ok 7975 # ring membership passed 205: ok 7976 # correct SSSR count 205: ok 7977 # ring membership passed 205: ok 7978 # correct SSSR count 205: ok 7979 # ring membership passed 205: ok 7980 # correct SSSR count 205: ok 7981 # ring membership passed 205: ok 7982 # correct SSSR count 205: ok 7983 # ring membership passed 205: ok 7984 # correct SSSR count 205: ok 7985 # ring membership passed 205: ok 7986 # correct SSSR count 205: ok 7987 # ring membership passed 205: ok 7988 # correct SSSR count 205: ok 7989 # ring membership passed 205: ok 7990 # correct SSSR count 205: ok 7991 # ring membership passed 205: ok 7992 # correct SSSR count 205: ok 7993 # ring membership passed 205: ok 7994 # correct SSSR count 205: ok 7995 # ring membership passed 205: ok 7996 # correct SSSR count 205: ok 7997 # ring membership passed 205: ok 7998 # correct SSSR count 205: ok 7999 # ring membership passed 205: ok 8000 # correct SSSR count 205: ok 8001 # ring membership passed 205: ok 8002 # correct SSSR count 205: ok 8003 # ring membership passed 205: ok 8004 # correct SSSR count 205: ok 8005 # ring membership passed 205: ok 8006 # correct SSSR count 205: ok 8007 # ring membership passed 205: ok 8008 # correct SSSR count 205: ok 8009 # ring membership passed 205: ok 8010 # correct SSSR count 205: ok 8011 # ring membership passed 205: ok 8012 # correct SSSR count 205: ok 8013 # ring membership passed 205: ok 8014 # correct SSSR count 205: ok 8015 # ring membership passed 205: ok 8016 # correct SSSR count 205: ok 8017 # ring membership passed 205: ok 8018 # correct SSSR count 205: ok 8019 # ring membership passed 205: ok 8020 # correct ring bond data 205: ok 8021 # correct ring bond data 205: ok 8022 # correct ring bond data 205: ok 8023 # correct ring bond data 205: ok 8024 # correct ring bond data 205: ok 8025 # correct ring bond data 205: ok 8026 # correct ring bond data 205: ok 8027 # correct ring bond data 205: ok 8028 # correct ring bond data 205: ok 8029 # correct ring bond data 205: ok 8030 # correct ring bond data 205: ok 8031 # correct ring bond data 205: ok 8032 # correct ring bond data 205: ok 8033 # correct ring bond data 205: ok 8034 # correct ring bond data 205: ok 8035 # correct ring bond data 205: ok 8036 # correct ring bond data 205: ok 8037 # correct ring bond data 205: ok 8038 # correct ring bond data 205: ok 8039 # correct ring bond data 205: ok 8040 # correct ring bond data 205: ok 8041 # correct ring bond data 205: ok 8042 # correct ring bond data 205: ok 8043 # correct ring bond data 205: ok 8044 # correct ring bond data 205: ok 8045 # SSSR size matches reference 205: ok 8046 # correct SSSR count 205: ok 8047 # ring membership passed 205: ok 8048 # correct SSSR count 205: ok 8049 # ring membership passed 205: ok 8050 # correct SSSR count 205: ok 8051 # ring membership passed 205: ok 8052 # correct SSSR count 205: ok 8053 # ring membership passed 205: ok 8054 # correct SSSR count 205: ok 8055 # ring membership passed 205: ok 8056 # correct SSSR count 205: ok 8057 # ring membership passed 205: ok 8058 # correct SSSR count 205: ok 8059 # ring membership passed 205: ok 8060 # correct SSSR count 205: ok 8061 # ring membership passed 205: ok 8062 # correct SSSR count 205: ok 8063 # ring membership passed 205: ok 8064 # correct SSSR count 205: ok 8065 # ring membership passed 205: ok 8066 # correct SSSR count 205: ok 8067 # ring membership passed 205: ok 8068 # correct SSSR count 205: ok 8069 # ring membership passed 205: ok 8070 # correct SSSR count 205: ok 8071 # ring membership passed 205: ok 8072 # correct SSSR count 205: ok 8073 # ring membership passed 205: ok 8074 # correct SSSR count 205: ok 8075 # ring membership passed 205: ok 8076 # correct SSSR count 205: ok 8077 # ring membership passed 205: ok 8078 # correct SSSR count 205: ok 8079 # ring membership passed 205: ok 8080 # correct SSSR count 205: ok 8081 # ring membership passed 205: ok 8082 # correct SSSR count 205: ok 8083 # ring membership passed 205: ok 8084 # correct SSSR count 205: ok 8085 # ring membership passed 205: ok 8086 # correct SSSR count 205: ok 8087 # ring membership passed 205: ok 8088 # correct SSSR count 205: ok 8089 # ring membership passed 205: ok 8090 # correct SSSR count 205: ok 8091 # ring membership passed 205: ok 8092 # correct SSSR count 205: ok 8093 # ring membership passed 205: ok 8094 # correct ring bond data 205: ok 8095 # correct ring bond data 205: ok 8096 # correct ring bond data 205: ok 8097 # correct ring bond data 205: ok 8098 # correct ring bond data 205: ok 8099 # correct ring bond data 205: ok 8100 # correct ring bond data 205: ok 8101 # correct ring bond data 205: ok 8102 # correct ring bond data 205: ok 8103 # correct ring bond data 205: ok 8104 # correct ring bond data 205: ok 8105 # correct ring bond data 205: ok 8106 # correct ring bond data 205: ok 8107 # correct ring bond data 205: ok 8108 # correct ring bond data 205: ok 8109 # correct ring bond data 205: ok 8110 # correct ring bond data 205: ok 8111 # correct ring bond data 205: ok 8112 # correct ring bond data 205: ok 8113 # correct ring bond data 205: ok 8114 # correct ring bond data 205: ok 8115 # correct ring bond data 205: ok 8116 # correct ring bond data 205: ok 8117 # correct ring bond data 205: ok 8118 # correct ring bond data 205: ok 8119 # correct ring bond data 205: ok 8120 # SSSR size matches reference 205: ok 8121 # correct SSSR count 205: ok 8122 # ring membership passed 205: ok 8123 # correct SSSR count 205: ok 8124 # ring membership passed 205: ok 8125 # correct SSSR count 205: ok 8126 # ring membership passed 205: ok 8127 # correct SSSR count 205: ok 8128 # ring membership passed 205: ok 8129 # correct SSSR count 205: ok 8130 # ring membership passed 205: ok 8131 # correct SSSR count 205: ok 8132 # ring membership passed 205: ok 8133 # correct SSSR count 205: ok 8134 # ring membership passed 205: ok 8135 # correct SSSR count 205: ok 8136 # ring membership passed 205: ok 8137 # correct SSSR count 205: ok 8138 # ring membership passed 205: ok 8139 # correct SSSR count 205: ok 8140 # ring membership passed 205: ok 8141 # correct SSSR count 205: ok 8142 # ring membership passed 205: ok 8143 # correct SSSR count 205: ok 8144 # ring membership passed 205: ok 8145 # correct SSSR count 205: ok 8146 # ring membership passed 205: ok 8147 # correct SSSR count 205: ok 8148 # ring membership passed 205: ok 8149 # correct SSSR count 205: ok 8150 # ring membership passed 205: ok 8151 # correct SSSR count 205: ok 8152 # ring membership passed 205: ok 8153 # correct SSSR count 205: ok 8154 # ring membership passed 205: ok 8155 # correct SSSR count 205: ok 8156 # ring membership passed 205: ok 8157 # correct SSSR count 205: ok 8158 # ring membership passed 205: ok 8159 # correct SSSR count 205: ok 8160 # ring membership passed 205: ok 8161 # correct SSSR count 205: ok 8162 # ring membership passed 205: ok 8163 # correct SSSR count 205: ok 8164 # ring membership passed 205: ok 8165 # correct SSSR count 205: ok 8166 # ring membership passed 205: ok 8167 # correct SSSR count 205: ok 8168 # ring membership passed 205: ok 8169 # correct SSSR count 205: ok 8170 # ring membership passed 205: ok 8171 # correct ring bond data 205: ok 8172 # correct ring bond data 205: ok 8173 # correct ring bond data 205: ok 8174 # correct ring bond data 205: ok 8175 # correct ring bond data 205: ok 8176 # correct ring bond data 205: ok 8177 # correct ring bond data 205: ok 8178 # correct ring bond data 205: ok 8179 # correct ring bond data 205: ok 8180 # correct ring bond data 205: ok 8181 # correct ring bond data 205: ok 8182 # correct ring bond data 205: ok 8183 # correct ring bond data 205: ok 8184 # correct ring bond data 205: ok 8185 # correct ring bond data 205: ok 8186 # correct ring bond data 205: ok 8187 # correct ring bond data 205: ok 8188 # correct ring bond data 205: ok 8189 # correct ring bond data 205: ok 8190 # correct ring bond data 205: ok 8191 # correct ring bond data 205: ok 8192 # correct ring bond data 205: ok 8193 # correct ring bond data 205: ok 8194 # correct ring bond data 205: ok 8195 # SSSR size matches reference 205: ok 8196 # correct SSSR count 205: ok 8197 # ring membership passed 205: ok 8198 # correct SSSR count 205: ok 8199 # ring membership passed 205: ok 8200 # correct SSSR count 205: ok 8201 # ring membership passed 205: ok 8202 # correct SSSR count 205: ok 8203 # ring membership passed 205: ok 8204 # correct SSSR count 205: ok 8205 # ring membership passed 205: ok 8206 # correct SSSR count 205: ok 8207 # ring membership passed 205: ok 8208 # correct SSSR count 205: ok 8209 # ring membership passed 205: ok 8210 # correct SSSR count 205: ok 8211 # ring membership passed 205: ok 8212 # correct SSSR count 205: ok 8213 # ring membership passed 205: ok 8214 # correct SSSR count 205: ok 8215 # ring membership passed 205: ok 8216 # correct SSSR count 205: ok 8217 # ring membership passed 205: ok 8218 # correct SSSR count 205: ok 8219 # ring membership passed 205: ok 8220 # correct SSSR count 205: ok 8221 # ring membership passed 205: ok 8222 # correct SSSR count 205: ok 8223 # ring membership passed 205: ok 8224 # correct SSSR count 205: ok 8225 # ring membership passed 205: ok 8226 # correct SSSR count 205: ok 8227 # ring membership passed 205: ok 8228 # correct SSSR count 205: ok 8229 # ring membership passed 205: ok 8230 # correct SSSR count 205: ok 8231 # ring membership passed 205: ok 8232 # correct SSSR count 205: ok 8233 # ring membership passed 205: ok 8234 # correct SSSR count 205: ok 8235 # ring membership passed 205: ok 8236 # correct SSSR count 205: ok 8237 # ring membership passed 205: ok 8238 # correct SSSR count 205: ok 8239 # ring membership passed 205: ok 8240 # correct SSSR count 205: ok 8241 # ring membership passed 205: ok 8242 # correct ring bond data 205: ok 8243 # correct ring bond data 205: ok 8244 # correct ring bond data 205: ok 8245 # correct ring bond data 205: ok 8246 # correct ring bond data 205: ok 8247 # correct ring bond data 205: ok 8248 # correct ring bond data 205: ok 8249 # correct ring bond data 205: ok 8250 # correct ring bond data 205: ok 8251 # correct ring bond data 205: ok 8252 # correct ring bond data 205: ok 8253 # correct ring bond data 205: ok 8254 # correct ring bond data 205: ok 8255 # correct ring bond data 205: ok 8256 # correct ring bond data 205: ok 8257 # correct ring bond data 205: ok 8258 # correct ring bond data 205: ok 8259 # correct ring bond data 205: ok 8260 # correct ring bond data 205: ok 8261 # SSSR size matches reference 205: ok 8262 # correct SSSR count 205: ok 8263 # ring membership passed 205: ok 8264 # correct SSSR count 205: ok 8265 # ring membership passed 205: ok 8266 # correct SSSR count 205: ok 8267 # ring membership passed 205: ok 8268 # correct SSSR count 205: ok 8269 # ring membership passed 205: ok 8270 # correct SSSR count 205: ok 8271 # ring membership passed 205: ok 8272 # correct SSSR count 205: ok 8273 # ring membership passed 205: ok 8274 # correct SSSR count 205: ok 8275 # ring membership passed 205: ok 8276 # correct SSSR count 205: ok 8277 # ring membership passed 205: ok 8278 # correct SSSR count 205: ok 8279 # ring membership passed 205: ok 8280 # correct SSSR count 205: ok 8281 # ring membership passed 205: ok 8282 # correct SSSR count 205: ok 8283 # ring membership passed 205: ok 8284 # correct SSSR count 205: ok 8285 # ring membership passed 205: ok 8286 # correct SSSR count 205: ok 8287 # ring membership passed 205: ok 8288 # correct SSSR count 205: ok 8289 # ring membership passed 205: ok 8290 # correct SSSR count 205: ok 8291 # ring membership passed 205: ok 8292 # correct SSSR count 205: ok 8293 # ring membership passed 205: ok 8294 # correct SSSR count 205: ok 8295 # ring membership passed 205: ok 8296 # correct SSSR count 205: ok 8297 # ring membership passed 205: ok 8298 # correct ring bond data 205: ok 8299 # correct ring bond data 205: ok 8300 # correct ring bond data 205: ok 8301 # correct ring bond data 205: ok 8302 # correct ring bond data 205: ok 8303 # correct ring bond data 205: ok 8304 # correct ring bond data 205: ok 8305 # correct ring bond data 205: ok 8306 # correct ring bond data 205: ok 8307 # correct ring bond data 205: ok 8308 # correct ring bond data 205: ok 8309 # correct ring bond data 205: ok 8310 # correct ring bond data 205: ok 8311 # correct ring bond data 205: ok 8312 # correct ring bond data 205: ok 8313 # correct ring bond data 205: ok 8314 # correct ring bond data 205: ok 8315 # correct ring bond data 205: ok 8316 # correct ring bond data 205: ok 8317 # SSSR size matches reference 205: ok 8318 # correct SSSR count 205: ok 8319 # ring membership passed 205: ok 8320 # correct SSSR count 205: ok 8321 # ring membership passed 205: ok 8322 # correct SSSR count 205: ok 8323 # ring membership passed 205: ok 8324 # correct SSSR count 205: ok 8325 # ring membership passed 205: ok 8326 # correct SSSR count 205: ok 8327 # ring membership passed 205: ok 8328 # correct SSSR count 205: ok 8329 # ring membership passed 205: ok 8330 # correct SSSR count 205: ok 8331 # ring membership passed 205: ok 8332 # correct SSSR count 205: ok 8333 # ring membership passed 205: ok 8334 # correct SSSR count 205: ok 8335 # ring membership passed 205: ok 8336 # correct SSSR count 205: ok 8337 # ring membership passed 205: ok 8338 # correct SSSR count 205: ok 8339 # ring membership passed 205: ok 8340 # correct SSSR count 205: ok 8341 # ring membership passed 205: ok 8342 # correct SSSR count 205: ok 8343 # ring membership passed 205: ok 8344 # correct SSSR count 205: ok 8345 # ring membership passed 205: ok 8346 # correct SSSR count 205: ok 8347 # ring membership passed 205: ok 8348 # correct SSSR count 205: ok 8349 # ring membership passed 205: ok 8350 # correct SSSR count 205: ok 8351 # ring membership passed 205: ok 8352 # correct SSSR count 205: ok 8353 # ring membership passed 205: ok 8354 # correct ring bond data 205: ok 8355 # correct ring bond data 205: ok 8356 # correct ring bond data 205: ok 8357 # correct ring bond data 205: ok 8358 # correct ring bond data 205: ok 8359 # correct ring bond data 205: ok 8360 # correct ring bond data 205: ok 8361 # correct ring bond data 205: ok 8362 # correct ring bond data 205: ok 8363 # correct ring bond data 205: ok 8364 # correct ring bond data 205: ok 8365 # correct ring bond data 205: ok 8366 # correct ring bond data 205: ok 8367 # correct ring bond data 205: ok 8368 # correct ring bond data 205: ok 8369 # correct ring bond data 205: ok 8370 # correct ring bond data 205: ok 8371 # correct ring bond data 205: ok 8372 # correct ring bond data 205: ok 8373 # correct ring bond data 205: ok 8374 # correct ring bond data 205: ok 8375 # SSSR size matches reference 205: ok 8376 # correct SSSR count 205: ok 8377 # ring membership passed 205: ok 8378 # correct SSSR count 205: ok 8379 # ring membership passed 205: ok 8380 # correct SSSR count 205: ok 8381 # ring membership passed 205: ok 8382 # correct SSSR count 205: ok 8383 # ring membership passed 205: ok 8384 # correct SSSR count 205: ok 8385 # ring membership passed 205: ok 8386 # correct SSSR count 205: ok 8387 # ring membership passed 205: ok 8388 # correct SSSR count 205: ok 8389 # ring membership passed 205: ok 8390 # correct SSSR count 205: ok 8391 # ring membership passed 205: ok 8392 # correct SSSR count 205: ok 8393 # ring membership passed 205: ok 8394 # correct SSSR count 205: ok 8395 # ring membership passed 205: ok 8396 # correct SSSR count 205: ok 8397 # ring membership passed 205: ok 8398 # correct SSSR count 205: ok 8399 # ring membership passed 205: ok 8400 # correct SSSR count 205: ok 8401 # ring membership passed 205: ok 8402 # correct SSSR count 205: ok 8403 # ring membership passed 205: ok 8404 # correct SSSR count 205: ok 8405 # ring membership passed 205: ok 8406 # correct SSSR count 205: ok 8407 # ring membership passed 205: ok 8408 # correct SSSR count 205: ok 8409 # ring membership passed 205: ok 8410 # correct SSSR count 205: ok 8411 # ring membership passed 205: ok 8412 # correct SSSR count 205: ok 8413 # ring membership passed 205: ok 8414 # correct SSSR count 205: ok 8415 # ring membership passed 205: ok 8416 # correct ring bond data 205: ok 8417 # correct ring bond data 205: ok 8418 # correct ring bond data 205: ok 8419 # correct ring bond data 205: ok 8420 # correct ring bond data 205: ok 8421 # correct ring bond data 205: ok 8422 # correct ring bond data 205: ok 8423 # correct ring bond data 205: ok 8424 # correct ring bond data 205: ok 8425 # correct ring bond data 205: ok 8426 # correct ring bond data 205: ok 8427 # correct ring bond data 205: ok 8428 # correct ring bond data 205: ok 8429 # SSSR size matches reference 205: ok 8430 # correct SSSR count 205: ok 8431 # ring membership passed 205: ok 8432 # correct SSSR count 205: ok 8433 # ring membership passed 205: ok 8434 # correct SSSR count 205: ok 8435 # ring membership passed 205: ok 8436 # correct SSSR count 205: ok 8437 # ring membership passed 205: ok 8438 # correct SSSR count 205: ok 8439 # ring membership passed 205: ok 8440 # correct SSSR count 205: ok 8441 # ring membership passed 205: ok 8442 # correct SSSR count 205: ok 8443 # ring membership passed 205: ok 8444 # correct SSSR count 205: ok 8445 # ring membership passed 205: ok 8446 # correct SSSR count 205: ok 8447 # ring membership passed 205: ok 8448 # correct SSSR count 205: ok 8449 # ring membership passed 205: ok 8450 # correct SSSR count 205: ok 8451 # ring membership passed 205: ok 8452 # correct SSSR count 205: ok 8453 # ring membership passed 205: ok 8454 # correct SSSR count 205: ok 8455 # ring membership passed 205: ok 8456 # correct ring bond data 205: ok 8457 # correct ring bond data 205: ok 8458 # correct ring bond data 205: ok 8459 # correct ring bond data 205: ok 8460 # correct ring bond data 205: ok 8461 # correct ring bond data 205: ok 8462 # correct ring bond data 205: ok 8463 # correct ring bond data 205: ok 8464 # correct ring bond data 205: ok 8465 # correct ring bond data 205: ok 8466 # correct ring bond data 205: ok 8467 # correct ring bond data 205: ok 8468 # correct ring bond data 205: ok 8469 # correct ring bond data 205: ok 8470 # correct ring bond data 205: ok 8471 # correct ring bond data 205: ok 8472 # correct ring bond data 205: ok 8473 # correct ring bond data 205: ok 8474 # correct ring bond data 205: ok 8475 # SSSR size matches reference 205: ok 8476 # correct SSSR count 205: ok 8477 # ring membership passed 205: ok 8478 # correct SSSR count 205: ok 8479 # ring membership passed 205: ok 8480 # correct SSSR count 205: ok 8481 # ring membership passed 205: ok 8482 # correct SSSR count 205: ok 8483 # ring membership passed 205: ok 8484 # correct SSSR count 205: ok 8485 # ring membership passed 205: ok 8486 # correct SSSR count 205: ok 8487 # ring membership passed 205: ok 8488 # correct SSSR count 205: ok 8489 # ring membership passed 205: ok 8490 # correct SSSR count 205: ok 8491 # ring membership passed 205: ok 8492 # correct SSSR count 205: ok 8493 # ring membership passed 205: ok 8494 # correct SSSR count 205: ok 8495 # ring membership passed 205: ok 8496 # correct SSSR count 205: ok 8497 # ring membership passed 205: ok 8498 # correct SSSR count 205: ok 8499 # ring membership passed 205: ok 8500 # correct SSSR count 205: ok 8501 # ring membership passed 205: ok 8502 # correct SSSR count 205: ok 8503 # ring membership passed 205: ok 8504 # correct SSSR count 205: ok 8505 # ring membership passed 205: ok 8506 # correct SSSR count 205: ok 8507 # ring membership passed 205: ok 8508 # correct SSSR count 205: ok 8509 # ring membership passed 205: ok 8510 # correct SSSR count 205: ok 8511 # ring membership passed 205: ok 8512 # correct ring bond data 205: ok 8513 # correct ring bond data 205: ok 8514 # correct ring bond data 205: ok 8515 # correct ring bond data 205: ok 8516 # correct ring bond data 205: ok 8517 # correct ring bond data 205: ok 8518 # correct ring bond data 205: ok 8519 # correct ring bond data 205: ok 8520 # correct ring bond data 205: ok 8521 # correct ring bond data 205: ok 8522 # correct ring bond data 205: ok 8523 # correct ring bond data 205: ok 8524 # correct ring bond data 205: ok 8525 # correct ring bond data 205: ok 8526 # correct ring bond data 205: ok 8527 # correct ring bond data 205: ok 8528 # SSSR size matches reference 205: ok 8529 # correct SSSR count 205: ok 8530 # ring membership passed 205: ok 8531 # correct SSSR count 205: ok 8532 # ring membership passed 205: ok 8533 # correct SSSR count 205: ok 8534 # ring membership passed 205: ok 8535 # correct SSSR count 205: ok 8536 # ring membership passed 205: ok 8537 # correct SSSR count 205: ok 8538 # ring membership passed 205: ok 8539 # correct SSSR count 205: ok 8540 # ring membership passed 205: ok 8541 # correct SSSR count 205: ok 8542 # ring membership passed 205: ok 8543 # correct SSSR count 205: ok 8544 # ring membership passed 205: ok 8545 # correct SSSR count 205: ok 8546 # ring membership passed 205: ok 8547 # correct SSSR count 205: ok 8548 # ring membership passed 205: ok 8549 # correct SSSR count 205: ok 8550 # ring membership passed 205: ok 8551 # correct SSSR count 205: ok 8552 # ring membership passed 205: ok 8553 # correct SSSR count 205: ok 8554 # ring membership passed 205: ok 8555 # correct SSSR count 205: ok 8556 # ring membership passed 205: ok 8557 # correct SSSR count 205: ok 8558 # ring membership passed 205: ok 8559 # correct ring bond data 205: ok 8560 # correct ring bond data 205: ok 8561 # correct ring bond data 205: ok 8562 # correct ring bond data 205: ok 8563 # correct ring bond data 205: ok 8564 # correct ring bond data 205: ok 8565 # correct ring bond data 205: ok 8566 # correct ring bond data 205: ok 8567 # correct ring bond data 205: ok 8568 # correct ring bond data 205: ok 8569 # correct ring bond data 205: ok 8570 # correct ring bond data 205: ok 8571 # correct ring bond data 205: ok 8572 # correct ring bond data 205: ok 8573 # correct ring bond data 205: ok 8574 # correct ring bond data 205: ok 8575 # correct ring bond data 205: ok 8576 # correct ring bond data 205: ok 8577 # correct ring bond data 205: ok 8578 # SSSR size matches reference 205: ok 8579 # correct SSSR count 205: ok 8580 # ring membership passed 205: ok 8581 # correct SSSR count 205: ok 8582 # ring membership passed 205: ok 8583 # correct SSSR count 205: ok 8584 # ring membership passed 205: ok 8585 # correct SSSR count 205: ok 8586 # ring membership passed 205: ok 8587 # correct SSSR count 205: ok 8588 # ring membership passed 205: ok 8589 # correct SSSR count 205: ok 8590 # ring membership passed 205: ok 8591 # correct SSSR count 205: ok 8592 # ring membership passed 205: ok 8593 # correct SSSR count 205: ok 8594 # ring membership passed 205: ok 8595 # correct SSSR count 205: ok 8596 # ring membership passed 205: ok 8597 # correct SSSR count 205: ok 8598 # ring membership passed 205: ok 8599 # correct SSSR count 205: ok 8600 # ring membership passed 205: ok 8601 # correct SSSR count 205: ok 8602 # ring membership passed 205: ok 8603 # correct SSSR count 205: ok 8604 # ring membership passed 205: ok 8605 # correct SSSR count 205: ok 8606 # ring membership passed 205: ok 8607 # correct SSSR count 205: ok 8608 # ring membership passed 205: ok 8609 # correct SSSR count 205: ok 8610 # ring membership passed 205: ok 8611 # correct SSSR count 205: ok 8612 # ring membership passed 205: ok 8613 # correct SSSR count 205: ok 8614 # ring membership passed 205: ok 8615 # correct ring bond data 205: ok 8616 # correct ring bond data 205: ok 8617 # correct ring bond data 205: ok 8618 # correct ring bond data 205: ok 8619 # correct ring bond data 205: ok 8620 # correct ring bond data 205: ok 8621 # correct ring bond data 205: ok 8622 # correct ring bond data 205: ok 8623 # correct ring bond data 205: ok 8624 # correct ring bond data 205: ok 8625 # correct ring bond data 205: ok 8626 # correct ring bond data 205: ok 8627 # correct ring bond data 205: ok 8628 # correct ring bond data 205: ok 8629 # correct ring bond data 205: ok 8630 # correct ring bond data 205: ok 8631 # correct ring bond data 205: ok 8632 # correct ring bond data 205: ok 8633 # correct ring bond data 205: ok 8634 # correct ring bond data 205: ok 8635 # correct ring bond data 205: ok 8636 # correct ring bond data 205: ok 8637 # correct ring bond data 205: ok 8638 # correct ring bond data 205: ok 8639 # correct ring bond data 205: ok 8640 # correct ring bond data 205: ok 8641 # SSSR size matches reference 205: ok 8642 # correct SSSR count 205: ok 8643 # ring membership passed 205: ok 8644 # correct SSSR count 205: ok 8645 # ring membership passed 205: ok 8646 # correct SSSR count 205: ok 8647 # ring membership passed 205: ok 8648 # correct SSSR count 205: ok 8649 # ring membership passed 205: ok 8650 # correct SSSR count 205: ok 8651 # ring membership passed 205: ok 8652 # correct SSSR count 205: ok 8653 # ring membership passed 205: ok 8654 # correct SSSR count 205: ok 8655 # ring membership passed 205: ok 8656 # correct SSSR count 205: ok 8657 # ring membership passed 205: ok 8658 # correct SSSR count 205: ok 8659 # ring membership passed 205: ok 8660 # correct SSSR count 205: ok 8661 # ring membership passed 205: ok 8662 # correct SSSR count 205: ok 8663 # ring membership passed 205: ok 8664 # correct SSSR count 205: ok 8665 # ring membership passed 205: ok 8666 # correct SSSR count 205: ok 8667 # ring membership passed 205: ok 8668 # correct SSSR count 205: ok 8669 # ring membership passed 205: ok 8670 # correct SSSR count 205: ok 8671 # ring membership passed 205: ok 8672 # correct SSSR count 205: ok 8673 # ring membership passed 205: ok 8674 # correct SSSR count 205: ok 8675 # ring membership passed 205: ok 8676 # correct SSSR count 205: ok 8677 # ring membership passed 205: ok 8678 # correct SSSR count 205: ok 8679 # ring membership passed 205: ok 8680 # correct SSSR count 205: ok 8681 # ring membership passed 205: ok 8682 # correct SSSR count 205: ok 8683 # ring membership passed 205: ok 8684 # correct SSSR count 205: ok 8685 # ring membership passed 205: ok 8686 # correct SSSR count 205: ok 8687 # ring membership passed 205: ok 8688 # correct SSSR count 205: ok 8689 # ring membership passed 205: ok 8690 # correct ring bond data 205: ok 8691 # correct ring bond data 205: ok 8692 # correct ring bond data 205: ok 8693 # correct ring bond data 205: ok 8694 # correct ring bond data 205: ok 8695 # correct ring bond data 205: ok 8696 # correct ring bond data 205: ok 8697 # correct ring bond data 205: ok 8698 # correct ring bond data 205: ok 8699 # correct ring bond data 205: ok 8700 # correct ring bond data 205: ok 8701 # correct ring bond data 205: ok 8702 # correct ring bond data 205: ok 8703 # correct ring bond data 205: ok 8704 # correct ring bond data 205: ok 8705 # correct ring bond data 205: ok 8706 # correct ring bond data 205: ok 8707 # correct ring bond data 205: ok 8708 # correct ring bond data 205: ok 8709 # correct ring bond data 205: ok 8710 # correct ring bond data 205: ok 8711 # correct ring bond data 205: ok 8712 # correct ring bond data 205: ok 8713 # correct ring bond data 205: ok 8714 # correct ring bond data 205: ok 8715 # correct ring bond data 205: ok 8716 # correct ring bond data 205: ok 8717 # correct ring bond data 205: ok 8718 # correct ring bond data 205: ok 8719 # correct ring bond data 205: ok 8720 # correct ring bond data 205: ok 8721 # correct ring bond data 205: ok 8722 # correct ring bond data 205: ok 8723 # correct ring bond data 205: ok 8724 # SSSR size matches reference 205: ok 8725 # correct SSSR count 205: ok 8726 # ring membership passed 205: ok 8727 # correct SSSR count 205: ok 8728 # ring membership passed 205: ok 8729 # correct SSSR count 205: ok 8730 # ring membership passed 205: ok 8731 # correct SSSR count 205: ok 8732 # ring membership passed 205: ok 8733 # correct SSSR count 205: ok 8734 # ring membership passed 205: ok 8735 # correct SSSR count 205: ok 8736 # ring membership passed 205: ok 8737 # correct SSSR count 205: ok 8738 # ring membership passed 205: ok 8739 # correct SSSR count 205: ok 8740 # ring membership passed 205: ok 8741 # correct SSSR count 205: ok 8742 # ring membership passed 205: ok 8743 # correct SSSR count 205: ok 8744 # ring membership passed 205: ok 8745 # correct SSSR count 205: ok 8746 # ring membership passed 205: ok 8747 # correct SSSR count 205: ok 8748 # ring membership passed 205: ok 8749 # correct SSSR count 205: ok 8750 # ring membership passed 205: ok 8751 # correct SSSR count 205: ok 8752 # ring membership passed 205: ok 8753 # correct SSSR count 205: ok 8754 # ring membership passed 205: ok 8755 # correct SSSR count 205: ok 8756 # ring membership passed 205: ok 8757 # correct SSSR count 205: ok 8758 # ring membership passed 205: ok 8759 # correct SSSR count 205: ok 8760 # ring membership passed 205: ok 8761 # correct SSSR count 205: ok 8762 # ring membership passed 205: ok 8763 # correct SSSR count 205: ok 8764 # ring membership passed 205: ok 8765 # correct SSSR count 205: ok 8766 # ring membership passed 205: ok 8767 # correct SSSR count 205: ok 8768 # ring membership passed 205: ok 8769 # correct SSSR count 205: ok 8770 # ring membership passed 205: ok 8771 # correct SSSR count 205: ok 8772 # ring membership passed 205: ok 8773 # correct SSSR count 205: ok 8774 # ring membership passed 205: ok 8775 # correct SSSR count 205: ok 8776 # ring membership passed 205: ok 8777 # correct SSSR count 205: ok 8778 # ring membership passed 205: ok 8779 # correct SSSR count 205: ok 8780 # ring membership passed 205: ok 8781 # correct SSSR count 205: ok 8782 # ring membership passed 205: ok 8783 # correct SSSR count 205: ok 8784 # ring membership passed 205: ok 8785 # correct SSSR count 205: ok 8786 # ring membership passed 205: ok 8787 # correct SSSR count 205: ok 8788 # ring membership passed 205: ok 8789 # correct ring bond data 205: ok 8790 # correct ring bond data 205: ok 8791 # correct ring bond data 205: ok 8792 # correct ring bond data 205: ok 8793 # correct ring bond data 205: ok 8794 # correct ring bond data 205: ok 8795 # correct ring bond data 205: ok 8796 # correct ring bond data 205: ok 8797 # correct ring bond data 205: ok 8798 # correct ring bond data 205: ok 8799 # correct ring bond data 205: ok 8800 # correct ring bond data 205: ok 8801 # correct ring bond data 205: ok 8802 # correct ring bond data 205: ok 8803 # correct ring bond data 205: ok 8804 # correct ring bond data 205: ok 8805 # correct ring bond data 205: ok 8806 # correct ring bond data 205: ok 8807 # correct ring bond data 205: ok 8808 # correct ring bond data 205: ok 8809 # correct ring bond data 205: ok 8810 # correct ring bond data 205: ok 8811 # correct ring bond data 205: ok 8812 # correct ring bond data 205: ok 8813 # correct ring bond data 205: ok 8814 # correct ring bond data 205: ok 8815 # correct ring bond data 205: ok 8816 # correct ring bond data 205: ok 8817 # correct ring bond data 205: ok 8818 # correct ring bond data 205: ok 8819 # correct ring bond data 205: ok 8820 # SSSR size matches reference 205: ok 8821 # correct SSSR count 205: ok 8822 # ring membership passed 205: ok 8823 # correct SSSR count 205: ok 8824 # ring membership passed 205: ok 8825 # correct SSSR count 205: ok 8826 # ring membership passed 205: ok 8827 # correct SSSR count 205: ok 8828 # ring membership passed 205: ok 8829 # correct SSSR count 205: ok 8830 # ring membership passed 205: ok 8831 # correct SSSR count 205: ok 8832 # ring membership passed 205: ok 8833 # correct SSSR count 205: ok 8834 # ring membership passed 205: ok 8835 # correct SSSR count 205: ok 8836 # ring membership passed 205: ok 8837 # correct SSSR count 205: ok 8838 # ring membership passed 205: ok 8839 # correct SSSR count 205: ok 8840 # ring membership passed 205: ok 8841 # correct SSSR count 205: ok 8842 # ring membership passed 205: ok 8843 # correct SSSR count 205: ok 8844 # ring membership passed 205: ok 8845 # correct SSSR count 205: ok 8846 # ring membership passed 205: ok 8847 # correct SSSR count 205: ok 8848 # ring membership passed 205: ok 8849 # correct SSSR count 205: ok 8850 # ring membership passed 205: ok 8851 # correct SSSR count 205: ok 8852 # ring membership passed 205: ok 8853 # correct SSSR count 205: ok 8854 # ring membership passed 205: ok 8855 # correct SSSR count 205: ok 8856 # ring membership passed 205: ok 8857 # correct SSSR count 205: ok 8858 # ring membership passed 205: ok 8859 # correct SSSR count 205: ok 8860 # ring membership passed 205: ok 8861 # correct SSSR count 205: ok 8862 # ring membership passed 205: ok 8863 # correct SSSR count 205: ok 8864 # ring membership passed 205: ok 8865 # correct SSSR count 205: ok 8866 # ring membership passed 205: ok 8867 # correct SSSR count 205: ok 8868 # ring membership passed 205: ok 8869 # correct SSSR count 205: ok 8870 # ring membership passed 205: ok 8871 # correct SSSR count 205: ok 8872 # ring membership passed 205: ok 8873 # correct SSSR count 205: ok 8874 # ring membership passed 205: ok 8875 # correct SSSR count 205: ok 8876 # ring membership passed 205: ok 8877 # correct SSSR count 205: ok 8878 # ring membership passed 205: ok 8879 # correct ring bond data 205: ok 8880 # correct ring bond data 205: ok 8881 # correct ring bond data 205: ok 8882 # correct ring bond data 205: ok 8883 # correct ring bond data 205: ok 8884 # correct ring bond data 205: ok 8885 # correct ring bond data 205: ok 8886 # correct ring bond data 205: ok 8887 # correct ring bond data 205: ok 8888 # SSSR size matches reference 205: ok 8889 # correct SSSR count 205: ok 8890 # ring membership passed 205: ok 8891 # correct SSSR count 205: ok 8892 # ring membership passed 205: ok 8893 # correct SSSR count 205: ok 8894 # ring membership passed 205: ok 8895 # correct SSSR count 205: ok 8896 # ring membership passed 205: ok 8897 # correct SSSR count 205: ok 8898 # ring membership passed 205: ok 8899 # correct SSSR count 205: ok 8900 # ring membership passed 205: ok 8901 # correct SSSR count 205: ok 8902 # ring membership passed 205: ok 8903 # correct SSSR count 205: ok 8904 # ring membership passed 205: ok 8905 # correct SSSR count 205: ok 8906 # ring membership passed 205: ok 8907 # correct ring bond data 205: ok 8908 # correct ring bond data 205: ok 8909 # correct ring bond data 205: ok 8910 # correct ring bond data 205: ok 8911 # correct ring bond data 205: ok 8912 # correct ring bond data 205: ok 8913 # correct ring bond data 205: ok 8914 # correct ring bond data 205: ok 8915 # correct ring bond data 205: ok 8916 # correct ring bond data 205: ok 8917 # correct ring bond data 205: ok 8918 # correct ring bond data 205: ok 8919 # correct ring bond data 205: ok 8920 # correct ring bond data 205: ok 8921 # correct ring bond data 205: ok 8922 # correct ring bond data 205: ok 8923 # correct ring bond data 205: ok 8924 # correct ring bond data 205: ok 8925 # SSSR size matches reference 205: ok 8926 # correct SSSR count 205: ok 8927 # ring membership passed 205: ok 8928 # correct SSSR count 205: ok 8929 # ring membership passed 205: ok 8930 # correct SSSR count 205: ok 8931 # ring membership passed 205: ok 8932 # correct SSSR count 205: ok 8933 # ring membership passed 205: ok 8934 # correct SSSR count 205: ok 8935 # ring membership passed 205: ok 8936 # correct SSSR count 205: ok 8937 # ring membership passed 205: ok 8938 # correct SSSR count 205: ok 8939 # ring membership passed 205: ok 8940 # correct SSSR count 205: ok 8941 # ring membership passed 205: ok 8942 # correct SSSR count 205: ok 8943 # ring membership passed 205: ok 8944 # correct SSSR count 205: ok 8945 # ring membership passed 205: ok 8946 # correct SSSR count 205: ok 8947 # ring membership passed 205: ok 8948 # correct SSSR count 205: ok 8949 # ring membership passed 205: ok 8950 # correct SSSR count 205: ok 8951 # ring membership passed 205: ok 8952 # correct SSSR count 205: ok 8953 # ring membership passed 205: ok 8954 # correct SSSR count 205: ok 8955 # ring membership passed 205: ok 8956 # correct SSSR count 205: ok 8957 # ring membership passed 205: ok 8958 # correct SSSR count 205: ok 8959 # ring membership passed 205: ok 8960 # correct ring bond data 205: ok 8961 # correct ring bond data 205: ok 8962 # correct ring bond data 205: ok 8963 # correct ring bond data 205: ok 8964 # correct ring bond data 205: ok 8965 # correct ring bond data 205: ok 8966 # correct ring bond data 205: ok 8967 # correct ring bond data 205: ok 8968 # correct ring bond data 205: ok 8969 # correct ring bond data 205: ok 8970 # correct ring bond data 205: ok 8971 # correct ring bond data 205: ok 8972 # correct ring bond data 205: ok 8973 # correct ring bond data 205: ok 8974 # SSSR size matches reference 205: ok 8975 # correct SSSR count 205: ok 8976 # ring membership passed 205: ok 8977 # correct SSSR count 205: ok 8978 # ring membership passed 205: ok 8979 # correct SSSR count 205: ok 8980 # ring membership passed 205: ok 8981 # correct SSSR count 205: ok 8982 # ring membership passed 205: ok 8983 # correct SSSR count 205: ok 8984 # ring membership passed 205: ok 8985 # correct SSSR count 205: ok 8986 # ring membership passed 205: ok 8987 # correct SSSR count 205: ok 8988 # ring membership passed 205: ok 8989 # correct SSSR count 205: ok 8990 # ring membership passed 205: ok 8991 # correct SSSR count 205: ok 8992 # ring membership passed 205: ok 8993 # correct SSSR count 205: ok 8994 # ring membership passed 205: ok 8995 # correct SSSR count 205: ok 8996 # ring membership passed 205: ok 8997 # correct SSSR count 205: ok 8998 # ring membership passed 205: ok 8999 # correct SSSR count 205: ok 9000 # ring membership passed 205: ok 9001 # correct ring bond data 205: ok 9002 # correct ring bond data 205: ok 9003 # correct ring bond data 205: ok 9004 # correct ring bond data 205: ok 9005 # correct ring bond data 205: ok 9006 # correct ring bond data 205: ok 9007 # correct ring bond data 205: ok 9008 # correct ring bond data 205: ok 9009 # correct ring bond data 205: ok 9010 # correct ring bond data 205: ok 9011 # correct ring bond data 205: ok 9012 # correct ring bond data 205: ok 9013 # correct ring bond data 205: ok 9014 # correct ring bond data 205: ok 9015 # SSSR size matches reference 205: ok 9016 # correct SSSR count 205: ok 9017 # ring membership passed 205: ok 9018 # correct SSSR count 205: ok 9019 # ring membership passed 205: ok 9020 # correct SSSR count 205: ok 9021 # ring membership passed 205: ok 9022 # correct SSSR count 205: ok 9023 # ring membership passed 205: ok 9024 # correct SSSR count 205: ok 9025 # ring membership passed 205: ok 9026 # correct SSSR count 205: ok 9027 # ring membership passed 205: ok 9028 # correct SSSR count 205: ok 9029 # ring membership passed 205: ok 9030 # correct SSSR count 205: ok 9031 # ring membership passed 205: ok 9032 # correct SSSR count 205: ok 9033 # ring membership passed 205: ok 9034 # correct SSSR count 205: ok 9035 # ring membership passed 205: ok 9036 # correct SSSR count 205: ok 9037 # ring membership passed 205: ok 9038 # correct SSSR count 205: ok 9039 # ring membership passed 205: ok 9040 # correct SSSR count 205: ok 9041 # ring membership passed 205: ok 9042 # correct SSSR count 205: ok 9043 # ring membership passed 205: ok 9044 # correct ring bond data 205: ok 9045 # correct ring bond data 205: ok 9046 # correct ring bond data 205: ok 9047 # correct ring bond data 205: ok 9048 # correct ring bond data 205: ok 9049 # correct ring bond data 205: ok 9050 # correct ring bond data 205: ok 9051 # correct ring bond data 205: ok 9052 # correct ring bond data 205: ok 9053 # correct ring bond data 205: ok 9054 # correct ring bond data 205: ok 9055 # SSSR size matches reference 205: ok 9056 # correct SSSR count 205: ok 9057 # ring membership passed 205: ok 9058 # correct SSSR count 205: ok 9059 # ring membership passed 205: ok 9060 # correct SSSR count 205: ok 9061 # ring membership passed 205: ok 9062 # correct SSSR count 205: ok 9063 # ring membership passed 205: ok 9064 # correct SSSR count 205: ok 9065 # ring membership passed 205: ok 9066 # correct SSSR count 205: ok 9067 # ring membership passed 205: ok 9068 # correct SSSR count 205: ok 9069 # ring membership passed 205: ok 9070 # correct SSSR count 205: ok 9071 # ring membership passed 205: ok 9072 # correct SSSR count 205: ok 9073 # ring membership passed 205: ok 9074 # correct SSSR count 205: ok 9075 # ring membership passed 205: ok 9076 # correct SSSR count 205: ok 9077 # ring membership passed 205: ok 9078 # correct SSSR count 205: ok 9079 # ring membership passed 205: ok 9080 # correct ring bond data 205: ok 9081 # correct ring bond data 205: ok 9082 # correct ring bond data 205: ok 9083 # correct ring bond data 205: ok 9084 # correct ring bond data 205: ok 9085 # correct ring bond data 205: ok 9086 # correct ring bond data 205: ok 9087 # correct ring bond data 205: ok 9088 # correct ring bond data 205: ok 9089 # correct ring bond data 205: ok 9090 # correct ring bond data 205: ok 9091 # correct ring bond data 205: ok 9092 # correct ring bond data 205: ok 9093 # correct ring bond data 205: ok 9094 # correct ring bond data 205: ok 9095 # correct ring bond data 205: ok 9096 # correct ring bond data 205: ok 9097 # correct ring bond data 205: ok 9098 # correct ring bond data 205: ok 9099 # correct ring bond data 205: ok 9100 # correct ring bond data 205: ok 9101 # correct ring bond data 205: ok 9102 # correct ring bond data 205: ok 9103 # correct ring bond data 205: ok 9104 # correct ring bond data 205: ok 9105 # correct ring bond data 205: ok 9106 # correct ring bond data 205: ok 9107 # correct ring bond data 205: ok 9108 # correct ring bond data 205: ok 9109 # SSSR size matches reference 205: ok 9110 # correct SSSR count 205: ok 9111 # ring membership passed 205: ok 9112 # correct SSSR count 205: ok 9113 # ring membership passed 205: ok 9114 # correct SSSR count 205: ok 9115 # ring membership passed 205: ok 9116 # correct SSSR count 205: ok 9117 # ring membership passed 205: ok 9118 # correct SSSR count 205: ok 9119 # ring membership passed 205: ok 9120 # correct SSSR count 205: ok 9121 # ring membership passed 205: ok 9122 # correct SSSR count 205: ok 9123 # ring membership passed 205: ok 9124 # correct SSSR count 205: ok 9125 # ring membership passed 205: ok 9126 # correct SSSR count 205: ok 9127 # ring membership passed 205: ok 9128 # correct SSSR count 205: ok 9129 # ring membership passed 205: ok 9130 # correct SSSR count 205: ok 9131 # ring membership passed 205: ok 9132 # correct SSSR count 205: ok 9133 # ring membership passed 205: ok 9134 # correct SSSR count 205: ok 9135 # ring membership passed 205: ok 9136 # correct SSSR count 205: ok 9137 # ring membership passed 205: ok 9138 # correct SSSR count 205: ok 9139 # ring membership passed 205: ok 9140 # correct SSSR count 205: ok 9141 # ring membership passed 205: ok 9142 # correct SSSR count 205: ok 9143 # ring membership passed 205: ok 9144 # correct SSSR count 205: ok 9145 # ring membership passed 205: ok 9146 # correct SSSR count 205: ok 9147 # ring membership passed 205: ok 9148 # correct SSSR count 205: ok 9149 # ring membership passed 205: ok 9150 # correct SSSR count 205: ok 9151 # ring membership passed 205: ok 9152 # correct SSSR count 205: ok 9153 # ring membership passed 205: ok 9154 # correct SSSR count 205: ok 9155 # ring membership passed 205: ok 9156 # correct SSSR count 205: ok 9157 # ring membership passed 205: ok 9158 # correct SSSR count 205: ok 9159 # ring membership passed 205: ok 9160 # correct SSSR count 205: ok 9161 # ring membership passed 205: ok 9162 # correct SSSR count 205: ok 9163 # ring membership passed 205: ok 9164 # correct SSSR count 205: ok 9165 # ring membership passed 205: ok 9166 # correct ring bond data 205: ok 9167 # correct ring bond data 205: ok 9168 # correct ring bond data 205: ok 9169 # correct ring bond data 205: ok 9170 # correct ring bond data 205: ok 9171 # correct ring bond data 205: ok 9172 # correct ring bond data 205: ok 9173 # correct ring bond data 205: ok 9174 # correct ring bond data 205: ok 9175 # correct ring bond data 205: ok 9176 # correct ring bond data 205: ok 9177 # correct ring bond data 205: ok 9178 # correct ring bond data 205: ok 9179 # correct ring bond data 205: ok 9180 # correct ring bond data 205: ok 9181 # correct ring bond data 205: ok 9182 # correct ring bond data 205: ok 9183 # correct ring bond data 205: ok 9184 # correct ring bond data 205: ok 9185 # correct ring bond data 205: ok 9186 # correct ring bond data 205: ok 9187 # correct ring bond data 205: ok 9188 # correct ring bond data 205: ok 9189 # correct ring bond data 205: ok 9190 # correct ring bond data 205: ok 9191 # correct ring bond data 205: ok 9192 # correct ring bond data 205: ok 9193 # correct ring bond data 205: ok 9194 # correct ring bond data 205: ok 9195 # correct ring bond data 205: ok 9196 # correct ring bond data 205: ok 9197 # SSSR size matches reference 205: ok 9198 # correct SSSR count 205: ok 9199 # ring membership passed 205: ok 9200 # correct SSSR count 205: ok 9201 # ring membership passed 205: ok 9202 # correct SSSR count 205: ok 9203 # ring membership passed 205: ok 9204 # correct SSSR count 205: ok 9205 # ring membership passed 205: ok 9206 # correct SSSR count 205: ok 9207 # ring membership passed 205: ok 9208 # correct SSSR count 205: ok 9209 # ring membership passed 205: ok 9210 # correct SSSR count 205: ok 9211 # ring membership passed 205: ok 9212 # correct SSSR count 205: ok 9213 # ring membership passed 205: ok 9214 # correct SSSR count 205: ok 9215 # ring membership passed 205: ok 9216 # correct SSSR count 205: ok 9217 # ring membership passed 205: ok 9218 # correct SSSR count 205: ok 9219 # ring membership passed 205: ok 9220 # correct SSSR count 205: ok 9221 # ring membership passed 205: ok 9222 # correct SSSR count 205: ok 9223 # ring membership passed 205: ok 9224 # correct SSSR count 205: ok 9225 # ring membership passed 205: ok 9226 # correct SSSR count 205: ok 9227 # ring membership passed 205: ok 9228 # correct SSSR count 205: ok 9229 # ring membership passed 205: ok 9230 # correct SSSR count 205: ok 9231 # ring membership passed 205: ok 9232 # correct SSSR count 205: ok 9233 # ring membership passed 205: ok 9234 # correct SSSR count 205: ok 9235 # ring membership passed 205: ok 9236 # correct SSSR count 205: ok 9237 # ring membership passed 205: ok 9238 # correct SSSR count 205: ok 9239 # ring membership passed 205: ok 9240 # correct SSSR count 205: ok 9241 # ring membership passed 205: ok 9242 # correct SSSR count 205: ok 9243 # ring membership passed 205: ok 9244 # correct SSSR count 205: ok 9245 # ring membership passed 205: ok 9246 # correct SSSR count 205: ok 9247 # ring membership passed 205: ok 9248 # correct SSSR count 205: ok 9249 # ring membership passed 205: ok 9250 # correct SSSR count 205: ok 9251 # ring membership passed 205: ok 9252 # correct SSSR count 205: ok 9253 # ring membership passed 205: ok 9254 # correct ring bond data 205: ok 9255 # correct ring bond data 205: ok 9256 # correct ring bond data 205: ok 9257 # correct ring bond data 205: ok 9258 # correct ring bond data 205: ok 9259 # correct ring bond data 205: ok 9260 # correct ring bond data 205: ok 9261 # correct ring bond data 205: ok 9262 # correct ring bond data 205: ok 9263 # correct ring bond data 205: ok 9264 # correct ring bond data 205: ok 9265 # correct ring bond data 205: ok 9266 # correct ring bond data 205: ok 9267 # correct ring bond data 205: ok 9268 # correct ring bond data 205: ok 9269 # correct ring bond data 205: ok 9270 # correct ring bond data 205: ok 9271 # correct ring bond data 205: ok 9272 # correct ring bond data 205: ok 9273 # SSSR size matches reference 205: ok 9274 # correct SSSR count 205: ok 9275 # ring membership passed 205: ok 9276 # correct SSSR count 205: ok 9277 # ring membership passed 205: ok 9278 # correct SSSR count 205: ok 9279 # ring membership passed 205: ok 9280 # correct SSSR count 205: ok 9281 # ring membership passed 205: ok 9282 # correct SSSR count 205: ok 9283 # ring membership passed 205: ok 9284 # correct SSSR count 205: ok 9285 # ring membership passed 205: ok 9286 # correct SSSR count 205: ok 9287 # ring membership passed 205: ok 9288 # correct SSSR count 205: ok 9289 # ring membership passed 205: ok 9290 # correct SSSR count 205: ok 9291 # ring membership passed 205: ok 9292 # correct SSSR count 205: ok 9293 # ring membership passed 205: ok 9294 # correct SSSR count 205: ok 9295 # ring membership passed 205: ok 9296 # correct SSSR count 205: ok 9297 # ring membership passed 205: ok 9298 # correct SSSR count 205: ok 9299 # ring membership passed 205: ok 9300 # correct SSSR count 205: ok 9301 # ring membership passed 205: ok 9302 # correct SSSR count 205: ok 9303 # ring membership passed 205: ok 9304 # correct SSSR count 205: ok 9305 # ring membership passed 205: ok 9306 # correct SSSR count 205: ok 9307 # ring membership passed 205: ok 9308 # correct SSSR count 205: ok 9309 # ring membership passed 205: ok 9310 # correct SSSR count 205: ok 9311 # ring membership passed 205: ok 9312 # correct ring bond data 205: ok 9313 # correct ring bond data 205: ok 9314 # correct ring bond data 205: ok 9315 # correct ring bond data 205: ok 9316 # correct ring bond data 205: ok 9317 # correct ring bond data 205: ok 9318 # correct ring bond data 205: ok 9319 # correct ring bond data 205: ok 9320 # correct ring bond data 205: ok 9321 # correct ring bond data 205: ok 9322 # correct ring bond data 205: ok 9323 # correct ring bond data 205: ok 9324 # correct ring bond data 205: ok 9325 # correct ring bond data 205: ok 9326 # correct ring bond data 205: ok 9327 # correct ring bond data 205: ok 9328 # correct ring bond data 205: ok 9329 # correct ring bond data 205: ok 9330 # correct ring bond data 205: ok 9331 # correct ring bond data 205: ok 9332 # correct ring bond data 205: ok 9333 # correct ring bond data 205: ok 9334 # correct ring bond data 205: ok 9335 # correct ring bond data 205: ok 9336 # correct ring bond data 205: ok 9337 # SSSR size matches reference 205: ok 9338 # correct SSSR count 205: ok 9339 # ring membership passed 205: ok 9340 # correct SSSR count 205: ok 9341 # ring membership passed 205: ok 9342 # correct SSSR count 205: ok 9343 # ring membership passed 205: ok 9344 # correct SSSR count 205: ok 9345 # ring membership passed 205: ok 9346 # correct SSSR count 205: ok 9347 # ring membership passed 205: ok 9348 # correct SSSR count 205: ok 9349 # ring membership passed 205: ok 9350 # correct SSSR count 205: ok 9351 # ring membership passed 205: ok 9352 # correct SSSR count 205: ok 9353 # ring membership passed 205: ok 9354 # correct SSSR count 205: ok 9355 # ring membership passed 205: ok 9356 # correct SSSR count 205: ok 9357 # ring membership passed 205: ok 9358 # correct SSSR count 205: ok 9359 # ring membership passed 205: ok 9360 # correct SSSR count 205: ok 9361 # ring membership passed 205: ok 9362 # correct SSSR count 205: ok 9363 # ring membership passed 205: ok 9364 # correct SSSR count 205: ok 9365 # ring membership passed 205: ok 9366 # correct SSSR count 205: ok 9367 # ring membership passed 205: ok 9368 # correct SSSR count 205: ok 9369 # ring membership passed 205: ok 9370 # correct SSSR count 205: ok 9371 # ring membership passed 205: ok 9372 # correct SSSR count 205: ok 9373 # ring membership passed 205: ok 9374 # correct SSSR count 205: ok 9375 # ring membership passed 205: ok 9376 # correct SSSR count 205: ok 9377 # ring membership passed 205: ok 9378 # correct SSSR count 205: ok 9379 # ring membership passed 205: ok 9380 # correct SSSR count 205: ok 9381 # ring membership passed 205: ok 9382 # correct ring bond data 205: ok 9383 # correct ring bond data 205: ok 9384 # correct ring bond data 205: ok 9385 # correct ring bond data 205: ok 9386 # correct ring bond data 205: ok 9387 # correct ring bond data 205: ok 9388 # correct ring bond data 205: ok 9389 # correct ring bond data 205: ok 9390 # correct ring bond data 205: ok 9391 # correct ring bond data 205: ok 9392 # correct ring bond data 205: ok 9393 # correct ring bond data 205: ok 9394 # correct ring bond data 205: ok 9395 # correct ring bond data 205: ok 9396 # correct ring bond data 205: ok 9397 # correct ring bond data 205: ok 9398 # correct ring bond data 205: ok 9399 # correct ring bond data 205: ok 9400 # SSSR size matches reference 205: ok 9401 # correct SSSR count 205: ok 9402 # ring membership passed 205: ok 9403 # correct SSSR count 205: ok 9404 # ring membership passed 205: ok 9405 # correct SSSR count 205: ok 9406 # ring membership passed 205: ok 9407 # correct SSSR count 205: ok 9408 # ring membership passed 205: ok 9409 # correct SSSR count 205: ok 9410 # ring membership passed 205: ok 9411 # correct SSSR count 205: ok 9412 # ring membership passed 205: ok 9413 # correct SSSR count 205: ok 9414 # ring membership passed 205: ok 9415 # correct SSSR count 205: ok 9416 # ring membership passed 205: ok 9417 # correct SSSR count 205: ok 9418 # ring membership passed 205: ok 9419 # correct SSSR count 205: ok 9420 # ring membership passed 205: ok 9421 # correct SSSR count 205: ok 9422 # ring membership passed 205: ok 9423 # correct SSSR count 205: ok 9424 # ring membership passed 205: ok 9425 # correct SSSR count 205: ok 9426 # ring membership passed 205: ok 9427 # correct SSSR count 205: ok 9428 # ring membership passed 205: ok 9429 # correct SSSR count 205: ok 9430 # ring membership passed 205: ok 9431 # correct SSSR count 205: ok 9432 # ring membership passed 205: ok 9433 # correct SSSR count 205: ok 9434 # ring membership passed 205: ok 9435 # correct ring bond data 205: ok 9436 # correct ring bond data 205: ok 9437 # correct ring bond data 205: ok 9438 # correct ring bond data 205: ok 9439 # correct ring bond data 205: ok 9440 # correct ring bond data 205: ok 9441 # correct ring bond data 205: ok 9442 # correct ring bond data 205: ok 9443 # correct ring bond data 205: ok 9444 # correct ring bond data 205: ok 9445 # correct ring bond data 205: ok 9446 # correct ring bond data 205: ok 9447 # correct ring bond data 205: ok 9448 # correct ring bond data 205: ok 9449 # correct ring bond data 205: ok 9450 # correct ring bond data 205: ok 9451 # correct ring bond data 205: ok 9452 # correct ring bond data 205: ok 9453 # correct ring bond data 205: ok 9454 # correct ring bond data 205: ok 9455 # correct ring bond data 205: ok 9456 # correct ring bond data 205: ok 9457 # correct ring bond data 205: ok 9458 # correct ring bond data 205: ok 9459 # correct ring bond data 205: ok 9460 # correct ring bond data 205: ok 9461 # correct ring bond data 205: ok 9462 # SSSR size matches reference 205: ok 9463 # correct SSSR count 205: ok 9464 # ring membership passed 205: ok 9465 # correct SSSR count 205: ok 9466 # ring membership passed 205: ok 9467 # correct SSSR count 205: ok 9468 # ring membership passed 205: ok 9469 # correct SSSR count 205: ok 9470 # ring membership passed 205: ok 9471 # correct SSSR count 205: ok 9472 # ring membership passed 205: ok 9473 # correct SSSR count 205: ok 9474 # ring membership passed 205: ok 9475 # correct SSSR count 205: ok 9476 # ring membership passed 205: ok 9477 # correct SSSR count 205: ok 9478 # ring membership passed 205: ok 9479 # correct SSSR count 205: ok 9480 # ring membership passed 205: ok 9481 # correct SSSR count 205: ok 9482 # ring membership passed 205: ok 9483 # correct SSSR count 205: ok 9484 # ring membership passed 205: ok 9485 # correct SSSR count 205: ok 9486 # ring membership passed 205: ok 9487 # correct SSSR count 205: ok 9488 # ring membership passed 205: ok 9489 # correct SSSR count 205: ok 9490 # ring membership passed 205: ok 9491 # correct SSSR count 205: ok 9492 # ring membership passed 205: ok 9493 # correct SSSR count 205: ok 9494 # ring membership passed 205: ok 9495 # correct SSSR count 205: ok 9496 # ring membership passed 205: ok 9497 # correct SSSR count 205: ok 9498 # ring membership passed 205: ok 9499 # correct SSSR count 205: ok 9500 # ring membership passed 205: ok 9501 # correct SSSR count 205: ok 9502 # ring membership passed 205: ok 9503 # correct SSSR count 205: ok 9504 # ring membership passed 205: ok 9505 # correct SSSR count 205: ok 9506 # ring membership passed 205: ok 9507 # correct SSSR count 205: ok 9508 # ring membership passed 205: ok 9509 # correct SSSR count 205: ok 9510 # ring membership passed 205: ok 9511 # correct SSSR count 205: ok 9512 # ring membership passed 205: ok 9513 # correct ring bond data 205: ok 9514 # correct ring bond data 205: ok 9515 # correct ring bond data 205: ok 9516 # correct ring bond data 205: ok 9517 # correct ring bond data 205: ok 9518 # correct ring bond data 205: ok 9519 # correct ring bond data 205: ok 9520 # correct ring bond data 205: ok 9521 # correct ring bond data 205: ok 9522 # correct ring bond data 205: ok 9523 # correct ring bond data 205: ok 9524 # correct ring bond data 205: ok 9525 # correct ring bond data 205: ok 9526 # correct ring bond data 205: ok 9527 # correct ring bond data 205: ok 9528 # correct ring bond data 205: ok 9529 # correct ring bond data 205: ok 9530 # correct ring bond data 205: ok 9531 # correct ring bond data 205: ok 9532 # correct ring bond data 205: ok 9533 # correct ring bond data 205: ok 9534 # correct ring bond data 205: ok 9535 # correct ring bond data 205: ok 9536 # correct ring bond data 205: ok 9537 # SSSR size matches reference 205: ok 9538 # correct SSSR count 205: ok 9539 # ring membership passed 205: ok 9540 # correct SSSR count 205: ok 9541 # ring membership passed 205: ok 9542 # correct SSSR count 205: ok 9543 # ring membership passed 205: ok 9544 # correct SSSR count 205: ok 9545 # ring membership passed 205: ok 9546 # correct SSSR count 205: ok 9547 # ring membership passed 205: ok 9548 # correct SSSR count 205: ok 9549 # ring membership passed 205: ok 9550 # correct SSSR count 205: ok 9551 # ring membership passed 205: ok 9552 # correct SSSR count 205: ok 9553 # ring membership passed 205: ok 9554 # correct SSSR count 205: ok 9555 # ring membership passed 205: ok 9556 # correct SSSR count 205: ok 9557 # ring membership passed 205: ok 9558 # correct SSSR count 205: ok 9559 # ring membership passed 205: ok 9560 # correct SSSR count 205: ok 9561 # ring membership passed 205: ok 9562 # correct SSSR count 205: ok 9563 # ring membership passed 205: ok 9564 # correct SSSR count 205: ok 9565 # ring membership passed 205: ok 9566 # correct SSSR count 205: ok 9567 # ring membership passed 205: ok 9568 # correct SSSR count 205: ok 9569 # ring membership passed 205: ok 9570 # correct SSSR count 205: ok 9571 # ring membership passed 205: ok 9572 # correct SSSR count 205: ok 9573 # ring membership passed 205: ok 9574 # correct SSSR count 205: ok 9575 # ring membership passed 205: ok 9576 # correct SSSR count 205: ok 9577 # ring membership passed 205: ok 9578 # correct SSSR count 205: ok 9579 # ring membership passed 205: ok 9580 # correct SSSR count 205: ok 9581 # ring membership passed 205: ok 9582 # correct SSSR count 205: ok 9583 # ring membership passed 205: ok 9584 # correct ring bond data 205: ok 9585 # correct ring bond data 205: ok 9586 # correct ring bond data 205: ok 9587 # correct ring bond data 205: ok 9588 # correct ring bond data 205: ok 9589 # correct ring bond data 205: ok 9590 # correct ring bond data 205: ok 9591 # correct ring bond data 205: ok 9592 # correct ring bond data 205: ok 9593 # correct ring bond data 205: ok 9594 # correct ring bond data 205: ok 9595 # correct ring bond data 205: ok 9596 # correct ring bond data 205: ok 9597 # correct ring bond data 205: ok 9598 # correct ring bond data 205: ok 9599 # correct ring bond data 205: ok 9600 # correct ring bond data 205: ok 9601 # correct ring bond data 205: ok 9602 # correct ring bond data 205: ok 9603 # correct ring bond data 205: ok 9604 # correct ring bond data 205: ok 9605 # correct ring bond data 205: ok 9606 # correct ring bond data 205: ok 9607 # correct ring bond data 205: ok 9608 # SSSR size matches reference 205: ok 9609 # correct SSSR count 205: ok 9610 # ring membership passed 205: ok 9611 # correct SSSR count 205: ok 9612 # ring membership passed 205: ok 9613 # correct SSSR count 205: ok 9614 # ring membership passed 205: ok 9615 # correct SSSR count 205: ok 9616 # ring membership passed 205: ok 9617 # correct SSSR count 205: ok 9618 # ring membership passed 205: ok 9619 # correct SSSR count 205: ok 9620 # ring membership passed 205: ok 9621 # correct SSSR count 205: ok 9622 # ring membership passed 205: ok 9623 # correct SSSR count 205: ok 9624 # ring membership passed 205: ok 9625 # correct SSSR count 205: ok 9626 # ring membership passed 205: ok 9627 # correct SSSR count 205: ok 9628 # ring membership passed 205: ok 9629 # correct SSSR count 205: ok 9630 # ring membership passed 205: ok 9631 # correct SSSR count 205: ok 9632 # ring membership passed 205: ok 9633 # correct SSSR count 205: ok 9634 # ring membership passed 205: ok 9635 # correct SSSR count 205: ok 9636 # ring membership passed 205: ok 9637 # correct SSSR count 205: ok 9638 # ring membership passed 205: ok 9639 # correct SSSR count 205: ok 9640 # ring membership passed 205: ok 9641 # correct SSSR count 205: ok 9642 # ring membership passed 205: ok 9643 # correct SSSR count 205: ok 9644 # ring membership passed 205: ok 9645 # correct SSSR count 205: ok 9646 # ring membership passed 205: ok 9647 # correct SSSR count 205: ok 9648 # ring membership passed 205: ok 9649 # correct SSSR count 205: ok 9650 # ring membership passed 205: ok 9651 # correct SSSR count 205: ok 9652 # ring membership passed 205: ok 9653 # correct ring bond data 205: ok 9654 # correct ring bond data 205: ok 9655 # correct ring bond data 205: ok 9656 # correct ring bond data 205: ok 9657 # correct ring bond data 205: ok 9658 # correct ring bond data 205: ok 9659 # correct ring bond data 205: ok 9660 # correct ring bond data 205: ok 9661 # correct ring bond data 205: ok 9662 # correct ring bond data 205: ok 9663 # correct ring bond data 205: ok 9664 # correct ring bond data 205: ok 9665 # correct ring bond data 205: ok 9666 # correct ring bond data 205: ok 9667 # correct ring bond data 205: ok 9668 # correct ring bond data 205: ok 9669 # correct ring bond data 205: ok 9670 # correct ring bond data 205: ok 9671 # correct ring bond data 205: ok 9672 # correct ring bond data 205: ok 9673 # correct ring bond data 205: ok 9674 # correct ring bond data 205: ok 9675 # correct ring bond data 205: ok 9676 # correct ring bond data 205: ok 9677 # correct ring bond data 205: ok 9678 # correct ring bond data 205: ok 9679 # correct ring bond data 205: ok 9680 # correct ring bond data 205: ok 9681 # correct ring bond data 205: ok 9682 # SSSR size matches reference 205: ok 9683 # correct SSSR count 205: ok 9684 # ring membership passed 205: ok 9685 # correct SSSR count 205: ok 9686 # ring membership passed 205: ok 9687 # correct SSSR count 205: ok 9688 # ring membership passed 205: ok 9689 # correct SSSR count 205: ok 9690 # ring membership passed 205: ok 9691 # correct SSSR count 205: ok 9692 # ring membership passed 205: ok 9693 # correct SSSR count 205: ok 9694 # ring membership passed 205: ok 9695 # correct SSSR count 205: ok 9696 # ring membership passed 205: ok 9697 # correct SSSR count 205: ok 9698 # ring membership passed 205: ok 9699 # correct SSSR count 205: ok 9700 # ring membership passed 205: ok 9701 # correct SSSR count 205: ok 9702 # ring membership passed 205: ok 9703 # correct SSSR count 205: ok 9704 # ring membership passed 205: ok 9705 # correct SSSR count 205: ok 9706 # ring membership passed 205: ok 9707 # correct SSSR count 205: ok 9708 # ring membership passed 205: ok 9709 # correct SSSR count 205: ok 9710 # ring membership passed 205: ok 9711 # correct SSSR count 205: ok 9712 # ring membership passed 205: ok 9713 # correct SSSR count 205: ok 9714 # ring membership passed 205: ok 9715 # correct SSSR count 205: ok 9716 # ring membership passed 205: ok 9717 # correct SSSR count 205: ok 9718 # ring membership passed 205: ok 9719 # correct SSSR count 205: ok 9720 # ring membership passed 205: ok 9721 # correct SSSR count 205: ok 9722 # ring membership passed 205: ok 9723 # correct SSSR count 205: ok 9724 # ring membership passed 205: ok 9725 # correct SSSR count 205: ok 9726 # ring membership passed 205: ok 9727 # correct SSSR count 205: ok 9728 # ring membership passed 205: ok 9729 # correct SSSR count 205: ok 9730 # ring membership passed 205: ok 9731 # correct SSSR count 205: ok 9732 # ring membership passed 205: ok 9733 # correct SSSR count 205: ok 9734 # ring membership passed 205: ok 9735 # correct SSSR count 205: ok 9736 # ring membership passed 205: ok 9737 # correct ring bond data 205: ok 9738 # correct ring bond data 205: ok 9739 # correct ring bond data 205: ok 9740 # correct ring bond data 205: ok 9741 # correct ring bond data 205: ok 9742 # correct ring bond data 205: ok 9743 # correct ring bond data 205: ok 9744 # correct ring bond data 205: ok 9745 # correct ring bond data 205: ok 9746 # correct ring bond data 205: ok 9747 # correct ring bond data 205: ok 9748 # correct ring bond data 205: ok 9749 # correct ring bond data 205: ok 9750 # correct ring bond data 205: ok 9751 # correct ring bond data 205: ok 9752 # correct ring bond data 205: ok 9753 # correct ring bond data 205: ok 9754 # correct ring bond data 205: ok 9755 # correct ring bond data 205: ok 9756 # correct ring bond data 205: ok 9757 # correct ring bond data 205: ok 9758 # correct ring bond data 205: ok 9759 # correct ring bond data 205: ok 9760 # correct ring bond data 205: ok 9761 # correct ring bond data 205: ok 9762 # correct ring bond data 205: ok 9763 # correct ring bond data 205: ok 9764 # correct ring bond data 205: ok 9765 # correct ring bond data 205: ok 9766 # SSSR size matches reference 205: ok 9767 # correct SSSR count 205: ok 9768 # ring membership passed 205: ok 9769 # correct SSSR count 205: ok 9770 # ring membership passed 205: ok 9771 # correct SSSR count 205: ok 9772 # ring membership passed 205: ok 9773 # correct SSSR count 205: ok 9774 # ring membership passed 205: ok 9775 # correct SSSR count 205: ok 9776 # ring membership passed 205: ok 9777 # correct SSSR count 205: ok 9778 # ring membership passed 205: ok 9779 # correct SSSR count 205: ok 9780 # ring membership passed 205: ok 9781 # correct SSSR count 205: ok 9782 # ring membership passed 205: ok 9783 # correct SSSR count 205: ok 9784 # ring membership passed 205: ok 9785 # correct SSSR count 205: ok 9786 # ring membership passed 205: ok 9787 # correct SSSR count 205: ok 9788 # ring membership passed 205: ok 9789 # correct SSSR count 205: ok 9790 # ring membership passed 205: ok 9791 # correct SSSR count 205: ok 9792 # ring membership passed 205: ok 9793 # correct SSSR count 205: ok 9794 # ring membership passed 205: ok 9795 # correct SSSR count 205: ok 9796 # ring membership passed 205: ok 9797 # correct SSSR count 205: ok 9798 # ring membership passed 205: ok 9799 # correct SSSR count 205: ok 9800 # ring membership passed 205: ok 9801 # correct SSSR count 205: ok 9802 # ring membership passed 205: ok 9803 # correct SSSR count 205: ok 9804 # ring membership passed 205: ok 9805 # correct SSSR count 205: ok 9806 # ring membership passed 205: ok 9807 # correct SSSR count 205: ok 9808 # ring membership passed 205: ok 9809 # correct SSSR count 205: ok 9810 # ring membership passed 205: ok 9811 # correct SSSR count 205: ok 9812 # ring membership passed 205: ok 9813 # correct SSSR count 205: ok 9814 # ring membership passed 205: ok 9815 # correct SSSR count 205: ok 9816 # ring membership passed 205: ok 9817 # correct SSSR count 205: ok 9818 # ring membership passed 205: ok 9819 # correct SSSR count 205: ok 9820 # ring membership passed 205: ok 9821 # correct ring bond data 205: ok 9822 # correct ring bond data 205: ok 9823 # correct ring bond data 205: ok 9824 # correct ring bond data 205: ok 9825 # correct ring bond data 205: ok 9826 # correct ring bond data 205: ok 9827 # correct ring bond data 205: ok 9828 # correct ring bond data 205: ok 9829 # correct ring bond data 205: ok 9830 # correct ring bond data 205: ok 9831 # correct ring bond data 205: ok 9832 # correct ring bond data 205: ok 9833 # correct ring bond data 205: ok 9834 # correct ring bond data 205: ok 9835 # correct ring bond data 205: ok 9836 # correct ring bond data 205: ok 9837 # correct ring bond data 205: ok 9838 # SSSR size matches reference 205: ok 9839 # correct SSSR count 205: ok 9840 # ring membership passed 205: ok 9841 # correct SSSR count 205: ok 9842 # ring membership passed 205: ok 9843 # correct SSSR count 205: ok 9844 # ring membership passed 205: ok 9845 # correct SSSR count 205: ok 9846 # ring membership passed 205: ok 9847 # correct SSSR count 205: ok 9848 # ring membership passed 205: ok 9849 # correct SSSR count 205: ok 9850 # ring membership passed 205: ok 9851 # correct SSSR count 205: ok 9852 # ring membership passed 205: ok 9853 # correct SSSR count 205: ok 9854 # ring membership passed 205: ok 9855 # correct SSSR count 205: ok 9856 # ring membership passed 205: ok 9857 # correct SSSR count 205: ok 9858 # ring membership passed 205: ok 9859 # correct SSSR count 205: ok 9860 # ring membership passed 205: ok 9861 # correct SSSR count 205: ok 9862 # ring membership passed 205: ok 9863 # correct SSSR count 205: ok 9864 # ring membership passed 205: ok 9865 # correct SSSR count 205: ok 9866 # ring membership passed 205: ok 9867 # correct SSSR count 205: ok 9868 # ring membership passed 205: ok 9869 # correct SSSR count 205: ok 9870 # ring membership passed 205: ok 9871 # correct ring bond data 205: ok 9872 # correct ring bond data 205: ok 9873 # correct ring bond data 205: ok 9874 # correct ring bond data 205: ok 9875 # correct ring bond data 205: ok 9876 # correct ring bond data 205: ok 9877 # correct ring bond data 205: ok 9878 # correct ring bond data 205: ok 9879 # correct ring bond data 205: ok 9880 # correct ring bond data 205: ok 9881 # correct ring bond data 205: ok 9882 # correct ring bond data 205: ok 9883 # correct ring bond data 205: ok 9884 # correct ring bond data 205: ok 9885 # correct ring bond data 205: ok 9886 # correct ring bond data 205: ok 9887 # correct ring bond data 205: ok 9888 # correct ring bond data 205: ok 9889 # SSSR size matches reference 205: ok 9890 # correct SSSR count 205: ok 9891 # ring membership passed 205: ok 9892 # correct SSSR count 205: ok 9893 # ring membership passed 205: ok 9894 # correct SSSR count 205: ok 9895 # ring membership passed 205: ok 9896 # correct SSSR count 205: ok 9897 # ring membership passed 205: ok 9898 # correct SSSR count 205: ok 9899 # ring membership passed 205: ok 9900 # correct SSSR count 205: ok 9901 # ring membership passed 205: ok 9902 # correct SSSR count 205: ok 9903 # ring membership passed 205: ok 9904 # correct SSSR count 205: ok 9905 # ring membership passed 205: ok 9906 # correct SSSR count 205: ok 9907 # ring membership passed 205: ok 9908 # correct SSSR count 205: ok 9909 # ring membership passed 205: ok 9910 # correct SSSR count 205: ok 9911 # ring membership passed 205: ok 9912 # correct SSSR count 205: ok 9913 # ring membership passed 205: ok 9914 # correct SSSR count 205: ok 9915 # ring membership passed 205: ok 9916 # correct SSSR count 205: ok 9917 # ring membership passed 205: ok 9918 # correct SSSR count 205: ok 9919 # ring membership passed 205: ok 9920 # correct SSSR count 205: ok 9921 # ring membership passed 205: ok 9922 # correct SSSR count 205: ok 9923 # ring membership passed 205: ok 9924 # correct SSSR count 205: ok 9925 # ring membership passed 205: ok 9926 # correct ring bond data 205: ok 9927 # correct ring bond data 205: ok 9928 # correct ring bond data 205: ok 9929 # correct ring bond data 205: ok 9930 # correct ring bond data 205: ok 9931 # correct ring bond data 205: ok 9932 # correct ring bond data 205: ok 9933 # correct ring bond data 205: ok 9934 # correct ring bond data 205: ok 9935 # correct ring bond data 205: ok 9936 # correct ring bond data 205: ok 9937 # correct ring bond data 205: ok 9938 # correct ring bond data 205: ok 9939 # correct ring bond data 205: ok 9940 # correct ring bond data 205: ok 9941 # correct ring bond data 205: ok 9942 # correct ring bond data 205: ok 9943 # correct ring bond data 205: ok 9944 # SSSR size matches reference 205: ok 9945 # correct SSSR count 205: ok 9946 # ring membership passed 205: ok 9947 # correct SSSR count 205: ok 9948 # ring membership passed 205: ok 9949 # correct SSSR count 205: ok 9950 # ring membership passed 205: ok 9951 # correct SSSR count 205: ok 9952 # ring membership passed 205: ok 9953 # correct SSSR count 205: ok 9954 # ring membership passed 205: ok 9955 # correct SSSR count 205: ok 9956 # ring membership passed 205: ok 9957 # correct SSSR count 205: ok 9958 # ring membership passed 205: ok 9959 # correct SSSR count 205: ok 9960 # ring membership passed 205: ok 9961 # correct SSSR count 205: ok 9962 # ring membership passed 205: ok 9963 # correct SSSR count 205: ok 9964 # ring membership passed 205: ok 9965 # correct SSSR count 205: ok 9966 # ring membership passed 205: ok 9967 # correct SSSR count 205: ok 9968 # ring membership passed 205: ok 9969 # correct SSSR count 205: ok 9970 # ring membership passed 205: ok 9971 # correct SSSR count 205: ok 9972 # ring membership passed 205: ok 9973 # correct SSSR count 205: ok 9974 # ring membership passed 205: ok 9975 # correct SSSR count 205: ok 9976 # ring membership passed 205: ok 9977 # correct SSSR count 205: ok 9978 # ring membership passed 205: ok 9979 # correct SSSR count 205: ok 9980 # ring membership passed 205: ok 9981 # correct ring bond data 205: ok 9982 # correct ring bond data 205: ok 9983 # correct ring bond data 205: ok 9984 # correct ring bond data 205: ok 9985 # correct ring bond data 205: ok 9986 # correct ring bond data 205: ok 9987 # correct ring bond data 205: ok 9988 # correct ring bond data 205: ok 9989 # correct ring bond data 205: ok 9990 # correct ring bond data 205: ok 9991 # correct ring bond data 205: ok 9992 # correct ring bond data 205: ok 9993 # correct ring bond data 205: ok 9994 # correct ring bond data 205: ok 9995 # correct ring bond data 205: ok 9996 # correct ring bond data 205: ok 9997 # correct ring bond data 205: ok 9998 # correct ring bond data 205: ok 9999 # SSSR size matches reference 205: ok 10000 # correct SSSR count 205: ok 10001 # ring membership passed 205: ok 10002 # correct SSSR count 205: ok 10003 # ring membership passed 205: ok 10004 # correct SSSR count 205: ok 10005 # ring membership passed 205: ok 10006 # correct SSSR count 205: ok 10007 # ring membership passed 205: ok 10008 # correct SSSR count 205: ok 10009 # ring membership passed 205: ok 10010 # correct SSSR count 205: ok 10011 # ring membership passed 205: ok 10012 # correct SSSR count 205: ok 10013 # ring membership passed 205: ok 10014 # correct SSSR count 205: ok 10015 # ring membership passed 205: ok 10016 # correct SSSR count 205: ok 10017 # ring membership passed 205: ok 10018 # correct SSSR count 205: ok 10019 # ring membership passed 205: ok 10020 # correct SSSR count 205: ok 10021 # ring membership passed 205: ok 10022 # correct SSSR count 205: ok 10023 # ring membership passed 205: ok 10024 # correct SSSR count 205: ok 10025 # ring membership passed 205: ok 10026 # correct SSSR count 205: ok 10027 # ring membership passed 205: ok 10028 # correct SSSR count 205: ok 10029 # ring membership passed 205: ok 10030 # correct SSSR count 205: ok 10031 # ring membership passed 205: ok 10032 # correct SSSR count 205: ok 10033 # ring membership passed 205: ok 10034 # correct SSSR count 205: ok 10035 # ring membership passed 205: ok 10036 # correct ring bond data 205: ok 10037 # correct ring bond data 205: ok 10038 # correct ring bond data 205: ok 10039 # correct ring bond data 205: ok 10040 # correct ring bond data 205: ok 10041 # correct ring bond data 205: ok 10042 # correct ring bond data 205: ok 10043 # correct ring bond data 205: ok 10044 # correct ring bond data 205: ok 10045 # correct ring bond data 205: ok 10046 # correct ring bond data 205: ok 10047 # correct ring bond data 205: ok 10048 # correct ring bond data 205: ok 10049 # correct ring bond data 205: ok 10050 # correct ring bond data 205: ok 10051 # correct ring bond data 205: ok 10052 # correct ring bond data 205: ok 10053 # correct ring bond data 205: ok 10054 # correct ring bond data 205: ok 10055 # correct ring bond data 205: ok 10056 # correct ring bond data 205: ok 10057 # correct ring bond data 205: ok 10058 # correct ring bond data 205: ok 10059 # correct ring bond data 205: ok 10060 # correct ring bond data 205: ok 10061 # correct ring bond data 205: ok 10062 # correct ring bond data 205: ok 10063 # correct ring bond data 205: ok 10064 # correct ring bond data 205: ok 10065 # correct ring bond data 205: ok 10066 # correct ring bond data 205: ok 10067 # SSSR size matches reference 205: ok 10068 # correct SSSR count 205: ok 10069 # ring membership passed 205: ok 10070 # correct SSSR count 205: ok 10071 # ring membership passed 205: ok 10072 # correct SSSR count 205: ok 10073 # ring membership passed 205: ok 10074 # correct SSSR count 205: ok 10075 # ring membership passed 205: ok 10076 # correct SSSR count 205: ok 10077 # ring membership passed 205: ok 10078 # correct SSSR count 205: ok 10079 # ring membership passed 205: ok 10080 # correct SSSR count 205: ok 10081 # ring membership passed 205: ok 10082 # correct SSSR count 205: ok 10083 # ring membership passed 205: ok 10084 # correct SSSR count 205: ok 10085 # ring membership passed 205: ok 10086 # correct SSSR count 205: ok 10087 # ring membership passed 205: ok 10088 # correct SSSR count 205: ok 10089 # ring membership passed 205: ok 10090 # correct SSSR count 205: ok 10091 # ring membership passed 205: ok 10092 # correct SSSR count 205: ok 10093 # ring membership passed 205: ok 10094 # correct SSSR count 205: ok 10095 # ring membership passed 205: ok 10096 # correct SSSR count 205: ok 10097 # ring membership passed 205: ok 10098 # correct SSSR count 205: ok 10099 # ring membership passed 205: ok 10100 # correct SSSR count 205: ok 10101 # ring membership passed 205: ok 10102 # correct SSSR count 205: ok 10103 # ring membership passed 205: ok 10104 # correct SSSR count 205: ok 10105 # ring membership passed 205: ok 10106 # correct SSSR count 205: ok 10107 # ring membership passed 205: ok 10108 # correct SSSR count 205: ok 10109 # ring membership passed 205: ok 10110 # correct SSSR count 205: ok 10111 # ring membership passed 205: ok 10112 # correct SSSR count 205: ok 10113 # ring membership passed 205: ok 10114 # correct SSSR count 205: ok 10115 # ring membership passed 205: ok 10116 # correct SSSR count 205: ok 10117 # ring membership passed 205: ok 10118 # correct SSSR count 205: ok 10119 # ring membership passed 205: ok 10120 # correct SSSR count 205: ok 10121 # ring membership passed 205: ok 10122 # correct SSSR count 205: ok 10123 # ring membership passed 205: ok 10124 # correct ring bond data 205: ok 10125 # correct ring bond data 205: ok 10126 # correct ring bond data 205: ok 10127 # correct ring bond data 205: ok 10128 # correct ring bond data 205: ok 10129 # correct ring bond data 205: ok 10130 # correct ring bond data 205: ok 10131 # correct ring bond data 205: ok 10132 # correct ring bond data 205: ok 10133 # correct ring bond data 205: ok 10134 # SSSR size matches reference 205: ok 10135 # correct SSSR count 205: ok 10136 # ring membership passed 205: ok 10137 # correct SSSR count 205: ok 10138 # ring membership passed 205: ok 10139 # correct SSSR count 205: ok 10140 # ring membership passed 205: ok 10141 # correct SSSR count 205: ok 10142 # ring membership passed 205: ok 10143 # correct SSSR count 205: ok 10144 # ring membership passed 205: ok 10145 # correct SSSR count 205: ok 10146 # ring membership passed 205: ok 10147 # correct SSSR count 205: ok 10148 # ring membership passed 205: ok 10149 # correct SSSR count 205: ok 10150 # ring membership passed 205: ok 10151 # correct SSSR count 205: ok 10152 # ring membership passed 205: ok 10153 # correct SSSR count 205: ok 10154 # ring membership passed 205: ok 10155 # correct ring bond data 205: ok 10156 # correct ring bond data 205: ok 10157 # correct ring bond data 205: ok 10158 # correct ring bond data 205: ok 10159 # correct ring bond data 205: ok 10160 # correct ring bond data 205: ok 10161 # correct ring bond data 205: ok 10162 # correct ring bond data 205: ok 10163 # correct ring bond data 205: ok 10164 # correct ring bond data 205: ok 10165 # correct ring bond data 205: ok 10166 # correct ring bond data 205: ok 10167 # correct ring bond data 205: ok 10168 # correct ring bond data 205: ok 10169 # correct ring bond data 205: ok 10170 # correct ring bond data 205: ok 10171 # correct ring bond data 205: ok 10172 # correct ring bond data 205: ok 10173 # correct ring bond data 205: ok 10174 # correct ring bond data 205: ok 10175 # SSSR size matches reference 205: ok 10176 # correct SSSR count 205: ok 10177 # ring membership passed 205: ok 10178 # correct SSSR count 205: ok 10179 # ring membership passed 205: ok 10180 # correct SSSR count 205: ok 10181 # ring membership passed 205: ok 10182 # correct SSSR count 205: ok 10183 # ring membership passed 205: ok 10184 # correct SSSR count 205: ok 10185 # ring membership passed 205: ok 10186 # correct SSSR count 205: ok 10187 # ring membership passed 205: ok 10188 # correct SSSR count 205: ok 10189 # ring membership passed 205: ok 10190 # correct SSSR count 205: ok 10191 # ring membership passed 205: ok 10192 # correct SSSR count 205: ok 10193 # ring membership passed 205: ok 10194 # correct SSSR count 205: ok 10195 # ring membership passed 205: ok 10196 # correct SSSR count 205: ok 10197 # ring membership passed 205: ok 10198 # correct SSSR count 205: ok 10199 # ring membership passed 205: ok 10200 # correct SSSR count 205: ok 10201 # ring membership passed 205: ok 10202 # correct SSSR count 205: ok 10203 # ring membership passed 205: ok 10204 # correct SSSR count 205: ok 10205 # ring membership passed 205: ok 10206 # correct SSSR count 205: ok 10207 # ring membership passed 205: ok 10208 # correct SSSR count 205: ok 10209 # ring membership passed 205: ok 10210 # correct SSSR count 205: ok 10211 # ring membership passed 205: ok 10212 # correct SSSR count 205: ok 10213 # ring membership passed 205: ok 10214 # correct SSSR count 205: ok 10215 # ring membership passed 205: ok 10216 # correct ring bond data 205: ok 10217 # correct ring bond data 205: ok 10218 # correct ring bond data 205: ok 10219 # correct ring bond data 205: ok 10220 # correct ring bond data 205: ok 10221 # correct ring bond data 205: ok 10222 # correct ring bond data 205: ok 10223 # correct ring bond data 205: ok 10224 # correct ring bond data 205: ok 10225 # correct ring bond data 205: ok 10226 # correct ring bond data 205: ok 10227 # correct ring bond data 205: ok 10228 # correct ring bond data 205: ok 10229 # correct ring bond data 205: ok 10230 # correct ring bond data 205: ok 10231 # correct ring bond data 205: ok 10232 # correct ring bond data 205: ok 10233 # correct ring bond data 205: ok 10234 # correct ring bond data 205: ok 10235 # correct ring bond data 205: ok 10236 # correct ring bond data 205: ok 10237 # correct ring bond data 205: ok 10238 # correct ring bond data 205: ok 10239 # correct ring bond data 205: ok 10240 # correct ring bond data 205: ok 10241 # correct ring bond data 205: ok 10242 # correct ring bond data 205: ok 10243 # correct ring bond data 205: ok 10244 # correct ring bond data 205: ok 10245 # SSSR size matches reference 205: ok 10246 # correct SSSR count 205: ok 10247 # ring membership passed 205: ok 10248 # correct SSSR count 205: ok 10249 # ring membership passed 205: ok 10250 # correct SSSR count 205: ok 10251 # ring membership passed 205: ok 10252 # correct SSSR count 205: ok 10253 # ring membership passed 205: ok 10254 # correct SSSR count 205: ok 10255 # ring membership passed 205: ok 10256 # correct SSSR count 205: ok 10257 # ring membership passed 205: ok 10258 # correct SSSR count 205: ok 10259 # ring membership passed 205: ok 10260 # correct SSSR count 205: ok 10261 # ring membership passed 205: ok 10262 # correct SSSR count 205: ok 10263 # ring membership passed 205: ok 10264 # correct SSSR count 205: ok 10265 # ring membership passed 205: ok 10266 # correct SSSR count 205: ok 10267 # ring membership passed 205: ok 10268 # correct SSSR count 205: ok 10269 # ring membership passed 205: ok 10270 # correct SSSR count 205: ok 10271 # ring membership passed 205: ok 10272 # correct SSSR count 205: ok 10273 # ring membership passed 205: ok 10274 # correct SSSR count 205: ok 10275 # ring membership passed 205: ok 10276 # correct SSSR count 205: ok 10277 # ring membership passed 205: ok 10278 # correct SSSR count 205: ok 10279 # ring membership passed 205: ok 10280 # correct SSSR count 205: ok 10281 # ring membership passed 205: ok 10282 # correct SSSR count 205: ok 10283 # ring membership passed 205: ok 10284 # correct SSSR count 205: ok 10285 # ring membership passed 205: ok 10286 # correct SSSR count 205: ok 10287 # ring membership passed 205: ok 10288 # correct SSSR count 205: ok 10289 # ring membership passed 205: ok 10290 # correct SSSR count 205: ok 10291 # ring membership passed 205: ok 10292 # correct SSSR count 205: ok 10293 # ring membership passed 205: ok 10294 # correct SSSR count 205: ok 10295 # ring membership passed 205: ok 10296 # correct SSSR count 205: ok 10297 # ring membership passed 205: ok 10298 # correct ring bond data 205: ok 10299 # correct ring bond data 205: ok 10300 # correct ring bond data 205: ok 10301 # correct ring bond data 205: ok 10302 # correct ring bond data 205: ok 10303 # correct ring bond data 205: ok 10304 # correct ring bond data 205: ok 10305 # correct ring bond data 205: ok 10306 # correct ring bond data 205: ok 10307 # correct ring bond data 205: ok 10308 # correct ring bond data 205: ok 10309 # correct ring bond data 205: ok 10310 # correct ring bond data 205: ok 10311 # correct ring bond data 205: ok 10312 # correct ring bond data 205: ok 10313 # correct ring bond data 205: ok 10314 # SSSR size matches reference 205: ok 10315 # correct SSSR count 205: ok 10316 # ring membership passed 205: ok 10317 # correct SSSR count 205: ok 10318 # ring membership passed 205: ok 10319 # correct SSSR count 205: ok 10320 # ring membership passed 205: ok 10321 # correct SSSR count 205: ok 10322 # ring membership passed 205: ok 10323 # correct SSSR count 205: ok 10324 # ring membership passed 205: ok 10325 # correct SSSR count 205: ok 10326 # ring membership passed 205: ok 10327 # correct SSSR count 205: ok 10328 # ring membership passed 205: ok 10329 # correct SSSR count 205: ok 10330 # ring membership passed 205: ok 10331 # correct SSSR count 205: ok 10332 # ring membership passed 205: ok 10333 # correct SSSR count 205: ok 10334 # ring membership passed 205: ok 10335 # correct SSSR count 205: ok 10336 # ring membership passed 205: ok 10337 # correct SSSR count 205: ok 10338 # ring membership passed 205: ok 10339 # correct SSSR count 205: ok 10340 # ring membership passed 205: ok 10341 # correct SSSR count 205: ok 10342 # ring membership passed 205: ok 10343 # correct SSSR count 205: ok 10344 # ring membership passed 205: ok 10345 # correct ring bond data 205: ok 10346 # correct ring bond data 205: ok 10347 # correct ring bond data 205: ok 10348 # correct ring bond data 205: ok 10349 # correct ring bond data 205: ok 10350 # correct ring bond data 205: ok 10351 # correct ring bond data 205: ok 10352 # correct ring bond data 205: ok 10353 # correct ring bond data 205: ok 10354 # correct ring bond data 205: ok 10355 # correct ring bond data 205: ok 10356 # correct ring bond data 205: ok 10357 # correct ring bond data 205: ok 10358 # correct ring bond data 205: ok 10359 # correct ring bond data 205: ok 10360 # correct ring bond data 205: ok 10361 # correct ring bond data 205: ok 10362 # correct ring bond data 205: ok 10363 # correct ring bond data 205: ok 10364 # correct ring bond data 205: ok 10365 # correct ring bond data 205: ok 10366 # SSSR size matches reference 205: ok 10367 # correct SSSR count 205: ok 10368 # ring membership passed 205: ok 10369 # correct SSSR count 205: ok 10370 # ring membership passed 205: ok 10371 # correct SSSR count 205: ok 10372 # ring membership passed 205: ok 10373 # correct SSSR count 205: ok 10374 # ring membership passed 205: ok 10375 # correct SSSR count 205: ok 10376 # ring membership passed 205: ok 10377 # correct SSSR count 205: ok 10378 # ring membership passed 205: ok 10379 # correct SSSR count 205: ok 10380 # ring membership passed 205: ok 10381 # correct SSSR count 205: ok 10382 # ring membership passed 205: ok 10383 # correct SSSR count 205: ok 10384 # ring membership passed 205: ok 10385 # correct SSSR count 205: ok 10386 # ring membership passed 205: ok 10387 # correct SSSR count 205: ok 10388 # ring membership passed 205: ok 10389 # correct SSSR count 205: ok 10390 # ring membership passed 205: ok 10391 # correct SSSR count 205: ok 10392 # ring membership passed 205: ok 10393 # correct SSSR count 205: ok 10394 # ring membership passed 205: ok 10395 # correct SSSR count 205: ok 10396 # ring membership passed 205: ok 10397 # correct SSSR count 205: ok 10398 # ring membership passed 205: ok 10399 # correct SSSR count 205: ok 10400 # ring membership passed 205: ok 10401 # correct SSSR count 205: ok 10402 # ring membership passed 205: ok 10403 # correct SSSR count 205: ok 10404 # ring membership passed 205: ok 10405 # correct SSSR count 205: ok 10406 # ring membership passed 205: ok 10407 # correct ring bond data 205: ok 10408 # correct ring bond data 205: ok 10409 # correct ring bond data 205: ok 10410 # correct ring bond data 205: ok 10411 # correct ring bond data 205: ok 10412 # correct ring bond data 205: ok 10413 # correct ring bond data 205: ok 10414 # correct ring bond data 205: ok 10415 # correct ring bond data 205: ok 10416 # correct ring bond data 205: ok 10417 # correct ring bond data 205: ok 10418 # correct ring bond data 205: ok 10419 # correct ring bond data 205: ok 10420 # correct ring bond data 205: ok 10421 # correct ring bond data 205: ok 10422 # correct ring bond data 205: ok 10423 # correct ring bond data 205: ok 10424 # correct ring bond data 205: ok 10425 # correct ring bond data 205: ok 10426 # correct ring bond data 205: ok 10427 # correct ring bond data 205: ok 10428 # correct ring bond data 205: ok 10429 # correct ring bond data 205: ok 10430 # correct ring bond data 205: ok 10431 # correct ring bond data 205: ok 10432 # correct ring bond data 205: ok 10433 # correct ring bond data 205: ok 10434 # correct ring bond data 205: ok 10435 # SSSR size matches reference 205: ok 10436 # correct SSSR count 205: ok 10437 # ring membership passed 205: ok 10438 # correct SSSR count 205: ok 10439 # ring membership passed 205: ok 10440 # correct SSSR count 205: ok 10441 # ring membership passed 205: ok 10442 # correct SSSR count 205: ok 10443 # ring membership passed 205: ok 10444 # correct SSSR count 205: ok 10445 # ring membership passed 205: ok 10446 # correct SSSR count 205: ok 10447 # ring membership passed 205: ok 10448 # correct SSSR count 205: ok 10449 # ring membership passed 205: ok 10450 # correct SSSR count 205: ok 10451 # ring membership passed 205: ok 10452 # correct SSSR count 205: ok 10453 # ring membership passed 205: ok 10454 # correct SSSR count 205: ok 10455 # ring membership passed 205: ok 10456 # correct SSSR count 205: ok 10457 # ring membership passed 205: ok 10458 # correct SSSR count 205: ok 10459 # ring membership passed 205: ok 10460 # correct SSSR count 205: ok 10461 # ring membership passed 205: ok 10462 # correct SSSR count 205: ok 10463 # ring membership passed 205: ok 10464 # correct SSSR count 205: ok 10465 # ring membership passed 205: ok 10466 # correct SSSR count 205: ok 10467 # ring membership passed 205: ok 10468 # correct SSSR count 205: ok 10469 # ring membership passed 205: ok 10470 # correct SSSR count 205: ok 10471 # ring membership passed 205: ok 10472 # correct SSSR count 205: ok 10473 # ring membership passed 205: ok 10474 # correct SSSR count 205: ok 10475 # ring membership passed 205: ok 10476 # correct SSSR count 205: ok 10477 # ring membership passed 205: ok 10478 # correct SSSR count 205: ok 10479 # ring membership passed 205: ok 10480 # correct SSSR count 205: ok 10481 # ring membership passed 205: ok 10482 # correct SSSR count 205: ok 10483 # ring membership passed 205: ok 10484 # correct SSSR count 205: ok 10485 # ring membership passed 205: ok 10486 # correct SSSR count 205: ok 10487 # ring membership passed 205: ok 10488 # correct SSSR count 205: ok 10489 # ring membership passed 205: ok 10490 # correct ring bond data 205: ok 10491 # correct ring bond data 205: ok 10492 # correct ring bond data 205: ok 10493 # correct ring bond data 205: ok 10494 # correct ring bond data 205: ok 10495 # correct ring bond data 205: ok 10496 # correct ring bond data 205: ok 10497 # correct ring bond data 205: ok 10498 # correct ring bond data 205: ok 10499 # correct ring bond data 205: ok 10500 # correct ring bond data 205: ok 10501 # correct ring bond data 205: ok 10502 # correct ring bond data 205: ok 10503 # correct ring bond data 205: ok 10504 # correct ring bond data 205: ok 10505 # correct ring bond data 205: ok 10506 # correct ring bond data 205: ok 10507 # correct ring bond data 205: ok 10508 # correct ring bond data 205: ok 10509 # SSSR size matches reference 205: ok 10510 # correct SSSR count 205: ok 10511 # ring membership passed 205: ok 10512 # correct SSSR count 205: ok 10513 # ring membership passed 205: ok 10514 # correct SSSR count 205: ok 10515 # ring membership passed 205: ok 10516 # correct SSSR count 205: ok 10517 # ring membership passed 205: ok 10518 # correct SSSR count 205: ok 10519 # ring membership passed 205: ok 10520 # correct SSSR count 205: ok 10521 # ring membership passed 205: ok 10522 # correct SSSR count 205: ok 10523 # ring membership passed 205: ok 10524 # correct SSSR count 205: ok 10525 # ring membership passed 205: ok 10526 # correct SSSR count 205: ok 10527 # ring membership passed 205: ok 10528 # correct SSSR count 205: ok 10529 # ring membership passed 205: ok 10530 # correct SSSR count 205: ok 10531 # ring membership passed 205: ok 10532 # correct SSSR count 205: ok 10533 # ring membership passed 205: ok 10534 # correct SSSR count 205: ok 10535 # ring membership passed 205: ok 10536 # correct SSSR count 205: ok 10537 # ring membership passed 205: ok 10538 # correct SSSR count 205: ok 10539 # ring membership passed 205: ok 10540 # correct SSSR count 205: ok 10541 # ring membership passed 205: ok 10542 # correct SSSR count 205: ok 10543 # ring membership passed 205: ok 10544 # correct SSSR count 205: ok 10545 # ring membership passed 205: ok 10546 # correct ring bond data 205: ok 10547 # correct ring bond data 205: ok 10548 # correct ring bond data 205: ok 10549 # correct ring bond data 205: ok 10550 # correct ring bond data 205: ok 10551 # correct ring bond data 205: ok 10552 # correct ring bond data 205: ok 10553 # correct ring bond data 205: ok 10554 # correct ring bond data 205: ok 10555 # correct ring bond data 205: ok 10556 # correct ring bond data 205: ok 10557 # correct ring bond data 205: ok 10558 # correct ring bond data 205: ok 10559 # correct ring bond data 205: ok 10560 # correct ring bond data 205: ok 10561 # correct ring bond data 205: ok 10562 # correct ring bond data 205: ok 10563 # correct ring bond data 205: ok 10564 # correct ring bond data 205: ok 10565 # correct ring bond data 205: ok 10566 # correct ring bond data 205: ok 10567 # correct ring bond data 205: ok 10568 # correct ring bond data 205: ok 10569 # correct ring bond data 205: ok 10570 # correct ring bond data 205: ok 10571 # SSSR size matches reference 205: ok 10572 # correct SSSR count 205: ok 10573 # ring membership passed 205: ok 10574 # correct SSSR count 205: ok 10575 # ring membership passed 205: ok 10576 # correct SSSR count 205: ok 10577 # ring membership passed 205: ok 10578 # correct SSSR count 205: ok 10579 # ring membership passed 205: ok 10580 # correct SSSR count 205: ok 10581 # ring membership passed 205: ok 10582 # correct SSSR count 205: ok 10583 # ring membership passed 205: ok 10584 # correct SSSR count 205: ok 10585 # ring membership passed 205: ok 10586 # correct SSSR count 205: ok 10587 # ring membership passed 205: ok 10588 # correct SSSR count 205: ok 10589 # ring membership passed 205: ok 10590 # correct SSSR count 205: ok 10591 # ring membership passed 205: ok 10592 # correct SSSR count 205: ok 10593 # ring membership passed 205: ok 10594 # correct SSSR count 205: ok 10595 # ring membership passed 205: ok 10596 # correct SSSR count 205: ok 10597 # ring membership passed 205: ok 10598 # correct SSSR count 205: ok 10599 # ring membership passed 205: ok 10600 # correct SSSR count 205: ok 10601 # ring membership passed 205: ok 10602 # correct SSSR count 205: ok 10603 # ring membership passed 205: ok 10604 # correct SSSR count 205: ok 10605 # ring membership passed 205: ok 10606 # correct SSSR count 205: ok 10607 # ring membership passed 205: ok 10608 # correct SSSR count 205: ok 10609 # ring membership passed 205: ok 10610 # correct SSSR count 205: ok 10611 # ring membership passed 205: ok 10612 # correct SSSR count 205: ok 10613 # ring membership passed 205: ok 10614 # correct SSSR count 205: ok 10615 # ring membership passed 205: ok 10616 # correct SSSR count 205: ok 10617 # ring membership passed 205: ok 10618 # correct ring bond data 205: ok 10619 # correct ring bond data 205: ok 10620 # correct ring bond data 205: ok 10621 # correct ring bond data 205: ok 10622 # correct ring bond data 205: ok 10623 # correct ring bond data 205: ok 10624 # correct ring bond data 205: ok 10625 # correct ring bond data 205: ok 10626 # correct ring bond data 205: ok 10627 # correct ring bond data 205: ok 10628 # correct ring bond data 205: ok 10629 # correct ring bond data 205: ok 10630 # correct ring bond data 205: ok 10631 # correct ring bond data 205: ok 10632 # correct ring bond data 205: ok 10633 # correct ring bond data 205: ok 10634 # correct ring bond data 205: ok 10635 # correct ring bond data 205: ok 10636 # correct ring bond data 205: ok 10637 # correct ring bond data 205: ok 10638 # correct ring bond data 205: ok 10639 # correct ring bond data 205: ok 10640 # correct ring bond data 205: ok 10641 # correct ring bond data 205: ok 10642 # SSSR size matches reference 205: ok 10643 # correct SSSR count 205: ok 10644 # ring membership passed 205: ok 10645 # correct SSSR count 205: ok 10646 # ring membership passed 205: ok 10647 # correct SSSR count 205: ok 10648 # ring membership passed 205: ok 10649 # correct SSSR count 205: ok 10650 # ring membership passed 205: ok 10651 # correct SSSR count 205: ok 10652 # ring membership passed 205: ok 10653 # correct SSSR count 205: ok 10654 # ring membership passed 205: ok 10655 # correct SSSR count 205: ok 10656 # ring membership passed 205: ok 10657 # correct SSSR count 205: ok 10658 # ring membership passed 205: ok 10659 # correct SSSR count 205: ok 10660 # ring membership passed 205: ok 10661 # correct SSSR count 205: ok 10662 # ring membership passed 205: ok 10663 # correct SSSR count 205: ok 10664 # ring membership passed 205: ok 10665 # correct SSSR count 205: ok 10666 # ring membership passed 205: ok 10667 # correct SSSR count 205: ok 10668 # ring membership passed 205: ok 10669 # correct SSSR count 205: ok 10670 # ring membership passed 205: ok 10671 # correct SSSR count 205: ok 10672 # ring membership passed 205: ok 10673 # correct SSSR count 205: ok 10674 # ring membership passed 205: ok 10675 # correct SSSR count 205: ok 10676 # ring membership passed 205: ok 10677 # correct SSSR count 205: ok 10678 # ring membership passed 205: ok 10679 # correct SSSR count 205: ok 10680 # ring membership passed 205: ok 10681 # correct SSSR count 205: ok 10682 # ring membership passed 205: ok 10683 # correct SSSR count 205: ok 10684 # ring membership passed 205: ok 10685 # correct SSSR count 205: ok 10686 # ring membership passed 205: ok 10687 # correct ring bond data 205: ok 10688 # correct ring bond data 205: ok 10689 # correct ring bond data 205: ok 10690 # correct ring bond data 205: ok 10691 # correct ring bond data 205: ok 10692 # correct ring bond data 205: ok 10693 # correct ring bond data 205: ok 10694 # correct ring bond data 205: ok 10695 # correct ring bond data 205: ok 10696 # correct ring bond data 205: ok 10697 # correct ring bond data 205: ok 10698 # correct ring bond data 205: ok 10699 # correct ring bond data 205: ok 10700 # correct ring bond data 205: ok 10701 # correct ring bond data 205: ok 10702 # correct ring bond data 205: ok 10703 # correct ring bond data 205: ok 10704 # correct ring bond data 205: ok 10705 # correct ring bond data 205: ok 10706 # SSSR size matches reference 205: ok 10707 # correct SSSR count 205: ok 10708 # ring membership passed 205: ok 10709 # correct SSSR count 205: ok 10710 # ring membership passed 205: ok 10711 # correct SSSR count 205: ok 10712 # ring membership passed 205: ok 10713 # correct SSSR count 205: ok 10714 # ring membership passed 205: ok 10715 # correct SSSR count 205: ok 10716 # ring membership passed 205: ok 10717 # correct SSSR count 205: ok 10718 # ring membership passed 205: ok 10719 # correct SSSR count 205: ok 10720 # ring membership passed 205: ok 10721 # correct SSSR count 205: ok 10722 # ring membership passed 205: ok 10723 # correct SSSR count 205: ok 10724 # ring membership passed 205: ok 10725 # correct SSSR count 205: ok 10726 # ring membership passed 205: ok 10727 # correct SSSR count 205: ok 10728 # ring membership passed 205: ok 10729 # correct SSSR count 205: ok 10730 # ring membership passed 205: ok 10731 # correct SSSR count 205: ok 10732 # ring membership passed 205: ok 10733 # correct SSSR count 205: ok 10734 # ring membership passed 205: ok 10735 # correct SSSR count 205: ok 10736 # ring membership passed 205: ok 10737 # correct SSSR count 205: ok 10738 # ring membership passed 205: ok 10739 # correct SSSR count 205: ok 10740 # ring membership passed 205: ok 10741 # correct SSSR count 205: ok 10742 # ring membership passed 205: ok 10743 # correct SSSR count 205: ok 10744 # ring membership passed 205: ok 10745 # correct ring bond data 205: ok 10746 # correct ring bond data 205: ok 10747 # correct ring bond data 205: ok 10748 # correct ring bond data 205: ok 10749 # correct ring bond data 205: ok 10750 # correct ring bond data 205: ok 10751 # correct ring bond data 205: ok 10752 # correct ring bond data 205: ok 10753 # correct ring bond data 205: ok 10754 # correct ring bond data 205: ok 10755 # correct ring bond data 205: ok 10756 # correct ring bond data 205: ok 10757 # correct ring bond data 205: ok 10758 # correct ring bond data 205: ok 10759 # correct ring bond data 205: ok 10760 # correct ring bond data 205: ok 10761 # SSSR size matches reference 205: ok 10762 # correct SSSR count 205: ok 10763 # ring membership passed 205: ok 10764 # correct SSSR count 205: ok 10765 # ring membership passed 205: ok 10766 # correct SSSR count 205: ok 10767 # ring membership passed 205: ok 10768 # correct SSSR count 205: ok 10769 # ring membership passed 205: ok 10770 # correct SSSR count 205: ok 10771 # ring membership passed 205: ok 10772 # correct SSSR count 205: ok 10773 # ring membership passed 205: ok 10774 # correct SSSR count 205: ok 10775 # ring membership passed 205: ok 10776 # correct SSSR count 205: ok 10777 # ring membership passed 205: ok 10778 # correct SSSR count 205: ok 10779 # ring membership passed 205: ok 10780 # correct SSSR count 205: ok 10781 # ring membership passed 205: ok 10782 # correct SSSR count 205: ok 10783 # ring membership passed 205: ok 10784 # correct SSSR count 205: ok 10785 # ring membership passed 205: ok 10786 # correct SSSR count 205: ok 10787 # ring membership passed 205: ok 10788 # correct SSSR count 205: ok 10789 # ring membership passed 205: ok 10790 # correct SSSR count 205: ok 10791 # ring membership passed 205: ok 10792 # correct ring bond data 205: ok 10793 # correct ring bond data 205: ok 10794 # correct ring bond data 205: ok 10795 # correct ring bond data 205: ok 10796 # correct ring bond data 205: ok 10797 # correct ring bond data 205: ok 10798 # correct ring bond data 205: ok 10799 # correct ring bond data 205: ok 10800 # correct ring bond data 205: ok 10801 # correct ring bond data 205: ok 10802 # correct ring bond data 205: ok 10803 # correct ring bond data 205: ok 10804 # correct ring bond data 205: ok 10805 # correct ring bond data 205: ok 10806 # correct ring bond data 205: ok 10807 # SSSR size matches reference 205: ok 10808 # correct SSSR count 205: ok 10809 # ring membership passed 205: ok 10810 # correct SSSR count 205: ok 10811 # ring membership passed 205: ok 10812 # correct SSSR count 205: ok 10813 # ring membership passed 205: ok 10814 # correct SSSR count 205: ok 10815 # ring membership passed 205: ok 10816 # correct SSSR count 205: ok 10817 # ring membership passed 205: ok 10818 # correct SSSR count 205: ok 10819 # ring membership passed 205: ok 10820 # correct SSSR count 205: ok 10821 # ring membership passed 205: ok 10822 # correct SSSR count 205: ok 10823 # ring membership passed 205: ok 10824 # correct SSSR count 205: ok 10825 # ring membership passed 205: ok 10826 # correct SSSR count 205: ok 10827 # ring membership passed 205: ok 10828 # correct SSSR count 205: ok 10829 # ring membership passed 205: ok 10830 # correct SSSR count 205: ok 10831 # ring membership passed 205: ok 10832 # correct SSSR count 205: ok 10833 # ring membership passed 205: ok 10834 # correct SSSR count 205: ok 10835 # ring membership passed 205: ok 10836 # correct ring bond data 205: ok 10837 # correct ring bond data 205: ok 10838 # correct ring bond data 205: ok 10839 # correct ring bond data 205: ok 10840 # correct ring bond data 205: ok 10841 # correct ring bond data 205: ok 10842 # correct ring bond data 205: ok 10843 # correct ring bond data 205: ok 10844 # correct ring bond data 205: ok 10845 # correct ring bond data 205: ok 10846 # correct ring bond data 205: ok 10847 # correct ring bond data 205: ok 10848 # correct ring bond data 205: ok 10849 # correct ring bond data 205: ok 10850 # correct ring bond data 205: ok 10851 # correct ring bond data 205: ok 10852 # SSSR size matches reference 205: ok 10853 # correct SSSR count 205: ok 10854 # ring membership passed 205: ok 10855 # correct SSSR count 205: ok 10856 # ring membership passed 205: ok 10857 # correct SSSR count 205: ok 10858 # ring membership passed 205: ok 10859 # correct SSSR count 205: ok 10860 # ring membership passed 205: ok 10861 # correct SSSR count 205: ok 10862 # ring membership passed 205: ok 10863 # correct SSSR count 205: ok 10864 # ring membership passed 205: ok 10865 # correct SSSR count 205: ok 10866 # ring membership passed 205: ok 10867 # correct SSSR count 205: ok 10868 # ring membership passed 205: ok 10869 # correct SSSR count 205: ok 10870 # ring membership passed 205: ok 10871 # correct SSSR count 205: ok 10872 # ring membership passed 205: ok 10873 # correct SSSR count 205: ok 10874 # ring membership passed 205: ok 10875 # correct SSSR count 205: ok 10876 # ring membership passed 205: ok 10877 # correct SSSR count 205: ok 10878 # ring membership passed 205: ok 10879 # correct SSSR count 205: ok 10880 # ring membership passed 205: ok 10881 # correct SSSR count 205: ok 10882 # ring membership passed 205: ok 10883 # correct ring bond data 205: ok 10884 # correct ring bond data 205: ok 10885 # correct ring bond data 205: ok 10886 # correct ring bond data 205: ok 10887 # correct ring bond data 205: ok 10888 # correct ring bond data 205: ok 10889 # correct ring bond data 205: ok 10890 # correct ring bond data 205: ok 10891 # correct ring bond data 205: ok 10892 # correct ring bond data 205: ok 10893 # correct ring bond data 205: ok 10894 # correct ring bond data 205: ok 10895 # correct ring bond data 205: ok 10896 # correct ring bond data 205: ok 10897 # correct ring bond data 205: ok 10898 # correct ring bond data 205: ok 10899 # correct ring bond data 205: ok 10900 # correct ring bond data 205: ok 10901 # SSSR size matches reference 205: ok 10902 # correct SSSR count 205: ok 10903 # ring membership passed 205: ok 10904 # correct SSSR count 205: ok 10905 # ring membership passed 205: ok 10906 # correct SSSR count 205: ok 10907 # ring membership passed 205: ok 10908 # correct SSSR count 205: ok 10909 # ring membership passed 205: ok 10910 # correct SSSR count 205: ok 10911 # ring membership passed 205: ok 10912 # correct SSSR count 205: ok 10913 # ring membership passed 205: ok 10914 # correct SSSR count 205: ok 10915 # ring membership passed 205: ok 10916 # correct SSSR count 205: ok 10917 # ring membership passed 205: ok 10918 # correct SSSR count 205: ok 10919 # ring membership passed 205: ok 10920 # correct SSSR count 205: ok 10921 # ring membership passed 205: ok 10922 # correct SSSR count 205: ok 10923 # ring membership passed 205: ok 10924 # correct SSSR count 205: ok 10925 # ring membership passed 205: ok 10926 # correct SSSR count 205: ok 10927 # ring membership passed 205: ok 10928 # correct SSSR count 205: ok 10929 # ring membership passed 205: ok 10930 # correct SSSR count 205: ok 10931 # ring membership passed 205: ok 10932 # correct SSSR count 205: ok 10933 # ring membership passed 205: ok 10934 # correct SSSR count 205: ok 10935 # ring membership passed 205: ok 10936 # correct ring bond data 205: ok 10937 # correct ring bond data 205: ok 10938 # correct ring bond data 205: ok 10939 # correct ring bond data 205: ok 10940 # correct ring bond data 205: ok 10941 # correct ring bond data 205: ok 10942 # correct ring bond data 205: ok 10943 # correct ring bond data 205: ok 10944 # correct ring bond data 205: ok 10945 # correct ring bond data 205: ok 10946 # correct ring bond data 205: ok 10947 # correct ring bond data 205: ok 10948 # correct ring bond data 205: ok 10949 # correct ring bond data 205: ok 10950 # correct ring bond data 205: ok 10951 # correct ring bond data 205: ok 10952 # correct ring bond data 205: ok 10953 # correct ring bond data 205: ok 10954 # correct ring bond data 205: ok 10955 # correct ring bond data 205: ok 10956 # correct ring bond data 205: ok 10957 # correct ring bond data 205: ok 10958 # correct ring bond data 205: ok 10959 # correct ring bond data 205: ok 10960 # correct ring bond data 205: ok 10961 # correct ring bond data 205: ok 10962 # correct ring bond data 205: ok 10963 # correct ring bond data 205: ok 10964 # correct ring bond data 205: ok 10965 # correct ring bond data 205: ok 10966 # correct ring bond data 205: ok 10967 # correct ring bond data 205: ok 10968 # correct ring bond data 205: ok 10969 # correct ring bond data 205: ok 10970 # correct ring bond data 205: ok 10971 # correct ring bond data 205: ok 10972 # correct ring bond data 205: ok 10973 # correct ring bond data 205: ok 10974 # SSSR size matches reference 205: ok 10975 # correct SSSR count 205: ok 10976 # ring membership passed 205: ok 10977 # correct SSSR count 205: ok 10978 # ring membership passed 205: ok 10979 # correct SSSR count 205: ok 10980 # ring membership passed 205: ok 10981 # correct SSSR count 205: ok 10982 # ring membership passed 205: ok 10983 # correct SSSR count 205: ok 10984 # ring membership passed 205: ok 10985 # correct SSSR count 205: ok 10986 # ring membership passed 205: ok 10987 # correct SSSR count 205: ok 10988 # ring membership passed 205: ok 10989 # correct SSSR count 205: ok 10990 # ring membership passed 205: ok 10991 # correct SSSR count 205: ok 10992 # ring membership passed 205: ok 10993 # correct SSSR count 205: ok 10994 # ring membership passed 205: ok 10995 # correct SSSR count 205: ok 10996 # ring membership passed 205: ok 10997 # correct SSSR count 205: ok 10998 # ring membership passed 205: ok 10999 # correct SSSR count 205: ok 11000 # ring membership passed 205: ok 11001 # correct SSSR count 205: ok 11002 # ring membership passed 205: ok 11003 # correct SSSR count 205: ok 11004 # ring membership passed 205: ok 11005 # correct SSSR count 205: ok 11006 # ring membership passed 205: ok 11007 # correct SSSR count 205: ok 11008 # ring membership passed 205: ok 11009 # correct SSSR count 205: ok 11010 # ring membership passed 205: ok 11011 # correct SSSR count 205: ok 11012 # ring membership passed 205: ok 11013 # correct SSSR count 205: ok 11014 # ring membership passed 205: ok 11015 # correct SSSR count 205: ok 11016 # ring membership passed 205: ok 11017 # correct SSSR count 205: ok 11018 # ring membership passed 205: ok 11019 # correct SSSR count 205: ok 11020 # ring membership passed 205: ok 11021 # correct SSSR count 205: ok 11022 # ring membership passed 205: ok 11023 # correct SSSR count 205: ok 11024 # ring membership passed 205: ok 11025 # correct SSSR count 205: ok 11026 # ring membership passed 205: ok 11027 # correct SSSR count 205: ok 11028 # ring membership passed 205: ok 11029 # correct SSSR count 205: ok 11030 # ring membership passed 205: ok 11031 # correct SSSR count 205: ok 11032 # ring membership passed 205: ok 11033 # correct SSSR count 205: ok 11034 # ring membership passed 205: ok 11035 # correct SSSR count 205: ok 11036 # ring membership passed 205: ok 11037 # correct SSSR count 205: ok 11038 # ring membership passed 205: ok 11039 # correct SSSR count 205: ok 11040 # ring membership passed 205: ok 11041 # correct SSSR count 205: ok 11042 # ring membership passed 205: ok 11043 # correct SSSR count 205: ok 11044 # ring membership passed 205: ok 11045 # correct SSSR count 205: ok 11046 # ring membership passed 205: ok 11047 # correct ring bond data 205: ok 11048 # correct ring bond data 205: ok 11049 # correct ring bond data 205: ok 11050 # correct ring bond data 205: ok 11051 # correct ring bond data 205: ok 11052 # correct ring bond data 205: ok 11053 # correct ring bond data 205: ok 11054 # correct ring bond data 205: ok 11055 # correct ring bond data 205: ok 11056 # correct ring bond data 205: ok 11057 # correct ring bond data 205: ok 11058 # correct ring bond data 205: ok 11059 # correct ring bond data 205: ok 11060 # correct ring bond data 205: ok 11061 # correct ring bond data 205: ok 11062 # SSSR size matches reference 205: ok 11063 # correct SSSR count 205: ok 11064 # ring membership passed 205: ok 11065 # correct SSSR count 205: ok 11066 # ring membership passed 205: ok 11067 # correct SSSR count 205: ok 11068 # ring membership passed 205: ok 11069 # correct SSSR count 205: ok 11070 # ring membership passed 205: ok 11071 # correct SSSR count 205: ok 11072 # ring membership passed 205: ok 11073 # correct SSSR count 205: ok 11074 # ring membership passed 205: ok 11075 # correct SSSR count 205: ok 11076 # ring membership passed 205: ok 11077 # correct SSSR count 205: ok 11078 # ring membership passed 205: ok 11079 # correct SSSR count 205: ok 11080 # ring membership passed 205: ok 11081 # correct SSSR count 205: ok 11082 # ring membership passed 205: ok 11083 # correct SSSR count 205: ok 11084 # ring membership passed 205: ok 11085 # correct SSSR count 205: ok 11086 # ring membership passed 205: ok 11087 # correct SSSR count 205: ok 11088 # ring membership passed 205: ok 11089 # correct SSSR count 205: ok 11090 # ring membership passed 205: ok 11091 # correct ring bond data 205: ok 11092 # correct ring bond data 205: ok 11093 # correct ring bond data 205: ok 11094 # correct ring bond data 205: ok 11095 # correct ring bond data 205: ok 11096 # correct ring bond data 205: ok 11097 # correct ring bond data 205: ok 11098 # correct ring bond data 205: ok 11099 # correct ring bond data 205: ok 11100 # correct ring bond data 205: ok 11101 # correct ring bond data 205: ok 11102 # correct ring bond data 205: ok 11103 # correct ring bond data 205: ok 11104 # correct ring bond data 205: ok 11105 # correct ring bond data 205: ok 11106 # correct ring bond data 205: ok 11107 # correct ring bond data 205: ok 11108 # correct ring bond data 205: ok 11109 # correct ring bond data 205: ok 11110 # correct ring bond data 205: ok 11111 # correct ring bond data 205: ok 11112 # correct ring bond data 205: ok 11113 # correct ring bond data 205: ok 11114 # correct ring bond data 205: ok 11115 # correct ring bond data 205: ok 11116 # SSSR size matches reference 205: ok 11117 # correct SSSR count 205: ok 11118 # ring membership passed 205: ok 11119 # correct SSSR count 205: ok 11120 # ring membership passed 205: ok 11121 # correct SSSR count 205: ok 11122 # ring membership passed 205: ok 11123 # correct SSSR count 205: ok 11124 # ring membership passed 205: ok 11125 # correct SSSR count 205: ok 11126 # ring membership passed 205: ok 11127 # correct SSSR count 205: ok 11128 # ring membership passed 205: ok 11129 # correct SSSR count 205: ok 11130 # ring membership passed 205: ok 11131 # correct SSSR count 205: ok 11132 # ring membership passed 205: ok 11133 # correct SSSR count 205: ok 11134 # ring membership passed 205: ok 11135 # correct SSSR count 205: ok 11136 # ring membership passed 205: ok 11137 # correct SSSR count 205: ok 11138 # ring membership passed 205: ok 11139 # correct SSSR count 205: ok 11140 # ring membership passed 205: ok 11141 # correct SSSR count 205: ok 11142 # ring membership passed 205: ok 11143 # correct SSSR count 205: ok 11144 # ring membership passed 205: ok 11145 # correct SSSR count 205: ok 11146 # ring membership passed 205: ok 11147 # correct SSSR count 205: ok 11148 # ring membership passed 205: ok 11149 # correct SSSR count 205: ok 11150 # ring membership passed 205: ok 11151 # correct SSSR count 205: ok 11152 # ring membership passed 205: ok 11153 # correct SSSR count 205: ok 11154 # ring membership passed 205: ok 11155 # correct SSSR count 205: ok 11156 # ring membership passed 205: ok 11157 # correct SSSR count 205: ok 11158 # ring membership passed 205: ok 11159 # correct SSSR count 205: ok 11160 # ring membership passed 205: ok 11161 # correct SSSR count 205: ok 11162 # ring membership passed 205: ok 11163 # correct ring bond data 205: ok 11164 # correct ring bond data 205: ok 11165 # correct ring bond data 205: ok 11166 # correct ring bond data 205: ok 11167 # correct ring bond data 205: ok 11168 # correct ring bond data 205: ok 11169 # correct ring bond data 205: ok 11170 # correct ring bond data 205: ok 11171 # correct ring bond data 205: ok 11172 # correct ring bond data 205: ok 11173 # correct ring bond data 205: ok 11174 # correct ring bond data 205: ok 11175 # correct ring bond data 205: ok 11176 # correct ring bond data 205: ok 11177 # correct ring bond data 205: ok 11178 # correct ring bond data 205: ok 11179 # correct ring bond data 205: ok 11180 # correct ring bond data 205: ok 11181 # correct ring bond data 205: ok 11182 # correct ring bond data 205: ok 11183 # SSSR size matches reference 205: ok 11184 # correct SSSR count 205: ok 11185 # ring membership passed 205: ok 11186 # correct SSSR count 205: ok 11187 # ring membership passed 205: ok 11188 # correct SSSR count 205: ok 11189 # ring membership passed 205: ok 11190 # correct SSSR count 205: ok 11191 # ring membership passed 205: ok 11192 # correct SSSR count 205: ok 11193 # ring membership passed 205: ok 11194 # correct SSSR count 205: ok 11195 # ring membership passed 205: ok 11196 # correct SSSR count 205: ok 11197 # ring membership passed 205: ok 11198 # correct SSSR count 205: ok 11199 # ring membership passed 205: ok 11200 # correct SSSR count 205: ok 11201 # ring membership passed 205: ok 11202 # correct SSSR count 205: ok 11203 # ring membership passed 205: ok 11204 # correct SSSR count 205: ok 11205 # ring membership passed 205: ok 11206 # correct SSSR count 205: ok 11207 # ring membership passed 205: ok 11208 # correct SSSR count 205: ok 11209 # ring membership passed 205: ok 11210 # correct SSSR count 205: ok 11211 # ring membership passed 205: ok 11212 # correct SSSR count 205: ok 11213 # ring membership passed 205: ok 11214 # correct SSSR count 205: ok 11215 # ring membership passed 205: ok 11216 # correct SSSR count 205: ok 11217 # ring membership passed 205: ok 11218 # correct SSSR count 205: ok 11219 # ring membership passed 205: ok 11220 # correct ring bond data 205: ok 11221 # correct ring bond data 205: ok 11222 # correct ring bond data 205: ok 11223 # correct ring bond data 205: ok 11224 # correct ring bond data 205: ok 11225 # correct ring bond data 205: ok 11226 # correct ring bond data 205: ok 11227 # correct ring bond data 205: ok 11228 # correct ring bond data 205: ok 11229 # correct ring bond data 205: ok 11230 # correct ring bond data 205: ok 11231 # correct ring bond data 205: ok 11232 # correct ring bond data 205: ok 11233 # correct ring bond data 205: ok 11234 # correct ring bond data 205: ok 11235 # correct ring bond data 205: ok 11236 # correct ring bond data 205: ok 11237 # correct ring bond data 205: ok 11238 # correct ring bond data 205: ok 11239 # correct ring bond data 205: ok 11240 # SSSR size matches reference 205: ok 11241 # correct SSSR count 205: ok 11242 # ring membership passed 205: ok 11243 # correct SSSR count 205: ok 11244 # ring membership passed 205: ok 11245 # correct SSSR count 205: ok 11246 # ring membership passed 205: ok 11247 # correct SSSR count 205: ok 11248 # ring membership passed 205: ok 11249 # correct SSSR count 205: ok 11250 # ring membership passed 205: ok 11251 # correct SSSR count 205: ok 11252 # ring membership passed 205: ok 11253 # correct SSSR count 205: ok 11254 # ring membership passed 205: ok 11255 # correct SSSR count 205: ok 11256 # ring membership passed 205: ok 11257 # correct SSSR count 205: ok 11258 # ring membership passed 205: ok 11259 # correct SSSR count 205: ok 11260 # ring membership passed 205: ok 11261 # correct SSSR count 205: ok 11262 # ring membership passed 205: ok 11263 # correct SSSR count 205: ok 11264 # ring membership passed 205: ok 11265 # correct SSSR count 205: ok 11266 # ring membership passed 205: ok 11267 # correct SSSR count 205: ok 11268 # ring membership passed 205: ok 11269 # correct SSSR count 205: ok 11270 # ring membership passed 205: ok 11271 # correct SSSR count 205: ok 11272 # ring membership passed 205: ok 11273 # correct SSSR count 205: ok 11274 # ring membership passed 205: ok 11275 # correct SSSR count 205: ok 11276 # ring membership passed 205: ok 11277 # correct ring bond data 205: ok 11278 # correct ring bond data 205: ok 11279 # correct ring bond data 205: ok 11280 # correct ring bond data 205: ok 11281 # correct ring bond data 205: ok 11282 # correct ring bond data 205: ok 11283 # correct ring bond data 205: ok 11284 # correct ring bond data 205: ok 11285 # correct ring bond data 205: ok 11286 # correct ring bond data 205: ok 11287 # correct ring bond data 205: ok 11288 # correct ring bond data 205: ok 11289 # correct ring bond data 205: ok 11290 # correct ring bond data 205: ok 11291 # correct ring bond data 205: ok 11292 # correct ring bond data 205: ok 11293 # correct ring bond data 205: ok 11294 # SSSR size matches reference 205: ok 11295 # correct SSSR count 205: ok 11296 # ring membership passed 205: ok 11297 # correct SSSR count 205: ok 11298 # ring membership passed 205: ok 11299 # correct SSSR count 205: ok 11300 # ring membership passed 205: ok 11301 # correct SSSR count 205: ok 11302 # ring membership passed 205: ok 11303 # correct SSSR count 205: ok 11304 # ring membership passed 205: ok 11305 # correct SSSR count 205: ok 11306 # ring membership passed 205: ok 11307 # correct SSSR count 205: ok 11308 # ring membership passed 205: ok 11309 # correct SSSR count 205: ok 11310 # ring membership passed 205: ok 11311 # correct SSSR count 205: ok 11312 # ring membership passed 205: ok 11313 # correct SSSR count 205: ok 11314 # ring membership passed 205: ok 11315 # correct SSSR count 205: ok 11316 # ring membership passed 205: ok 11317 # correct SSSR count 205: ok 11318 # ring membership passed 205: ok 11319 # correct SSSR count 205: ok 11320 # ring membership passed 205: ok 11321 # correct SSSR count 205: ok 11322 # ring membership passed 205: ok 11323 # correct SSSR count 205: ok 11324 # ring membership passed 205: ok 11325 # correct SSSR count 205: ok 11326 # ring membership passed 205: ok 11327 # correct SSSR count 205: ok 11328 # ring membership passed 205: ok 11329 # correct ring bond data 205: ok 11330 # correct ring bond data 205: ok 11331 # correct ring bond data 205: ok 11332 # correct ring bond data 205: ok 11333 # correct ring bond data 205: ok 11334 # correct ring bond data 205: ok 11335 # correct ring bond data 205: ok 11336 # correct ring bond data 205: ok 11337 # correct ring bond data 205: ok 11338 # correct ring bond data 205: ok 11339 # correct ring bond data 205: ok 11340 # correct ring bond data 205: ok 11341 # correct ring bond data 205: ok 11342 # correct ring bond data 205: ok 11343 # correct ring bond data 205: ok 11344 # correct ring bond data 205: ok 11345 # correct ring bond data 205: ok 11346 # correct ring bond data 205: ok 11347 # correct ring bond data 205: ok 11348 # correct ring bond data 205: ok 11349 # correct ring bond data 205: ok 11350 # correct ring bond data 205: ok 11351 # correct ring bond data 205: ok 11352 # correct ring bond data 205: ok 11353 # correct ring bond data 205: ok 11354 # correct ring bond data 205: ok 11355 # correct ring bond data 205: ok 11356 # correct ring bond data 205: ok 11357 # correct ring bond data 205: ok 11358 # correct ring bond data 205: ok 11359 # correct ring bond data 205: ok 11360 # SSSR size matches reference 205: ok 11361 # correct SSSR count 205: ok 11362 # ring membership passed 205: ok 11363 # correct SSSR count 205: ok 11364 # ring membership passed 205: ok 11365 # correct SSSR count 205: ok 11366 # ring membership passed 205: ok 11367 # correct SSSR count 205: ok 11368 # ring membership passed 205: ok 11369 # correct SSSR count 205: ok 11370 # ring membership passed 205: ok 11371 # correct SSSR count 205: ok 11372 # ring membership passed 205: ok 11373 # correct SSSR count 205: ok 11374 # ring membership passed 205: ok 11375 # correct SSSR count 205: ok 11376 # ring membership passed 205: ok 11377 # correct SSSR count 205: ok 11378 # ring membership passed 205: ok 11379 # correct SSSR count 205: ok 11380 # ring membership passed 205: ok 11381 # correct SSSR count 205: ok 11382 # ring membership passed 205: ok 11383 # correct SSSR count 205: ok 11384 # ring membership passed 205: ok 11385 # correct SSSR count 205: ok 11386 # ring membership passed 205: ok 11387 # correct SSSR count 205: ok 11388 # ring membership passed 205: ok 11389 # correct SSSR count 205: ok 11390 # ring membership passed 205: ok 11391 # correct SSSR count 205: ok 11392 # ring membership passed 205: ok 11393 # correct SSSR count 205: ok 11394 # ring membership passed 205: ok 11395 # correct SSSR count 205: ok 11396 # ring membership passed 205: ok 11397 # correct SSSR count 205: ok 11398 # ring membership passed 205: ok 11399 # correct SSSR count 205: ok 11400 # ring membership passed 205: ok 11401 # correct SSSR count 205: ok 11402 # ring membership passed 205: ok 11403 # correct SSSR count 205: ok 11404 # ring membership passed 205: ok 11405 # correct SSSR count 205: ok 11406 # ring membership passed 205: ok 11407 # correct SSSR count 205: ok 11408 # ring membership passed 205: ok 11409 # correct SSSR count 205: ok 11410 # ring membership passed 205: ok 11411 # correct SSSR count 205: ok 11412 # ring membership passed 205: ok 11413 # correct SSSR count 205: ok 11414 # ring membership passed 205: ok 11415 # correct SSSR count 205: ok 11416 # ring membership passed 205: ok 11417 # correct SSSR count 205: ok 11418 # ring membership passed 205: ok 11419 # correct ring bond data 205: ok 11420 # correct ring bond data 205: ok 11421 # correct ring bond data 205: ok 11422 # correct ring bond data 205: ok 11423 # correct ring bond data 205: ok 11424 # correct ring bond data 205: ok 11425 # correct ring bond data 205: ok 11426 # correct ring bond data 205: ok 11427 # correct ring bond data 205: ok 11428 # correct ring bond data 205: ok 11429 # correct ring bond data 205: ok 11430 # correct ring bond data 205: ok 11431 # correct ring bond data 205: ok 11432 # correct ring bond data 205: ok 11433 # correct ring bond data 205: ok 11434 # correct ring bond data 205: ok 11435 # correct ring bond data 205: ok 11436 # correct ring bond data 205: ok 11437 # correct ring bond data 205: ok 11438 # SSSR size matches reference 205: ok 11439 # correct SSSR count 205: ok 11440 # ring membership passed 205: ok 11441 # correct SSSR count 205: ok 11442 # ring membership passed 205: ok 11443 # correct SSSR count 205: ok 11444 # ring membership passed 205: ok 11445 # correct SSSR count 205: ok 11446 # ring membership passed 205: ok 11447 # correct SSSR count 205: ok 11448 # ring membership passed 205: ok 11449 # correct SSSR count 205: ok 11450 # ring membership passed 205: ok 11451 # correct SSSR count 205: ok 11452 # ring membership passed 205: ok 11453 # correct SSSR count 205: ok 11454 # ring membership passed 205: ok 11455 # correct SSSR count 205: ok 11456 # ring membership passed 205: ok 11457 # correct SSSR count 205: ok 11458 # ring membership passed 205: ok 11459 # correct SSSR count 205: ok 11460 # ring membership passed 205: ok 11461 # correct SSSR count 205: ok 11462 # ring membership passed 205: ok 11463 # correct SSSR count 205: ok 11464 # ring membership passed 205: ok 11465 # correct SSSR count 205: ok 11466 # ring membership passed 205: ok 11467 # correct SSSR count 205: ok 11468 # ring membership passed 205: ok 11469 # correct SSSR count 205: ok 11470 # ring membership passed 205: ok 11471 # correct SSSR count 205: ok 11472 # ring membership passed 205: ok 11473 # correct SSSR count 205: ok 11474 # ring membership passed 205: ok 11475 # correct ring bond data 205: ok 11476 # correct ring bond data 205: ok 11477 # correct ring bond data 205: ok 11478 # correct ring bond data 205: ok 11479 # correct ring bond data 205: ok 11480 # correct ring bond data 205: ok 11481 # correct ring bond data 205: ok 11482 # correct ring bond data 205: ok 11483 # correct ring bond data 205: ok 11484 # correct ring bond data 205: ok 11485 # correct ring bond data 205: ok 11486 # correct ring bond data 205: ok 11487 # correct ring bond data 205: ok 11488 # correct ring bond data 205: ok 11489 # correct ring bond data 205: ok 11490 # correct ring bond data 205: ok 11491 # correct ring bond data 205: ok 11492 # correct ring bond data 205: ok 11493 # correct ring bond data 205: ok 11494 # correct ring bond data 205: ok 11495 # SSSR size matches reference 205: ok 11496 # correct SSSR count 205: ok 11497 # ring membership passed 205: ok 11498 # correct SSSR count 205: ok 11499 # ring membership passed 205: ok 11500 # correct SSSR count 205: ok 11501 # ring membership passed 205: ok 11502 # correct SSSR count 205: ok 11503 # ring membership passed 205: ok 11504 # correct SSSR count 205: ok 11505 # ring membership passed 205: ok 11506 # correct SSSR count 205: ok 11507 # ring membership passed 205: ok 11508 # correct SSSR count 205: ok 11509 # ring membership passed 205: ok 11510 # correct SSSR count 205: ok 11511 # ring membership passed 205: ok 11512 # correct SSSR count 205: ok 11513 # ring membership passed 205: ok 11514 # correct SSSR count 205: ok 11515 # ring membership passed 205: ok 11516 # correct SSSR count 205: ok 11517 # ring membership passed 205: ok 11518 # correct SSSR count 205: ok 11519 # ring membership passed 205: ok 11520 # correct SSSR count 205: ok 11521 # ring membership passed 205: ok 11522 # correct SSSR count 205: ok 11523 # ring membership passed 205: ok 11524 # correct SSSR count 205: ok 11525 # ring membership passed 205: ok 11526 # correct SSSR count 205: ok 11527 # ring membership passed 205: ok 11528 # correct SSSR count 205: ok 11529 # ring membership passed 205: ok 11530 # correct SSSR count 205: ok 11531 # ring membership passed 205: ok 11532 # correct SSSR count 205: ok 11533 # ring membership passed 205: ok 11534 # correct ring bond data 205: ok 11535 # correct ring bond data 205: ok 11536 # correct ring bond data 205: ok 11537 # correct ring bond data 205: ok 11538 # correct ring bond data 205: ok 11539 # correct ring bond data 205: ok 11540 # correct ring bond data 205: ok 11541 # correct ring bond data 205: ok 11542 # correct ring bond data 205: ok 11543 # correct ring bond data 205: ok 11544 # correct ring bond data 205: ok 11545 # correct ring bond data 205: ok 11546 # correct ring bond data 205: ok 11547 # correct ring bond data 205: ok 11548 # correct ring bond data 205: ok 11549 # correct ring bond data 205: ok 11550 # correct ring bond data 205: ok 11551 # correct ring bond data 205: ok 11552 # correct ring bond data 205: ok 11553 # correct ring bond data 205: ok 11554 # correct ring bond data 205: ok 11555 # SSSR size matches reference 205: ok 11556 # correct SSSR count 205: ok 11557 # ring membership passed 205: ok 11558 # correct SSSR count 205: ok 11559 # ring membership passed 205: ok 11560 # correct SSSR count 205: ok 11561 # ring membership passed 205: ok 11562 # correct SSSR count 205: ok 11563 # ring membership passed 205: ok 11564 # correct SSSR count 205: ok 11565 # ring membership passed 205: ok 11566 # correct SSSR count 205: ok 11567 # ring membership passed 205: ok 11568 # correct SSSR count 205: ok 11569 # ring membership passed 205: ok 11570 # correct SSSR count 205: ok 11571 # ring membership passed 205: ok 11572 # correct SSSR count 205: ok 11573 # ring membership passed 205: ok 11574 # correct SSSR count 205: ok 11575 # ring membership passed 205: ok 11576 # correct SSSR count 205: ok 11577 # ring membership passed 205: ok 11578 # correct SSSR count 205: ok 11579 # ring membership passed 205: ok 11580 # correct SSSR count 205: ok 11581 # ring membership passed 205: ok 11582 # correct SSSR count 205: ok 11583 # ring membership passed 205: ok 11584 # correct SSSR count 205: ok 11585 # ring membership passed 205: ok 11586 # correct SSSR count 205: ok 11587 # ring membership passed 205: ok 11588 # correct SSSR count 205: ok 11589 # ring membership passed 205: ok 11590 # correct SSSR count 205: ok 11591 # ring membership passed 205: ok 11592 # correct SSSR count 205: ok 11593 # ring membership passed 205: ok 11594 # correct SSSR count 205: ok 11595 # ring membership passed 205: ok 11596 # correct ring bond data 205: ok 11597 # correct ring bond data 205: ok 11598 # correct ring bond data 205: ok 11599 # correct ring bond data 205: ok 11600 # correct ring bond data 205: ok 11601 # correct ring bond data 205: ok 11602 # correct ring bond data 205: ok 11603 # correct ring bond data 205: ok 11604 # correct ring bond data 205: ok 11605 # correct ring bond data 205: ok 11606 # correct ring bond data 205: ok 11607 # correct ring bond data 205: ok 11608 # SSSR size matches reference 205: ok 11609 # correct SSSR count 205: ok 11610 # ring membership passed 205: ok 11611 # correct SSSR count 205: ok 11612 # ring membership passed 205: ok 11613 # correct SSSR count 205: ok 11614 # ring membership passed 205: ok 11615 # correct SSSR count 205: ok 11616 # ring membership passed 205: ok 11617 # correct SSSR count 205: ok 11618 # ring membership passed 205: ok 11619 # correct SSSR count 205: ok 11620 # ring membership passed 205: ok 11621 # correct SSSR count 205: ok 11622 # ring membership passed 205: ok 11623 # correct SSSR count 205: ok 11624 # ring membership passed 205: ok 11625 # correct SSSR count 205: ok 11626 # ring membership passed 205: ok 11627 # correct SSSR count 205: ok 11628 # ring membership passed 205: ok 11629 # correct SSSR count 205: ok 11630 # ring membership passed 205: ok 11631 # correct ring bond data 205: ok 11632 # correct ring bond data 205: ok 11633 # correct ring bond data 205: ok 11634 # correct ring bond data 205: ok 11635 # correct ring bond data 205: ok 11636 # correct ring bond data 205: ok 11637 # correct ring bond data 205: ok 11638 # correct ring bond data 205: ok 11639 # correct ring bond data 205: ok 11640 # correct ring bond data 205: ok 11641 # correct ring bond data 205: ok 11642 # correct ring bond data 205: ok 11643 # correct ring bond data 205: ok 11644 # correct ring bond data 205: ok 11645 # correct ring bond data 205: ok 11646 # correct ring bond data 205: ok 11647 # correct ring bond data 205: ok 11648 # correct ring bond data 205: ok 11649 # correct ring bond data 205: ok 11650 # correct ring bond data 205: ok 11651 # SSSR size matches reference 205: ok 11652 # correct SSSR count 205: ok 11653 # ring membership passed 205: ok 11654 # correct SSSR count 205: ok 11655 # ring membership passed 205: ok 11656 # correct SSSR count 205: ok 11657 # ring membership passed 205: ok 11658 # correct SSSR count 205: ok 11659 # ring membership passed 205: ok 11660 # correct SSSR count 205: ok 11661 # ring membership passed 205: ok 11662 # correct SSSR count 205: ok 11663 # ring membership passed 205: ok 11664 # correct SSSR count 205: ok 11665 # ring membership passed 205: ok 11666 # correct SSSR count 205: ok 11667 # ring membership passed 205: ok 11668 # correct SSSR count 205: ok 11669 # ring membership passed 205: ok 11670 # correct SSSR count 205: ok 11671 # ring membership passed 205: ok 11672 # correct SSSR count 205: ok 11673 # ring membership passed 205: ok 11674 # correct SSSR count 205: ok 11675 # ring membership passed 205: ok 11676 # correct SSSR count 205: ok 11677 # ring membership passed 205: ok 11678 # correct SSSR count 205: ok 11679 # ring membership passed 205: ok 11680 # correct SSSR count 205: ok 11681 # ring membership passed 205: ok 11682 # correct SSSR count 205: ok 11683 # ring membership passed 205: ok 11684 # correct SSSR count 205: ok 11685 # ring membership passed 205: ok 11686 # correct SSSR count 205: ok 11687 # ring membership passed 205: ok 11688 # correct SSSR count 205: ok 11689 # ring membership passed 205: ok 11690 # correct ring bond data 205: ok 11691 # correct ring bond data 205: ok 11692 # correct ring bond data 205: ok 11693 # correct ring bond data 205: ok 11694 # correct ring bond data 205: ok 11695 # correct ring bond data 205: ok 11696 # correct ring bond data 205: ok 11697 # correct ring bond data 205: ok 11698 # correct ring bond data 205: ok 11699 # correct ring bond data 205: ok 11700 # correct ring bond data 205: ok 11701 # correct ring bond data 205: ok 11702 # correct ring bond data 205: ok 11703 # SSSR size matches reference 205: ok 11704 # correct SSSR count 205: ok 11705 # ring membership passed 205: ok 11706 # correct SSSR count 205: ok 11707 # ring membership passed 205: ok 11708 # correct SSSR count 205: ok 11709 # ring membership passed 205: ok 11710 # correct SSSR count 205: ok 11711 # ring membership passed 205: ok 11712 # correct SSSR count 205: ok 11713 # ring membership passed 205: ok 11714 # correct SSSR count 205: ok 11715 # ring membership passed 205: ok 11716 # correct SSSR count 205: ok 11717 # ring membership passed 205: ok 11718 # correct SSSR count 205: ok 11719 # ring membership passed 205: ok 11720 # correct SSSR count 205: ok 11721 # ring membership passed 205: ok 11722 # correct SSSR count 205: ok 11723 # ring membership passed 205: ok 11724 # correct SSSR count 205: ok 11725 # ring membership passed 205: ok 11726 # correct SSSR count 205: ok 11727 # ring membership passed 205: ok 11728 # correct ring bond data 205: ok 11729 # correct ring bond data 205: ok 11730 # correct ring bond data 205: ok 11731 # correct ring bond data 205: ok 11732 # correct ring bond data 205: ok 11733 # correct ring bond data 205: ok 11734 # correct ring bond data 205: ok 11735 # correct ring bond data 205: ok 11736 # correct ring bond data 205: ok 11737 # correct ring bond data 205: ok 11738 # correct ring bond data 205: ok 11739 # correct ring bond data 205: ok 11740 # correct ring bond data 205: ok 11741 # correct ring bond data 205: ok 11742 # correct ring bond data 205: ok 11743 # correct ring bond data 205: ok 11744 # correct ring bond data 205: ok 11745 # correct ring bond data 205: ok 11746 # correct ring bond data 205: ok 11747 # correct ring bond data 205: ok 11748 # correct ring bond data 205: ok 11749 # correct ring bond data 205: ok 11750 # correct ring bond data 205: ok 11751 # correct ring bond data 205: ok 11752 # correct ring bond data 205: ok 11753 # correct ring bond data 205: ok 11754 # correct ring bond data 205: ok 11755 # correct ring bond data 205: ok 11756 # correct ring bond data 205: ok 11757 # SSSR size matches reference 205: ok 11758 # correct SSSR count 205: ok 11759 # ring membership passed 205: ok 11760 # correct SSSR count 205: ok 11761 # ring membership passed 205: ok 11762 # correct SSSR count 205: ok 11763 # ring membership passed 205: ok 11764 # correct SSSR count 205: ok 11765 # ring membership passed 205: ok 11766 # correct SSSR count 205: ok 11767 # ring membership passed 205: ok 11768 # correct SSSR count 205: ok 11769 # ring membership passed 205: ok 11770 # correct SSSR count 205: ok 11771 # ring membership passed 205: ok 11772 # correct SSSR count 205: ok 11773 # ring membership passed 205: ok 11774 # correct SSSR count 205: ok 11775 # ring membership passed 205: ok 11776 # correct SSSR count 205: ok 11777 # ring membership passed 205: ok 11778 # correct SSSR count 205: ok 11779 # ring membership passed 205: ok 11780 # correct SSSR count 205: ok 11781 # ring membership passed 205: ok 11782 # correct SSSR count 205: ok 11783 # ring membership passed 205: ok 11784 # correct SSSR count 205: ok 11785 # ring membership passed 205: ok 11786 # correct SSSR count 205: ok 11787 # ring membership passed 205: ok 11788 # correct SSSR count 205: ok 11789 # ring membership passed 205: ok 11790 # correct SSSR count 205: ok 11791 # ring membership passed 205: ok 11792 # correct SSSR count 205: ok 11793 # ring membership passed 205: ok 11794 # correct SSSR count 205: ok 11795 # ring membership passed 205: ok 11796 # correct SSSR count 205: ok 11797 # ring membership passed 205: ok 11798 # correct SSSR count 205: ok 11799 # ring membership passed 205: ok 11800 # correct SSSR count 205: ok 11801 # ring membership passed 205: ok 11802 # correct SSSR count 205: ok 11803 # ring membership passed 205: ok 11804 # correct SSSR count 205: ok 11805 # ring membership passed 205: ok 11806 # correct SSSR count 205: ok 11807 # ring membership passed 205: ok 11808 # correct SSSR count 205: ok 11809 # ring membership passed 205: ok 11810 # correct ring bond data 205: ok 11811 # correct ring bond data 205: ok 11812 # correct ring bond data 205: ok 11813 # correct ring bond data 205: ok 11814 # correct ring bond data 205: ok 11815 # correct ring bond data 205: ok 11816 # correct ring bond data 205: ok 11817 # correct ring bond data 205: ok 11818 # correct ring bond data 205: ok 11819 # correct ring bond data 205: ok 11820 # correct ring bond data 205: ok 11821 # correct ring bond data 205: ok 11822 # correct ring bond data 205: ok 11823 # correct ring bond data 205: ok 11824 # correct ring bond data 205: ok 11825 # correct ring bond data 205: ok 11826 # correct ring bond data 205: ok 11827 # correct ring bond data 205: ok 11828 # correct ring bond data 205: ok 11829 # correct ring bond data 205: ok 11830 # correct ring bond data 205: ok 11831 # correct ring bond data 205: ok 11832 # correct ring bond data 205: ok 11833 # correct ring bond data 205: ok 11834 # correct ring bond data 205: ok 11835 # correct ring bond data 205: ok 11836 # correct ring bond data 205: ok 11837 # correct ring bond data 205: ok 11838 # correct ring bond data 205: ok 11839 # correct ring bond data 205: ok 11840 # correct ring bond data 205: ok 11841 # SSSR size matches reference 205: ok 11842 # correct SSSR count 205: ok 11843 # ring membership passed 205: ok 11844 # correct SSSR count 205: ok 11845 # ring membership passed 205: ok 11846 # correct SSSR count 205: ok 11847 # ring membership passed 205: ok 11848 # correct SSSR count 205: ok 11849 # ring membership passed 205: ok 11850 # correct SSSR count 205: ok 11851 # ring membership passed 205: ok 11852 # correct SSSR count 205: ok 11853 # ring membership passed 205: ok 11854 # correct SSSR count 205: ok 11855 # ring membership passed 205: ok 11856 # correct SSSR count 205: ok 11857 # ring membership passed 205: ok 11858 # correct SSSR count 205: ok 11859 # ring membership passed 205: ok 11860 # correct SSSR count 205: ok 11861 # ring membership passed 205: ok 11862 # correct SSSR count 205: ok 11863 # ring membership passed 205: ok 11864 # correct SSSR count 205: ok 11865 # ring membership passed 205: ok 11866 # correct SSSR count 205: ok 11867 # ring membership passed 205: ok 11868 # correct SSSR count 205: ok 11869 # ring membership passed 205: ok 11870 # correct SSSR count 205: ok 11871 # ring membership passed 205: ok 11872 # correct SSSR count 205: ok 11873 # ring membership passed 205: ok 11874 # correct SSSR count 205: ok 11875 # ring membership passed 205: ok 11876 # correct SSSR count 205: ok 11877 # ring membership passed 205: ok 11878 # correct SSSR count 205: ok 11879 # ring membership passed 205: ok 11880 # correct SSSR count 205: ok 11881 # ring membership passed 205: ok 11882 # correct SSSR count 205: ok 11883 # ring membership passed 205: ok 11884 # correct SSSR count 205: ok 11885 # ring membership passed 205: ok 11886 # correct SSSR count 205: ok 11887 # ring membership passed 205: ok 11888 # correct SSSR count 205: ok 11889 # ring membership passed 205: ok 11890 # correct SSSR count 205: ok 11891 # ring membership passed 205: ok 11892 # correct SSSR count 205: ok 11893 # ring membership passed 205: ok 11894 # correct SSSR count 205: ok 11895 # ring membership passed 205: ok 11896 # correct SSSR count 205: ok 11897 # ring membership passed 205: ok 11898 # correct SSSR count 205: ok 11899 # ring membership passed 205: ok 11900 # correct ring bond data 205: ok 11901 # correct ring bond data 205: ok 11902 # correct ring bond data 205: ok 11903 # correct ring bond data 205: ok 11904 # correct ring bond data 205: ok 11905 # correct ring bond data 205: ok 11906 # correct ring bond data 205: ok 11907 # correct ring bond data 205: ok 11908 # correct ring bond data 205: ok 11909 # correct ring bond data 205: ok 11910 # correct ring bond data 205: ok 11911 # correct ring bond data 205: ok 11912 # correct ring bond data 205: ok 11913 # correct ring bond data 205: ok 11914 # correct ring bond data 205: ok 11915 # SSSR size matches reference 205: ok 11916 # correct SSSR count 205: ok 11917 # ring membership passed 205: ok 11918 # correct SSSR count 205: ok 11919 # ring membership passed 205: ok 11920 # correct SSSR count 205: ok 11921 # ring membership passed 205: ok 11922 # correct SSSR count 205: ok 11923 # ring membership passed 205: ok 11924 # correct SSSR count 205: ok 11925 # ring membership passed 205: ok 11926 # correct SSSR count 205: ok 11927 # ring membership passed 205: ok 11928 # correct SSSR count 205: ok 11929 # ring membership passed 205: ok 11930 # correct SSSR count 205: ok 11931 # ring membership passed 205: ok 11932 # correct SSSR count 205: ok 11933 # ring membership passed 205: ok 11934 # correct SSSR count 205: ok 11935 # ring membership passed 205: ok 11936 # correct SSSR count 205: ok 11937 # ring membership passed 205: ok 11938 # correct SSSR count 205: ok 11939 # ring membership passed 205: ok 11940 # correct SSSR count 205: ok 11941 # ring membership passed 205: ok 11942 # correct SSSR count 205: ok 11943 # ring membership passed 205: ok 11944 # correct SSSR count 205: ok 11945 # ring membership passed 205: ok 11946 # correct ring bond data 205: ok 11947 # correct ring bond data 205: ok 11948 # correct ring bond data 205: ok 11949 # correct ring bond data 205: ok 11950 # correct ring bond data 205: ok 11951 # correct ring bond data 205: ok 11952 # correct ring bond data 205: ok 11953 # correct ring bond data 205: ok 11954 # correct ring bond data 205: ok 11955 # correct ring bond data 205: ok 11956 # correct ring bond data 205: ok 11957 # correct ring bond data 205: ok 11958 # correct ring bond data 205: ok 11959 # correct ring bond data 205: ok 11960 # correct ring bond data 205: ok 11961 # correct ring bond data 205: ok 11962 # correct ring bond data 205: ok 11963 # correct ring bond data 205: ok 11964 # correct ring bond data 205: ok 11965 # correct ring bond data 205: ok 11966 # correct ring bond data 205: ok 11967 # correct ring bond data 205: ok 11968 # correct ring bond data 205: ok 11969 # correct ring bond data 205: ok 11970 # correct ring bond data 205: ok 11971 # correct ring bond data 205: ok 11972 # correct ring bond data 205: ok 11973 # correct ring bond data 205: ok 11974 # correct ring bond data 205: ok 11975 # correct ring bond data 205: ok 11976 # correct ring bond data 205: ok 11977 # SSSR size matches reference 205: ok 11978 # correct SSSR count 205: ok 11979 # ring membership passed 205: ok 11980 # correct SSSR count 205: ok 11981 # ring membership passed 205: ok 11982 # correct SSSR count 205: ok 11983 # ring membership passed 205: ok 11984 # correct SSSR count 205: ok 11985 # ring membership passed 205: ok 11986 # correct SSSR count 205: ok 11987 # ring membership passed 205: ok 11988 # correct SSSR count 205: ok 11989 # ring membership passed 205: ok 11990 # correct SSSR count 205: ok 11991 # ring membership passed 205: ok 11992 # correct SSSR count 205: ok 11993 # ring membership passed 205: ok 11994 # correct SSSR count 205: ok 11995 # ring membership passed 205: ok 11996 # correct SSSR count 205: ok 11997 # ring membership passed 205: ok 11998 # correct SSSR count 205: ok 11999 # ring membership passed 205: ok 12000 # correct SSSR count 205: ok 12001 # ring membership passed 205: ok 12002 # correct SSSR count 205: ok 12003 # ring membership passed 205: ok 12004 # correct SSSR count 205: ok 12005 # ring membership passed 205: ok 12006 # correct SSSR count 205: ok 12007 # ring membership passed 205: ok 12008 # correct SSSR count 205: ok 12009 # ring membership passed 205: ok 12010 # correct SSSR count 205: ok 12011 # ring membership passed 205: ok 12012 # correct SSSR count 205: ok 12013 # ring membership passed 205: ok 12014 # correct SSSR count 205: ok 12015 # ring membership passed 205: ok 12016 # correct SSSR count 205: ok 12017 # ring membership passed 205: ok 12018 # correct SSSR count 205: ok 12019 # ring membership passed 205: ok 12020 # correct SSSR count 205: ok 12021 # ring membership passed 205: ok 12022 # correct SSSR count 205: ok 12023 # ring membership passed 205: ok 12024 # correct SSSR count 205: ok 12025 # ring membership passed 205: ok 12026 # correct SSSR count 205: ok 12027 # ring membership passed 205: ok 12028 # correct SSSR count 205: ok 12029 # ring membership passed 205: ok 12030 # correct SSSR count 205: ok 12031 # ring membership passed 205: ok 12032 # correct SSSR count 205: ok 12033 # ring membership passed 205: ok 12034 # correct ring bond data 205: ok 12035 # correct ring bond data 205: ok 12036 # correct ring bond data 205: ok 12037 # correct ring bond data 205: ok 12038 # correct ring bond data 205: ok 12039 # correct ring bond data 205: ok 12040 # correct ring bond data 205: ok 12041 # correct ring bond data 205: ok 12042 # correct ring bond data 205: ok 12043 # correct ring bond data 205: ok 12044 # correct ring bond data 205: ok 12045 # correct ring bond data 205: ok 12046 # correct ring bond data 205: ok 12047 # correct ring bond data 205: ok 12048 # correct ring bond data 205: ok 12049 # correct ring bond data 205: ok 12050 # correct ring bond data 205: ok 12051 # SSSR size matches reference 205: ok 12052 # correct SSSR count 205: ok 12053 # ring membership passed 205: ok 12054 # correct SSSR count 205: ok 12055 # ring membership passed 205: ok 12056 # correct SSSR count 205: ok 12057 # ring membership passed 205: ok 12058 # correct SSSR count 205: ok 12059 # ring membership passed 205: ok 12060 # correct SSSR count 205: ok 12061 # ring membership passed 205: ok 12062 # correct SSSR count 205: ok 12063 # ring membership passed 205: ok 12064 # correct SSSR count 205: ok 12065 # ring membership passed 205: ok 12066 # correct SSSR count 205: ok 12067 # ring membership passed 205: ok 12068 # correct SSSR count 205: ok 12069 # ring membership passed 205: ok 12070 # correct SSSR count 205: ok 12071 # ring membership passed 205: ok 12072 # correct SSSR count 205: ok 12073 # ring membership passed 205: ok 12074 # correct SSSR count 205: ok 12075 # ring membership passed 205: ok 12076 # correct SSSR count 205: ok 12077 # ring membership passed 205: ok 12078 # correct SSSR count 205: ok 12079 # ring membership passed 205: ok 12080 # correct SSSR count 205: ok 12081 # ring membership passed 205: ok 12082 # correct SSSR count 205: ok 12083 # ring membership passed 205: ok 12084 # correct SSSR count 205: ok 12085 # ring membership passed 205: ok 12086 # correct ring bond data 205: ok 12087 # correct ring bond data 205: ok 12088 # correct ring bond data 205: ok 12089 # correct ring bond data 205: ok 12090 # correct ring bond data 205: ok 12091 # correct ring bond data 205: ok 12092 # correct ring bond data 205: ok 12093 # correct ring bond data 205: ok 12094 # correct ring bond data 205: ok 12095 # correct ring bond data 205: ok 12096 # correct ring bond data 205: ok 12097 # correct ring bond data 205: ok 12098 # correct ring bond data 205: ok 12099 # correct ring bond data 205: ok 12100 # correct ring bond data 205: ok 12101 # correct ring bond data 205: ok 12102 # correct ring bond data 205: ok 12103 # correct ring bond data 205: ok 12104 # correct ring bond data 205: ok 12105 # correct ring bond data 205: ok 12106 # correct ring bond data 205: ok 12107 # correct ring bond data 205: ok 12108 # correct ring bond data 205: ok 12109 # correct ring bond data 205: ok 12110 # correct ring bond data 205: ok 12111 # correct ring bond data 205: ok 12112 # SSSR size matches reference 205: ok 12113 # correct SSSR count 205: ok 12114 # ring membership passed 205: ok 12115 # correct SSSR count 205: ok 12116 # ring membership passed 205: ok 12117 # correct SSSR count 205: ok 12118 # ring membership passed 205: ok 12119 # correct SSSR count 205: ok 12120 # ring membership passed 205: ok 12121 # correct SSSR count 205: ok 12122 # ring membership passed 205: ok 12123 # correct SSSR count 205: ok 12124 # ring membership passed 205: ok 12125 # correct SSSR count 205: ok 12126 # ring membership passed 205: ok 12127 # correct SSSR count 205: ok 12128 # ring membership passed 205: ok 12129 # correct SSSR count 205: ok 12130 # ring membership passed 205: ok 12131 # correct SSSR count 205: ok 12132 # ring membership passed 205: ok 12133 # correct SSSR count 205: ok 12134 # ring membership passed 205: ok 12135 # correct SSSR count 205: ok 12136 # ring membership passed 205: ok 12137 # correct SSSR count 205: ok 12138 # ring membership passed 205: ok 12139 # correct SSSR count 205: ok 12140 # ring membership passed 205: ok 12141 # correct SSSR count 205: ok 12142 # ring membership passed 205: ok 12143 # correct SSSR count 205: ok 12144 # ring membership passed 205: ok 12145 # correct SSSR count 205: ok 12146 # ring membership passed 205: ok 12147 # correct SSSR count 205: ok 12148 # ring membership passed 205: ok 12149 # correct SSSR count 205: ok 12150 # ring membership passed 205: ok 12151 # correct SSSR count 205: ok 12152 # ring membership passed 205: ok 12153 # correct SSSR count 205: ok 12154 # ring membership passed 205: ok 12155 # correct SSSR count 205: ok 12156 # ring membership passed 205: ok 12157 # correct SSSR count 205: ok 12158 # ring membership passed 205: ok 12159 # correct SSSR count 205: ok 12160 # ring membership passed 205: ok 12161 # correct ring bond data 205: ok 12162 # correct ring bond data 205: ok 12163 # correct ring bond data 205: ok 12164 # correct ring bond data 205: ok 12165 # correct ring bond data 205: ok 12166 # correct ring bond data 205: ok 12167 # correct ring bond data 205: ok 12168 # correct ring bond data 205: ok 12169 # correct ring bond data 205: ok 12170 # correct ring bond data 205: ok 12171 # correct ring bond data 205: ok 12172 # correct ring bond data 205: ok 12173 # correct ring bond data 205: ok 12174 # correct ring bond data 205: ok 12175 # correct ring bond data 205: ok 12176 # correct ring bond data 205: ok 12177 # correct ring bond data 205: ok 12178 # correct ring bond data 205: ok 12179 # correct ring bond data 205: ok 12180 # correct ring bond data 205: ok 12181 # correct ring bond data 205: ok 12182 # correct ring bond data 205: ok 12183 # correct ring bond data 205: ok 12184 # correct ring bond data 205: ok 12185 # correct ring bond data 205: ok 12186 # correct ring bond data 205: ok 12187 # correct ring bond data 205: ok 12188 # correct ring bond data 205: ok 12189 # SSSR size matches reference 205: ok 12190 # correct SSSR count 205: ok 12191 # ring membership passed 205: ok 12192 # correct SSSR count 205: ok 12193 # ring membership passed 205: ok 12194 # correct SSSR count 205: ok 12195 # ring membership passed 205: ok 12196 # correct SSSR count 205: ok 12197 # ring membership passed 205: ok 12198 # correct SSSR count 205: ok 12199 # ring membership passed 205: ok 12200 # correct SSSR count 205: ok 12201 # ring membership passed 205: ok 12202 # correct SSSR count 205: ok 12203 # ring membership passed 205: ok 12204 # correct SSSR count 205: ok 12205 # ring membership passed 205: ok 12206 # correct SSSR count 205: ok 12207 # ring membership passed 205: ok 12208 # correct SSSR count 205: ok 12209 # ring membership passed 205: ok 12210 # correct SSSR count 205: ok 12211 # ring membership passed 205: ok 12212 # correct SSSR count 205: ok 12213 # ring membership passed 205: ok 12214 # correct SSSR count 205: ok 12215 # ring membership passed 205: ok 12216 # correct SSSR count 205: ok 12217 # ring membership passed 205: ok 12218 # correct SSSR count 205: ok 12219 # ring membership passed 205: ok 12220 # correct SSSR count 205: ok 12221 # ring membership passed 205: ok 12222 # correct SSSR count 205: ok 12223 # ring membership passed 205: ok 12224 # correct SSSR count 205: ok 12225 # ring membership passed 205: ok 12226 # correct SSSR count 205: ok 12227 # ring membership passed 205: ok 12228 # correct SSSR count 205: ok 12229 # ring membership passed 205: ok 12230 # correct SSSR count 205: ok 12231 # ring membership passed 205: ok 12232 # correct SSSR count 205: ok 12233 # ring membership passed 205: ok 12234 # correct SSSR count 205: ok 12235 # ring membership passed 205: ok 12236 # correct SSSR count 205: ok 12237 # ring membership passed 205: ok 12238 # correct SSSR count 205: ok 12239 # ring membership passed 205: ok 12240 # correct SSSR count 205: ok 12241 # ring membership passed 205: ok 12242 # correct ring bond data 205: ok 12243 # correct ring bond data 205: ok 12244 # correct ring bond data 205: ok 12245 # correct ring bond data 205: ok 12246 # correct ring bond data 205: ok 12247 # correct ring bond data 205: ok 12248 # correct ring bond data 205: ok 12249 # correct ring bond data 205: ok 12250 # correct ring bond data 205: ok 12251 # SSSR size matches reference 205: ok 12252 # correct SSSR count 205: ok 12253 # ring membership passed 205: ok 12254 # correct SSSR count 205: ok 12255 # ring membership passed 205: ok 12256 # correct SSSR count 205: ok 12257 # ring membership passed 205: ok 12258 # correct SSSR count 205: ok 12259 # ring membership passed 205: ok 12260 # correct SSSR count 205: ok 12261 # ring membership passed 205: ok 12262 # correct SSSR count 205: ok 12263 # ring membership passed 205: ok 12264 # correct SSSR count 205: ok 12265 # ring membership passed 205: ok 12266 # correct SSSR count 205: ok 12267 # ring membership passed 205: ok 12268 # correct SSSR count 205: ok 12269 # ring membership passed 205: ok 12270 # correct ring bond data 205: ok 12271 # correct ring bond data 205: ok 12272 # correct ring bond data 205: ok 12273 # correct ring bond data 205: ok 12274 # correct ring bond data 205: ok 12275 # correct ring bond data 205: ok 12276 # correct ring bond data 205: ok 12277 # correct ring bond data 205: ok 12278 # correct ring bond data 205: ok 12279 # correct ring bond data 205: ok 12280 # correct ring bond data 205: ok 12281 # correct ring bond data 205: ok 12282 # correct ring bond data 205: ok 12283 # correct ring bond data 205: ok 12284 # correct ring bond data 205: ok 12285 # correct ring bond data 205: ok 12286 # correct ring bond data 205: ok 12287 # correct ring bond data 205: ok 12288 # correct ring bond data 205: ok 12289 # correct ring bond data 205: ok 12290 # correct ring bond data 205: ok 12291 # correct ring bond data 205: ok 12292 # SSSR size matches reference 205: ok 12293 # correct SSSR count 205: ok 12294 # ring membership passed 205: ok 12295 # correct SSSR count 205: ok 12296 # ring membership passed 205: ok 12297 # correct SSSR count 205: ok 12298 # ring membership passed 205: ok 12299 # correct SSSR count 205: ok 12300 # ring membership passed 205: ok 12301 # correct SSSR count 205: ok 12302 # ring membership passed 205: ok 12303 # correct SSSR count 205: ok 12304 # ring membership passed 205: ok 12305 # correct SSSR count 205: ok 12306 # ring membership passed 205: ok 12307 # correct SSSR count 205: ok 12308 # ring membership passed 205: ok 12309 # correct SSSR count 205: ok 12310 # ring membership passed 205: ok 12311 # correct SSSR count 205: ok 12312 # ring membership passed 205: ok 12313 # correct SSSR count 205: ok 12314 # ring membership passed 205: ok 12315 # correct SSSR count 205: ok 12316 # ring membership passed 205: ok 12317 # correct SSSR count 205: ok 12318 # ring membership passed 205: ok 12319 # correct SSSR count 205: ok 12320 # ring membership passed 205: ok 12321 # correct SSSR count 205: ok 12322 # ring membership passed 205: ok 12323 # correct SSSR count 205: ok 12324 # ring membership passed 205: ok 12325 # correct SSSR count 205: ok 12326 # ring membership passed 205: ok 12327 # correct SSSR count 205: ok 12328 # ring membership passed 205: ok 12329 # correct SSSR count 205: ok 12330 # ring membership passed 205: ok 12331 # correct SSSR count 205: ok 12332 # ring membership passed 205: ok 12333 # correct SSSR count 205: ok 12334 # ring membership passed 205: ok 12335 # correct ring bond data 205: ok 12336 # correct ring bond data 205: ok 12337 # correct ring bond data 205: ok 12338 # correct ring bond data 205: ok 12339 # correct ring bond data 205: ok 12340 # correct ring bond data 205: ok 12341 # correct ring bond data 205: ok 12342 # correct ring bond data 205: ok 12343 # correct ring bond data 205: ok 12344 # correct ring bond data 205: ok 12345 # correct ring bond data 205: ok 12346 # correct ring bond data 205: ok 12347 # correct ring bond data 205: ok 12348 # correct ring bond data 205: ok 12349 # correct ring bond data 205: ok 12350 # correct ring bond data 205: ok 12351 # correct ring bond data 205: ok 12352 # correct ring bond data 205: ok 12353 # correct ring bond data 205: ok 12354 # correct ring bond data 205: ok 12355 # correct ring bond data 205: ok 12356 # correct ring bond data 205: ok 12357 # correct ring bond data 205: ok 12358 # correct ring bond data 205: ok 12359 # correct ring bond data 205: ok 12360 # correct ring bond data 205: ok 12361 # SSSR size matches reference 205: ok 12362 # correct SSSR count 205: ok 12363 # ring membership passed 205: ok 12364 # correct SSSR count 205: ok 12365 # ring membership passed 205: ok 12366 # correct SSSR count 205: ok 12367 # ring membership passed 205: ok 12368 # correct SSSR count 205: ok 12369 # ring membership passed 205: ok 12370 # correct SSSR count 205: ok 12371 # ring membership passed 205: ok 12372 # correct SSSR count 205: ok 12373 # ring membership passed 205: ok 12374 # correct SSSR count 205: ok 12375 # ring membership passed 205: ok 12376 # correct SSSR count 205: ok 12377 # ring membership passed 205: ok 12378 # correct SSSR count 205: ok 12379 # ring membership passed 205: ok 12380 # correct SSSR count 205: ok 12381 # ring membership passed 205: ok 12382 # correct SSSR count 205: ok 12383 # ring membership passed 205: ok 12384 # correct SSSR count 205: ok 12385 # ring membership passed 205: ok 12386 # correct SSSR count 205: ok 12387 # ring membership passed 205: ok 12388 # correct SSSR count 205: ok 12389 # ring membership passed 205: ok 12390 # correct SSSR count 205: ok 12391 # ring membership passed 205: ok 12392 # correct SSSR count 205: ok 12393 # ring membership passed 205: ok 12394 # correct SSSR count 205: ok 12395 # ring membership passed 205: ok 12396 # correct SSSR count 205: ok 12397 # ring membership passed 205: ok 12398 # correct SSSR count 205: ok 12399 # ring membership passed 205: ok 12400 # correct SSSR count 205: ok 12401 # ring membership passed 205: ok 12402 # correct SSSR count 205: ok 12403 # ring membership passed 205: ok 12404 # correct SSSR count 205: ok 12405 # ring membership passed 205: ok 12406 # correct SSSR count 205: ok 12407 # ring membership passed 205: ok 12408 # correct SSSR count 205: ok 12409 # ring membership passed 205: ok 12410 # correct SSSR count 205: ok 12411 # ring membership passed 205: ok 12412 # correct ring bond data 205: ok 12413 # correct ring bond data 205: ok 12414 # correct ring bond data 205: ok 12415 # correct ring bond data 205: ok 12416 # correct ring bond data 205: ok 12417 # correct ring bond data 205: ok 12418 # correct ring bond data 205: ok 12419 # correct ring bond data 205: ok 12420 # correct ring bond data 205: ok 12421 # correct ring bond data 205: ok 12422 # correct ring bond data 205: ok 12423 # correct ring bond data 205: ok 12424 # correct ring bond data 205: ok 12425 # correct ring bond data 205: ok 12426 # correct ring bond data 205: ok 12427 # correct ring bond data 205: ok 12428 # correct ring bond data 205: ok 12429 # correct ring bond data 205: ok 12430 # correct ring bond data 205: ok 12431 # correct ring bond data 205: ok 12432 # correct ring bond data 205: ok 12433 # correct ring bond data 205: ok 12434 # correct ring bond data 205: ok 12435 # correct ring bond data 205: ok 12436 # correct ring bond data 205: ok 12437 # correct ring bond data 205: ok 12438 # correct ring bond data 205: ok 12439 # correct ring bond data 205: ok 12440 # correct ring bond data 205: ok 12441 # SSSR size matches reference 205: ok 12442 # correct SSSR count 205: ok 12443 # ring membership passed 205: ok 12444 # correct SSSR count 205: ok 12445 # ring membership passed 205: ok 12446 # correct SSSR count 205: ok 12447 # ring membership passed 205: ok 12448 # correct SSSR count 205: ok 12449 # ring membership passed 205: ok 12450 # correct SSSR count 205: ok 12451 # ring membership passed 205: ok 12452 # correct SSSR count 205: ok 12453 # ring membership passed 205: ok 12454 # correct SSSR count 205: ok 12455 # ring membership passed 205: ok 12456 # correct SSSR count 205: ok 12457 # ring membership passed 205: ok 12458 # correct SSSR count 205: ok 12459 # ring membership passed 205: ok 12460 # correct SSSR count 205: ok 12461 # ring membership passed 205: ok 12462 # correct SSSR count 205: ok 12463 # ring membership passed 205: ok 12464 # correct SSSR count 205: ok 12465 # ring membership passed 205: ok 12466 # correct SSSR count 205: ok 12467 # ring membership passed 205: ok 12468 # correct SSSR count 205: ok 12469 # ring membership passed 205: ok 12470 # correct SSSR count 205: ok 12471 # ring membership passed 205: ok 12472 # correct SSSR count 205: ok 12473 # ring membership passed 205: ok 12474 # correct SSSR count 205: ok 12475 # ring membership passed 205: ok 12476 # correct SSSR count 205: ok 12477 # ring membership passed 205: ok 12478 # correct SSSR count 205: ok 12479 # ring membership passed 205: ok 12480 # correct SSSR count 205: ok 12481 # ring membership passed 205: ok 12482 # correct SSSR count 205: ok 12483 # ring membership passed 205: ok 12484 # correct SSSR count 205: ok 12485 # ring membership passed 205: ok 12486 # correct SSSR count 205: ok 12487 # ring membership passed 205: ok 12488 # correct SSSR count 205: ok 12489 # ring membership passed 205: ok 12490 # correct SSSR count 205: ok 12491 # ring membership passed 205: ok 12492 # correct SSSR count 205: ok 12493 # ring membership passed 205: ok 12494 # correct SSSR count 205: ok 12495 # ring membership passed 205: ok 12496 # correct SSSR count 205: ok 12497 # ring membership passed 205: ok 12498 # correct ring bond data 205: ok 12499 # correct ring bond data 205: ok 12500 # correct ring bond data 205: ok 12501 # correct ring bond data 205: ok 12502 # correct ring bond data 205: ok 12503 # correct ring bond data 205: ok 12504 # correct ring bond data 205: ok 12505 # correct ring bond data 205: ok 12506 # correct ring bond data 205: ok 12507 # correct ring bond data 205: ok 12508 # correct ring bond data 205: ok 12509 # correct ring bond data 205: ok 12510 # correct ring bond data 205: ok 12511 # correct ring bond data 205: ok 12512 # correct ring bond data 205: ok 12513 # correct ring bond data 205: ok 12514 # correct ring bond data 205: ok 12515 # correct ring bond data 205: ok 12516 # correct ring bond data 205: ok 12517 # correct ring bond data 205: ok 12518 # correct ring bond data 205: ok 12519 # correct ring bond data 205: ok 12520 # correct ring bond data 205: ok 12521 # correct ring bond data 205: ok 12522 # SSSR size matches reference 205: ok 12523 # correct SSSR count 205: ok 12524 # ring membership passed 205: ok 12525 # correct SSSR count 205: ok 12526 # ring membership passed 205: ok 12527 # correct SSSR count 205: ok 12528 # ring membership passed 205: ok 12529 # correct SSSR count 205: ok 12530 # ring membership passed 205: ok 12531 # correct SSSR count 205: ok 12532 # ring membership passed 205: ok 12533 # correct SSSR count 205: ok 12534 # ring membership passed 205: ok 12535 # correct SSSR count 205: ok 12536 # ring membership passed 205: ok 12537 # correct SSSR count 205: ok 12538 # ring membership passed 205: ok 12539 # correct SSSR count 205: ok 12540 # ring membership passed 205: ok 12541 # correct SSSR count 205: ok 12542 # ring membership passed 205: ok 12543 # correct SSSR count 205: ok 12544 # ring membership passed 205: ok 12545 # correct SSSR count 205: ok 12546 # ring membership passed 205: ok 12547 # correct SSSR count 205: ok 12548 # ring membership passed 205: ok 12549 # correct SSSR count 205: ok 12550 # ring membership passed 205: ok 12551 # correct SSSR count 205: ok 12552 # ring membership passed 205: ok 12553 # correct SSSR count 205: ok 12554 # ring membership passed 205: ok 12555 # correct SSSR count 205: ok 12556 # ring membership passed 205: ok 12557 # correct SSSR count 205: ok 12558 # ring membership passed 205: ok 12559 # correct SSSR count 205: ok 12560 # ring membership passed 205: ok 12561 # correct SSSR count 205: ok 12562 # ring membership passed 205: ok 12563 # correct SSSR count 205: ok 12564 # ring membership passed 205: ok 12565 # correct SSSR count 205: ok 12566 # ring membership passed 205: ok 12567 # correct SSSR count 205: ok 12568 # ring membership passed 205: ok 12569 # correct ring bond data 205: ok 12570 # correct ring bond data 205: ok 12571 # correct ring bond data 205: ok 12572 # correct ring bond data 205: ok 12573 # correct ring bond data 205: ok 12574 # correct ring bond data 205: ok 12575 # correct ring bond data 205: ok 12576 # correct ring bond data 205: ok 12577 # correct ring bond data 205: ok 12578 # correct ring bond data 205: ok 12579 # correct ring bond data 205: ok 12580 # correct ring bond data 205: ok 12581 # correct ring bond data 205: ok 12582 # correct ring bond data 205: ok 12583 # correct ring bond data 205: ok 12584 # SSSR size matches reference 205: ok 12585 # correct SSSR count 205: ok 12586 # ring membership passed 205: ok 12587 # correct SSSR count 205: ok 12588 # ring membership passed 205: ok 12589 # correct SSSR count 205: ok 12590 # ring membership passed 205: ok 12591 # correct SSSR count 205: ok 12592 # ring membership passed 205: ok 12593 # correct SSSR count 205: ok 12594 # ring membership passed 205: ok 12595 # correct SSSR count 205: ok 12596 # ring membership passed 205: ok 12597 # correct SSSR count 205: ok 12598 # ring membership passed 205: ok 12599 # correct SSSR count 205: ok 12600 # ring membership passed 205: ok 12601 # correct SSSR count 205: ok 12602 # ring membership passed 205: ok 12603 # correct SSSR count 205: ok 12604 # ring membership passed 205: ok 12605 # correct SSSR count 205: ok 12606 # ring membership passed 205: ok 12607 # correct SSSR count 205: ok 12608 # ring membership passed 205: ok 12609 # correct SSSR count 205: ok 12610 # ring membership passed 205: ok 12611 # correct SSSR count 205: ok 12612 # ring membership passed 205: ok 12613 # correct SSSR count 205: ok 12614 # ring membership passed 205: ok 12615 # correct ring bond data 205: ok 12616 # correct ring bond data 205: ok 12617 # correct ring bond data 205: ok 12618 # correct ring bond data 205: ok 12619 # correct ring bond data 205: ok 12620 # correct ring bond data 205: ok 12621 # correct ring bond data 205: ok 12622 # correct ring bond data 205: ok 12623 # correct ring bond data 205: ok 12624 # correct ring bond data 205: ok 12625 # correct ring bond data 205: ok 12626 # correct ring bond data 205: ok 12627 # correct ring bond data 205: ok 12628 # correct ring bond data 205: ok 12629 # correct ring bond data 205: ok 12630 # SSSR size matches reference 205: ok 12631 # correct SSSR count 205: ok 12632 # ring membership passed 205: ok 12633 # correct SSSR count 205: ok 12634 # ring membership passed 205: ok 12635 # correct SSSR count 205: ok 12636 # ring membership passed 205: ok 12637 # correct SSSR count 205: ok 12638 # ring membership passed 205: ok 12639 # correct SSSR count 205: ok 12640 # ring membership passed 205: ok 12641 # correct SSSR count 205: ok 12642 # ring membership passed 205: ok 12643 # correct SSSR count 205: ok 12644 # ring membership passed 205: ok 12645 # correct SSSR count 205: ok 12646 # ring membership passed 205: ok 12647 # correct SSSR count 205: ok 12648 # ring membership passed 205: ok 12649 # correct SSSR count 205: ok 12650 # ring membership passed 205: ok 12651 # correct SSSR count 205: ok 12652 # ring membership passed 205: ok 12653 # correct SSSR count 205: ok 12654 # ring membership passed 205: ok 12655 # correct SSSR count 205: ok 12656 # ring membership passed 205: ok 12657 # correct SSSR count 205: ok 12658 # ring membership passed 205: ok 12659 # correct SSSR count 205: ok 12660 # ring membership passed 205: ok 12661 # correct ring bond data 205: ok 12662 # correct ring bond data 205: ok 12663 # correct ring bond data 205: ok 12664 # correct ring bond data 205: ok 12665 # correct ring bond data 205: ok 12666 # correct ring bond data 205: ok 12667 # correct ring bond data 205: ok 12668 # correct ring bond data 205: ok 12669 # correct ring bond data 205: ok 12670 # correct ring bond data 205: ok 12671 # correct ring bond data 205: ok 12672 # correct ring bond data 205: ok 12673 # correct ring bond data 205: ok 12674 # correct ring bond data 205: ok 12675 # correct ring bond data 205: ok 12676 # correct ring bond data 205: ok 12677 # correct ring bond data 205: ok 12678 # correct ring bond data 205: ok 12679 # SSSR size matches reference 205: ok 12680 # correct SSSR count 205: ok 12681 # ring membership passed 205: ok 12682 # correct SSSR count 205: ok 12683 # ring membership passed 205: ok 12684 # correct SSSR count 205: ok 12685 # ring membership passed 205: ok 12686 # correct SSSR count 205: ok 12687 # ring membership passed 205: ok 12688 # correct SSSR count 205: ok 12689 # ring membership passed 205: ok 12690 # correct SSSR count 205: ok 12691 # ring membership passed 205: ok 12692 # correct SSSR count 205: ok 12693 # ring membership passed 205: ok 12694 # correct SSSR count 205: ok 12695 # ring membership passed 205: ok 12696 # correct SSSR count 205: ok 12697 # ring membership passed 205: ok 12698 # correct SSSR count 205: ok 12699 # ring membership passed 205: ok 12700 # correct SSSR count 205: ok 12701 # ring membership passed 205: ok 12702 # correct SSSR count 205: ok 12703 # ring membership passed 205: ok 12704 # correct SSSR count 205: ok 12705 # ring membership passed 205: ok 12706 # correct SSSR count 205: ok 12707 # ring membership passed 205: ok 12708 # correct SSSR count 205: ok 12709 # ring membership passed 205: ok 12710 # correct SSSR count 205: ok 12711 # ring membership passed 205: ok 12712 # correct SSSR count 205: ok 12713 # ring membership passed 205: ok 12714 # correct ring bond data 205: ok 12715 # correct ring bond data 205: ok 12716 # correct ring bond data 205: ok 12717 # correct ring bond data 205: ok 12718 # correct ring bond data 205: ok 12719 # correct ring bond data 205: ok 12720 # correct ring bond data 205: ok 12721 # correct ring bond data 205: ok 12722 # correct ring bond data 205: ok 12723 # correct ring bond data 205: ok 12724 # correct ring bond data 205: ok 12725 # correct ring bond data 205: ok 12726 # correct ring bond data 205: ok 12727 # correct ring bond data 205: ok 12728 # SSSR size matches reference 205: ok 12729 # correct SSSR count 205: ok 12730 # ring membership passed 205: ok 12731 # correct SSSR count 205: ok 12732 # ring membership passed 205: ok 12733 # correct SSSR count 205: ok 12734 # ring membership passed 205: ok 12735 # correct SSSR count 205: ok 12736 # ring membership passed 205: ok 12737 # correct SSSR count 205: ok 12738 # ring membership passed 205: ok 12739 # correct SSSR count 205: ok 12740 # ring membership passed 205: ok 12741 # correct SSSR count 205: ok 12742 # ring membership passed 205: ok 12743 # correct SSSR count 205: ok 12744 # ring membership passed 205: ok 12745 # correct SSSR count 205: ok 12746 # ring membership passed 205: ok 12747 # correct SSSR count 205: ok 12748 # ring membership passed 205: ok 12749 # correct SSSR count 205: ok 12750 # ring membership passed 205: ok 12751 # correct SSSR count 205: ok 12752 # ring membership passed 205: ok 12753 # correct SSSR count 205: ok 12754 # ring membership passed 205: ok 12755 # correct SSSR count 205: ok 12756 # ring membership passed 205: ok 12757 # correct ring bond data 205: ok 12758 # correct ring bond data 205: ok 12759 # correct ring bond data 205: ok 12760 # correct ring bond data 205: ok 12761 # correct ring bond data 205: ok 12762 # correct ring bond data 205: ok 12763 # correct ring bond data 205: ok 12764 # correct ring bond data 205: ok 12765 # SSSR size matches reference 205: ok 12766 # correct SSSR count 205: ok 12767 # ring membership passed 205: ok 12768 # correct SSSR count 205: ok 12769 # ring membership passed 205: ok 12770 # correct SSSR count 205: ok 12771 # ring membership passed 205: ok 12772 # correct SSSR count 205: ok 12773 # ring membership passed 205: ok 12774 # correct SSSR count 205: ok 12775 # ring membership passed 205: ok 12776 # correct SSSR count 205: ok 12777 # ring membership passed 205: ok 12778 # correct SSSR count 205: ok 12779 # ring membership passed 205: ok 12780 # correct SSSR count 205: ok 12781 # ring membership passed 205: ok 12782 # correct ring bond data 205: ok 12783 # correct ring bond data 205: ok 12784 # correct ring bond data 205: ok 12785 # correct ring bond data 205: ok 12786 # correct ring bond data 205: ok 12787 # correct ring bond data 205: ok 12788 # correct ring bond data 205: ok 12789 # correct ring bond data 205: ok 12790 # correct ring bond data 205: ok 12791 # correct ring bond data 205: ok 12792 # SSSR size matches reference 205: ok 12793 # correct SSSR count 205: ok 12794 # ring membership passed 205: ok 12795 # correct SSSR count 205: ok 12796 # ring membership passed 205: ok 12797 # correct SSSR count 205: ok 12798 # ring membership passed 205: ok 12799 # correct SSSR count 205: ok 12800 # ring membership passed 205: ok 12801 # correct SSSR count 205: ok 12802 # ring membership passed 205: ok 12803 # correct SSSR count 205: ok 12804 # ring membership passed 205: ok 12805 # correct SSSR count 205: ok 12806 # ring membership passed 205: ok 12807 # correct SSSR count 205: ok 12808 # ring membership passed 205: ok 12809 # correct SSSR count 205: ok 12810 # ring membership passed 205: ok 12811 # correct SSSR count 205: ok 12812 # ring membership passed 205: ok 12813 # correct ring bond data 205: ok 12814 # correct ring bond data 205: ok 12815 # correct ring bond data 205: ok 12816 # correct ring bond data 205: ok 12817 # correct ring bond data 205: ok 12818 # correct ring bond data 205: ok 12819 # correct ring bond data 205: ok 12820 # correct ring bond data 205: ok 12821 # correct ring bond data 205: ok 12822 # correct ring bond data 205: ok 12823 # correct ring bond data 205: ok 12824 # correct ring bond data 205: ok 12825 # correct ring bond data 205: ok 12826 # SSSR size matches reference 205: ok 12827 # correct SSSR count 205: ok 12828 # ring membership passed 205: ok 12829 # correct SSSR count 205: ok 12830 # ring membership passed 205: ok 12831 # correct SSSR count 205: ok 12832 # ring membership passed 205: ok 12833 # correct SSSR count 205: ok 12834 # ring membership passed 205: ok 12835 # correct SSSR count 205: ok 12836 # ring membership passed 205: ok 12837 # correct SSSR count 205: ok 12838 # ring membership passed 205: ok 12839 # correct SSSR count 205: ok 12840 # ring membership passed 205: ok 12841 # correct SSSR count 205: ok 12842 # ring membership passed 205: ok 12843 # correct SSSR count 205: ok 12844 # ring membership passed 205: ok 12845 # correct SSSR count 205: ok 12846 # ring membership passed 205: ok 12847 # correct SSSR count 205: ok 12848 # ring membership passed 205: ok 12849 # correct SSSR count 205: ok 12850 # ring membership passed 205: ok 12851 # correct SSSR count 205: ok 12852 # ring membership passed 205: ok 12853 # correct ring bond data 205: ok 12854 # correct ring bond data 205: ok 12855 # correct ring bond data 205: ok 12856 # correct ring bond data 205: ok 12857 # correct ring bond data 205: ok 12858 # correct ring bond data 205: ok 12859 # correct ring bond data 205: ok 12860 # correct ring bond data 205: ok 12861 # correct ring bond data 205: ok 12862 # SSSR size matches reference 205: ok 12863 # correct SSSR count 205: ok 12864 # ring membership passed 205: ok 12865 # correct SSSR count 205: ok 12866 # ring membership passed 205: ok 12867 # correct SSSR count 205: ok 12868 # ring membership passed 205: ok 12869 # correct SSSR count 205: ok 12870 # ring membership passed 205: ok 12871 # correct SSSR count 205: ok 12872 # ring membership passed 205: ok 12873 # correct SSSR count 205: ok 12874 # ring membership passed 205: ok 12875 # correct SSSR count 205: ok 12876 # ring membership passed 205: ok 12877 # correct SSSR count 205: ok 12878 # ring membership passed 205: ok 12879 # correct SSSR count 205: ok 12880 # ring membership passed 205: ok 12881 # correct ring bond data 205: ok 12882 # correct ring bond data 205: ok 12883 # correct ring bond data 205: ok 12884 # correct ring bond data 205: ok 12885 # correct ring bond data 205: ok 12886 # correct ring bond data 205: ok 12887 # correct ring bond data 205: ok 12888 # SSSR size matches reference 205: ok 12889 # correct SSSR count 205: ok 12890 # ring membership passed 205: ok 12891 # correct SSSR count 205: ok 12892 # ring membership passed 205: ok 12893 # correct SSSR count 205: ok 12894 # ring membership passed 205: ok 12895 # correct SSSR count 205: ok 12896 # ring membership passed 205: ok 12897 # correct SSSR count 205: ok 12898 # ring membership passed 205: ok 12899 # correct SSSR count 205: ok 12900 # ring membership passed 205: ok 12901 # correct SSSR count 205: ok 12902 # ring membership passed 205: ok 12903 # correct SSSR count 205: ok 12904 # ring membership passed 205: ok 12905 # correct ring bond data 205: ok 12906 # correct ring bond data 205: ok 12907 # correct ring bond data 205: ok 12908 # correct ring bond data 205: ok 12909 # correct ring bond data 205: ok 12910 # correct ring bond data 205: ok 12911 # correct ring bond data 205: ok 12912 # correct ring bond data 205: ok 12913 # correct ring bond data 205: ok 12914 # SSSR size matches reference 205: ok 12915 # correct SSSR count 205: ok 12916 # ring membership passed 205: ok 12917 # correct SSSR count 205: ok 12918 # ring membership passed 205: ok 12919 # correct SSSR count 205: ok 12920 # ring membership passed 205: ok 12921 # correct SSSR count 205: ok 12922 # ring membership passed 205: ok 12923 # correct SSSR count 205: ok 12924 # ring membership passed 205: ok 12925 # correct SSSR count 205: ok 12926 # ring membership passed 205: ok 12927 # correct SSSR count 205: ok 12928 # ring membership passed 205: ok 12929 # correct SSSR count 205: ok 12930 # ring membership passed 205: ok 12931 # correct SSSR count 205: ok 12932 # ring membership passed 205: ok 12933 # correct SSSR count 205: ok 12934 # ring membership passed 205: ok 12935 # correct ring bond data 205: ok 12936 # correct ring bond data 205: ok 12937 # correct ring bond data 205: ok 12938 # correct ring bond data 205: ok 12939 # correct ring bond data 205: ok 12940 # correct ring bond data 205: ok 12941 # correct ring bond data 205: ok 12942 # correct ring bond data 205: ok 12943 # correct ring bond data 205: ok 12944 # correct ring bond data 205: ok 12945 # correct ring bond data 205: ok 12946 # correct ring bond data 205: ok 12947 # SSSR size matches reference 205: ok 12948 # correct SSSR count 205: ok 12949 # ring membership passed 205: ok 12950 # correct SSSR count 205: ok 12951 # ring membership passed 205: ok 12952 # correct SSSR count 205: ok 12953 # ring membership passed 205: ok 12954 # correct SSSR count 205: ok 12955 # ring membership passed 205: ok 12956 # correct SSSR count 205: ok 12957 # ring membership passed 205: ok 12958 # correct SSSR count 205: ok 12959 # ring membership passed 205: ok 12960 # correct SSSR count 205: ok 12961 # ring membership passed 205: ok 12962 # correct SSSR count 205: ok 12963 # ring membership passed 205: ok 12964 # correct SSSR count 205: ok 12965 # ring membership passed 205: ok 12966 # correct SSSR count 205: ok 12967 # ring membership passed 205: ok 12968 # correct SSSR count 205: ok 12969 # ring membership passed 205: ok 12970 # correct SSSR count 205: ok 12971 # ring membership passed 205: ok 12972 # correct SSSR count 205: ok 12973 # ring membership passed 205: ok 12974 # correct ring bond data 205: ok 12975 # correct ring bond data 205: ok 12976 # correct ring bond data 205: ok 12977 # correct ring bond data 205: ok 12978 # correct ring bond data 205: ok 12979 # correct ring bond data 205: ok 12980 # correct ring bond data 205: ok 12981 # correct ring bond data 205: ok 12982 # correct ring bond data 205: ok 12983 # correct ring bond data 205: ok 12984 # correct ring bond data 205: ok 12985 # correct ring bond data 205: ok 12986 # correct ring bond data 205: ok 12987 # correct ring bond data 205: ok 12988 # correct ring bond data 205: ok 12989 # correct ring bond data 205: ok 12990 # correct ring bond data 205: ok 12991 # correct ring bond data 205: ok 12992 # correct ring bond data 205: ok 12993 # correct ring bond data 205: ok 12994 # correct ring bond data 205: ok 12995 # correct ring bond data 205: ok 12996 # correct ring bond data 205: ok 12997 # SSSR size matches reference 205: ok 12998 # correct SSSR count 205: ok 12999 # ring membership passed 205: ok 13000 # correct SSSR count 205: ok 13001 # ring membership passed 205: ok 13002 # correct SSSR count 205: ok 13003 # ring membership passed 205: ok 13004 # correct SSSR count 205: ok 13005 # ring membership passed 205: ok 13006 # correct SSSR count 205: ok 13007 # ring membership passed 205: ok 13008 # correct SSSR count 205: ok 13009 # ring membership passed 205: ok 13010 # correct SSSR count 205: ok 13011 # ring membership passed 205: ok 13012 # correct SSSR count 205: ok 13013 # ring membership passed 205: ok 13014 # correct SSSR count 205: ok 13015 # ring membership passed 205: ok 13016 # correct SSSR count 205: ok 13017 # ring membership passed 205: ok 13018 # correct SSSR count 205: ok 13019 # ring membership passed 205: ok 13020 # correct SSSR count 205: ok 13021 # ring membership passed 205: ok 13022 # correct SSSR count 205: ok 13023 # ring membership passed 205: ok 13024 # correct SSSR count 205: ok 13025 # ring membership passed 205: ok 13026 # correct SSSR count 205: ok 13027 # ring membership passed 205: ok 13028 # correct SSSR count 205: ok 13029 # ring membership passed 205: ok 13030 # correct SSSR count 205: ok 13031 # ring membership passed 205: ok 13032 # correct SSSR count 205: ok 13033 # ring membership passed 205: ok 13034 # correct SSSR count 205: ok 13035 # ring membership passed 205: ok 13036 # correct SSSR count 205: ok 13037 # ring membership passed 205: ok 13038 # correct SSSR count 205: ok 13039 # ring membership passed 205: ok 13040 # correct ring bond data 205: ok 13041 # correct ring bond data 205: ok 13042 # correct ring bond data 205: ok 13043 # correct ring bond data 205: ok 13044 # correct ring bond data 205: ok 13045 # correct ring bond data 205: ok 13046 # correct ring bond data 205: ok 13047 # correct ring bond data 205: ok 13048 # correct ring bond data 205: ok 13049 # correct ring bond data 205: ok 13050 # correct ring bond data 205: ok 13051 # correct ring bond data 205: ok 13052 # SSSR size matches reference 205: ok 13053 # correct SSSR count 205: ok 13054 # ring membership passed 205: ok 13055 # correct SSSR count 205: ok 13056 # ring membership passed 205: ok 13057 # correct SSSR count 205: ok 13058 # ring membership passed 205: ok 13059 # correct SSSR count 205: ok 13060 # ring membership passed 205: ok 13061 # correct SSSR count 205: ok 13062 # ring membership passed 205: ok 13063 # correct SSSR count 205: ok 13064 # ring membership passed 205: ok 13065 # correct SSSR count 205: ok 13066 # ring membership passed 205: ok 13067 # correct SSSR count 205: ok 13068 # ring membership passed 205: ok 13069 # correct SSSR count 205: ok 13070 # ring membership passed 205: ok 13071 # correct SSSR count 205: ok 13072 # ring membership passed 205: ok 13073 # correct SSSR count 205: ok 13074 # ring membership passed 205: ok 13075 # correct SSSR count 205: ok 13076 # ring membership passed 205: ok 13077 # correct ring bond data 205: ok 13078 # correct ring bond data 205: ok 13079 # correct ring bond data 205: ok 13080 # correct ring bond data 205: ok 13081 # correct ring bond data 205: ok 13082 # correct ring bond data 205: ok 13083 # correct ring bond data 205: ok 13084 # correct ring bond data 205: ok 13085 # correct ring bond data 205: ok 13086 # correct ring bond data 205: ok 13087 # correct ring bond data 205: ok 13088 # correct ring bond data 205: ok 13089 # correct ring bond data 205: ok 13090 # correct ring bond data 205: ok 13091 # correct ring bond data 205: ok 13092 # correct ring bond data 205: ok 13093 # correct ring bond data 205: ok 13094 # correct ring bond data 205: ok 13095 # correct ring bond data 205: ok 13096 # correct ring bond data 205: ok 13097 # correct ring bond data 205: ok 13098 # correct ring bond data 205: ok 13099 # SSSR size matches reference 205: ok 13100 # correct SSSR count 205: ok 13101 # ring membership passed 205: ok 13102 # correct SSSR count 205: ok 13103 # ring membership passed 205: ok 13104 # correct SSSR count 205: ok 13105 # ring membership passed 205: ok 13106 # correct SSSR count 205: ok 13107 # ring membership passed 205: ok 13108 # correct SSSR count 205: ok 13109 # ring membership passed 205: ok 13110 # correct SSSR count 205: ok 13111 # ring membership passed 205: ok 13112 # correct SSSR count 205: ok 13113 # ring membership passed 205: ok 13114 # correct SSSR count 205: ok 13115 # ring membership passed 205: ok 13116 # correct SSSR count 205: ok 13117 # ring membership passed 205: ok 13118 # correct SSSR count 205: ok 13119 # ring membership passed 205: ok 13120 # correct SSSR count 205: ok 13121 # ring membership passed 205: ok 13122 # correct SSSR count 205: ok 13123 # ring membership passed 205: ok 13124 # correct SSSR count 205: ok 13125 # ring membership passed 205: ok 13126 # correct SSSR count 205: ok 13127 # ring membership passed 205: ok 13128 # correct SSSR count 205: ok 13129 # ring membership passed 205: ok 13130 # correct SSSR count 205: ok 13131 # ring membership passed 205: ok 13132 # correct SSSR count 205: ok 13133 # ring membership passed 205: ok 13134 # correct SSSR count 205: ok 13135 # ring membership passed 205: ok 13136 # correct SSSR count 205: ok 13137 # ring membership passed 205: ok 13138 # correct ring bond data 205: ok 13139 # correct ring bond data 205: ok 13140 # correct ring bond data 205: ok 13141 # correct ring bond data 205: ok 13142 # correct ring bond data 205: ok 13143 # correct ring bond data 205: ok 13144 # correct ring bond data 205: ok 13145 # correct ring bond data 205: ok 13146 # correct ring bond data 205: ok 13147 # correct ring bond data 205: ok 13148 # SSSR size matches reference 205: ok 13149 # correct SSSR count 205: ok 13150 # ring membership passed 205: ok 13151 # correct SSSR count 205: ok 13152 # ring membership passed 205: ok 13153 # correct SSSR count 205: ok 13154 # ring membership passed 205: ok 13155 # correct SSSR count 205: ok 13156 # ring membership passed 205: ok 13157 # correct SSSR count 205: ok 13158 # ring membership passed 205: ok 13159 # correct SSSR count 205: ok 13160 # ring membership passed 205: ok 13161 # correct SSSR count 205: ok 13162 # ring membership passed 205: ok 13163 # correct SSSR count 205: ok 13164 # ring membership passed 205: ok 13165 # correct SSSR count 205: ok 13166 # ring membership passed 205: ok 13167 # correct SSSR count 205: ok 13168 # ring membership passed 205: ok 13169 # correct ring bond data 205: ok 13170 # correct ring bond data 205: ok 13171 # correct ring bond data 205: ok 13172 # correct ring bond data 205: ok 13173 # correct ring bond data 205: ok 13174 # correct ring bond data 205: ok 13175 # correct ring bond data 205: ok 13176 # correct ring bond data 205: ok 13177 # correct ring bond data 205: ok 13178 # correct ring bond data 205: ok 13179 # correct ring bond data 205: ok 13180 # correct ring bond data 205: ok 13181 # correct ring bond data 205: ok 13182 # correct ring bond data 205: ok 13183 # correct ring bond data 205: ok 13184 # correct ring bond data 205: ok 13185 # correct ring bond data 205: ok 13186 # correct ring bond data 205: ok 13187 # correct ring bond data 205: ok 13188 # correct ring bond data 205: ok 13189 # correct ring bond data 205: ok 13190 # correct ring bond data 205: ok 13191 # correct ring bond data 205: ok 13192 # correct ring bond data 205: ok 13193 # correct ring bond data 205: ok 13194 # correct ring bond data 205: ok 13195 # correct ring bond data 205: ok 13196 # correct ring bond data 205: ok 13197 # correct ring bond data 205: ok 13198 # correct ring bond data 205: ok 13199 # correct ring bond data 205: ok 13200 # correct ring bond data 205: ok 13201 # correct ring bond data 205: ok 13202 # correct ring bond data 205: ok 13203 # correct ring bond data 205: ok 13204 # correct ring bond data 205: ok 13205 # correct ring bond data 205: ok 13206 # correct ring bond data 205: ok 13207 # correct ring bond data 205: ok 13208 # correct ring bond data 205: ok 13209 # correct ring bond data 205: ok 13210 # correct ring bond data 205: ok 13211 # correct ring bond data 205: ok 13212 # correct ring bond data 205: ok 13213 # correct ring bond data 205: ok 13214 # correct ring bond data 205: ok 13215 # correct ring bond data 205: ok 13216 # correct ring bond data 205: ok 13217 # correct ring bond data 205: ok 13218 # correct ring bond data 205: ok 13219 # correct ring bond data 205: ok 13220 # correct ring bond data 205: ok 13221 # correct ring bond data 205: ok 13222 # correct ring bond data 205: ok 13223 # correct ring bond data 205: ok 13224 # correct ring bond data 205: ok 13225 # SSSR size matches reference 205: ok 13226 # correct SSSR count 205: ok 13227 # ring membership passed 205: ok 13228 # correct SSSR count 205: ok 13229 # ring membership passed 205: ok 13230 # correct SSSR count 205: ok 13231 # ring membership passed 205: ok 13232 # correct SSSR count 205: ok 13233 # ring membership passed 205: ok 13234 # correct SSSR count 205: ok 13235 # ring membership passed 205: ok 13236 # correct SSSR count 205: ok 13237 # ring membership passed 205: ok 13238 # correct SSSR count 205: ok 13239 # ring membership passed 205: ok 13240 # correct SSSR count 205: ok 13241 # ring membership passed 205: ok 13242 # correct SSSR count 205: ok 13243 # ring membership passed 205: ok 13244 # correct SSSR count 205: ok 13245 # ring membership passed 205: ok 13246 # correct SSSR count 205: ok 13247 # ring membership passed 205: ok 13248 # correct SSSR count 205: ok 13249 # ring membership passed 205: ok 13250 # correct SSSR count 205: ok 13251 # ring membership passed 205: ok 13252 # correct SSSR count 205: ok 13253 # ring membership passed 205: ok 13254 # correct SSSR count 205: ok 13255 # ring membership passed 205: ok 13256 # correct SSSR count 205: ok 13257 # ring membership passed 205: ok 13258 # correct SSSR count 205: ok 13259 # ring membership passed 205: ok 13260 # correct SSSR count 205: ok 13261 # ring membership passed 205: ok 13262 # correct SSSR count 205: ok 13263 # ring membership passed 205: ok 13264 # correct SSSR count 205: ok 13265 # ring membership passed 205: ok 13266 # correct SSSR count 205: ok 13267 # ring membership passed 205: ok 13268 # correct SSSR count 205: ok 13269 # ring membership passed 205: ok 13270 # correct SSSR count 205: ok 13271 # ring membership passed 205: ok 13272 # correct SSSR count 205: ok 13273 # ring membership passed 205: ok 13274 # correct SSSR count 205: ok 13275 # ring membership passed 205: ok 13276 # correct SSSR count 205: ok 13277 # ring membership passed 205: ok 13278 # correct SSSR count 205: ok 13279 # ring membership passed 205: ok 13280 # correct SSSR count 205: ok 13281 # ring membership passed 205: ok 13282 # correct SSSR count 205: ok 13283 # ring membership passed 205: ok 13284 # correct SSSR count 205: ok 13285 # ring membership passed 205: ok 13286 # correct SSSR count 205: ok 13287 # ring membership passed 205: ok 13288 # correct SSSR count 205: ok 13289 # ring membership passed 205: ok 13290 # correct SSSR count 205: ok 13291 # ring membership passed 205: ok 13292 # correct SSSR count 205: ok 13293 # ring membership passed 205: ok 13294 # correct SSSR count 205: ok 13295 # ring membership passed 205: ok 13296 # correct SSSR count 205: ok 13297 # ring membership passed 205: ok 13298 # correct SSSR count 205: ok 13299 # ring membership passed 205: ok 13300 # correct SSSR count 205: ok 13301 # ring membership passed 205: ok 13302 # correct SSSR count 205: ok 13303 # ring membership passed 205: ok 13304 # correct SSSR count 205: ok 13305 # ring membership passed 205: ok 13306 # correct SSSR count 205: ok 13307 # ring membership passed 205: ok 13308 # correct SSSR count 205: ok 13309 # ring membership passed 205: ok 13310 # correct SSSR count 205: ok 13311 # ring membership passed 205: ok 13312 # correct SSSR count 205: ok 13313 # ring membership passed 205: ok 13314 # correct SSSR count 205: ok 13315 # ring membership passed 205: ok 13316 # correct SSSR count 205: ok 13317 # ring membership passed 205: ok 13318 # correct SSSR count 205: ok 13319 # ring membership passed 205: ok 13320 # correct SSSR count 205: ok 13321 # ring membership passed 205: ok 13322 # correct SSSR count 205: ok 13323 # ring membership passed 205: ok 13324 # correct SSSR count 205: ok 13325 # ring membership passed 205: ok 13326 # correct SSSR count 205: ok 13327 # ring membership passed 205: ok 13328 # correct ring bond data 205: ok 13329 # correct ring bond data 205: ok 13330 # correct ring bond data 205: ok 13331 # correct ring bond data 205: ok 13332 # correct ring bond data 205: ok 13333 # correct ring bond data 205: ok 13334 # correct ring bond data 205: ok 13335 # correct ring bond data 205: ok 13336 # correct ring bond data 205: ok 13337 # correct ring bond data 205: ok 13338 # SSSR size matches reference 205: ok 13339 # correct SSSR count 205: ok 13340 # ring membership passed 205: ok 13341 # correct SSSR count 205: ok 13342 # ring membership passed 205: ok 13343 # correct SSSR count 205: ok 13344 # ring membership passed 205: ok 13345 # correct SSSR count 205: ok 13346 # ring membership passed 205: ok 13347 # correct SSSR count 205: ok 13348 # ring membership passed 205: ok 13349 # correct SSSR count 205: ok 13350 # ring membership passed 205: ok 13351 # correct SSSR count 205: ok 13352 # ring membership passed 205: ok 13353 # correct SSSR count 205: ok 13354 # ring membership passed 205: ok 13355 # correct SSSR count 205: ok 13356 # ring membership passed 205: ok 13357 # correct SSSR count 205: ok 13358 # ring membership passed 205: ok 13359 # correct ring bond data 205: ok 13360 # correct ring bond data 205: ok 13361 # correct ring bond data 205: ok 13362 # correct ring bond data 205: ok 13363 # correct ring bond data 205: ok 13364 # correct ring bond data 205: ok 13365 # correct ring bond data 205: ok 13366 # correct ring bond data 205: ok 13367 # correct ring bond data 205: ok 13368 # correct ring bond data 205: ok 13369 # correct ring bond data 205: ok 13370 # correct ring bond data 205: ok 13371 # correct ring bond data 205: ok 13372 # correct ring bond data 205: ok 13373 # correct ring bond data 205: ok 13374 # correct ring bond data 205: ok 13375 # correct ring bond data 205: ok 13376 # correct ring bond data 205: ok 13377 # correct ring bond data 205: ok 13378 # correct ring bond data 205: ok 13379 # correct ring bond data 205: ok 13380 # correct ring bond data 205: ok 13381 # correct ring bond data 205: ok 13382 # correct ring bond data 205: ok 13383 # correct ring bond data 205: ok 13384 # correct ring bond data 205: ok 13385 # correct ring bond data 205: ok 13386 # correct ring bond data 205: ok 13387 # correct ring bond data 205: ok 13388 # correct ring bond data 205: ok 13389 # correct ring bond data 205: ok 13390 # correct ring bond data 205: ok 13391 # correct ring bond data 205: ok 13392 # correct ring bond data 205: ok 13393 # correct ring bond data 205: ok 13394 # correct ring bond data 205: ok 13395 # correct ring bond data 205: ok 13396 # correct ring bond data 205: ok 13397 # correct ring bond data 205: ok 13398 # correct ring bond data 205: ok 13399 # correct ring bond data 205: ok 13400 # correct ring bond data 205: ok 13401 # correct ring bond data 205: ok 13402 # correct ring bond data 205: ok 13403 # SSSR size matches reference 205: ok 13404 # correct SSSR count 205: ok 13405 # ring membership passed 205: ok 13406 # correct SSSR count 205: ok 13407 # ring membership passed 205: ok 13408 # correct SSSR count 205: ok 13409 # ring membership passed 205: ok 13410 # correct SSSR count 205: ok 13411 # ring membership passed 205: ok 13412 # correct SSSR count 205: ok 13413 # ring membership passed 205: ok 13414 # correct SSSR count 205: ok 13415 # ring membership passed 205: ok 13416 # correct SSSR count 205: ok 13417 # ring membership passed 205: ok 13418 # correct SSSR count 205: ok 13419 # ring membership passed 205: ok 13420 # correct SSSR count 205: ok 13421 # ring membership passed 205: ok 13422 # correct SSSR count 205: ok 13423 # ring membership passed 205: ok 13424 # correct SSSR count 205: ok 13425 # ring membership passed 205: ok 13426 # correct SSSR count 205: ok 13427 # ring membership passed 205: ok 13428 # correct SSSR count 205: ok 13429 # ring membership passed 205: ok 13430 # correct SSSR count 205: ok 13431 # ring membership passed 205: ok 13432 # correct SSSR count 205: ok 13433 # ring membership passed 205: ok 13434 # correct SSSR count 205: ok 13435 # ring membership passed 205: ok 13436 # correct SSSR count 205: ok 13437 # ring membership passed 205: ok 13438 # correct SSSR count 205: ok 13439 # ring membership passed 205: ok 13440 # correct SSSR count 205: ok 13441 # ring membership passed 205: ok 13442 # correct SSSR count 205: ok 13443 # ring membership passed 205: ok 13444 # correct SSSR count 205: ok 13445 # ring membership passed 205: ok 13446 # correct SSSR count 205: ok 13447 # ring membership passed 205: ok 13448 # correct SSSR count 205: ok 13449 # ring membership passed 205: ok 13450 # correct SSSR count 205: ok 13451 # ring membership passed 205: ok 13452 # correct SSSR count 205: ok 13453 # ring membership passed 205: ok 13454 # correct SSSR count 205: ok 13455 # ring membership passed 205: ok 13456 # correct SSSR count 205: ok 13457 # ring membership passed 205: ok 13458 # correct SSSR count 205: ok 13459 # ring membership passed 205: ok 13460 # correct SSSR count 205: ok 13461 # ring membership passed 205: ok 13462 # correct SSSR count 205: ok 13463 # ring membership passed 205: ok 13464 # correct SSSR count 205: ok 13465 # ring membership passed 205: ok 13466 # correct SSSR count 205: ok 13467 # ring membership passed 205: ok 13468 # correct SSSR count 205: ok 13469 # ring membership passed 205: ok 13470 # correct SSSR count 205: ok 13471 # ring membership passed 205: ok 13472 # correct SSSR count 205: ok 13473 # ring membership passed 205: ok 13474 # correct SSSR count 205: ok 13475 # ring membership passed 205: ok 13476 # correct SSSR count 205: ok 13477 # ring membership passed 205: ok 13478 # correct SSSR count 205: ok 13479 # ring membership passed 205: ok 13480 # correct SSSR count 205: ok 13481 # ring membership passed 205: ok 13482 # correct SSSR count 205: ok 13483 # ring membership passed 205: ok 13484 # correct SSSR count 205: ok 13485 # ring membership passed 205: ok 13486 # correct ring bond data 205: ok 13487 # correct ring bond data 205: ok 13488 # correct ring bond data 205: ok 13489 # correct ring bond data 205: ok 13490 # correct ring bond data 205: ok 13491 # correct ring bond data 205: ok 13492 # correct ring bond data 205: ok 13493 # correct ring bond data 205: ok 13494 # correct ring bond data 205: ok 13495 # correct ring bond data 205: ok 13496 # correct ring bond data 205: ok 13497 # correct ring bond data 205: ok 13498 # correct ring bond data 205: ok 13499 # correct ring bond data 205: ok 13500 # correct ring bond data 205: ok 13501 # correct ring bond data 205: ok 13502 # correct ring bond data 205: ok 13503 # correct ring bond data 205: ok 13504 # correct ring bond data 205: ok 13505 # correct ring bond data 205: ok 13506 # correct ring bond data 205: ok 13507 # correct ring bond data 205: ok 13508 # correct ring bond data 205: ok 13509 # correct ring bond data 205: ok 13510 # correct ring bond data 205: ok 13511 # correct ring bond data 205: ok 13512 # correct ring bond data 205: ok 13513 # correct ring bond data 205: ok 13514 # correct ring bond data 205: ok 13515 # correct ring bond data 205: ok 13516 # correct ring bond data 205: ok 13517 # correct ring bond data 205: ok 13518 # correct ring bond data 205: ok 13519 # correct ring bond data 205: ok 13520 # correct ring bond data 205: ok 13521 # correct ring bond data 205: ok 13522 # correct ring bond data 205: ok 13523 # correct ring bond data 205: ok 13524 # SSSR size matches reference 205: ok 13525 # correct SSSR count 205: ok 13526 # ring membership passed 205: ok 13527 # correct SSSR count 205: ok 13528 # ring membership passed 205: ok 13529 # correct SSSR count 205: ok 13530 # ring membership passed 205: ok 13531 # correct SSSR count 205: ok 13532 # ring membership passed 205: ok 13533 # correct SSSR count 205: ok 13534 # ring membership passed 205: ok 13535 # correct SSSR count 205: ok 13536 # ring membership passed 205: ok 13537 # correct SSSR count 205: ok 13538 # ring membership passed 205: ok 13539 # correct SSSR count 205: ok 13540 # ring membership passed 205: ok 13541 # correct SSSR count 205: ok 13542 # ring membership passed 205: ok 13543 # correct SSSR count 205: ok 13544 # ring membership passed 205: ok 13545 # correct SSSR count 205: ok 13546 # ring membership passed 205: ok 13547 # correct SSSR count 205: ok 13548 # ring membership passed 205: ok 13549 # correct SSSR count 205: ok 13550 # ring membership passed 205: ok 13551 # correct SSSR count 205: ok 13552 # ring membership passed 205: ok 13553 # correct SSSR count 205: ok 13554 # ring membership passed 205: ok 13555 # correct SSSR count 205: ok 13556 # ring membership passed 205: ok 13557 # correct SSSR count 205: ok 13558 # ring membership passed 205: ok 13559 # correct SSSR count 205: ok 13560 # ring membership passed 205: ok 13561 # correct SSSR count 205: ok 13562 # ring membership passed 205: ok 13563 # correct SSSR count 205: ok 13564 # ring membership passed 205: ok 13565 # correct SSSR count 205: ok 13566 # ring membership passed 205: ok 13567 # correct SSSR count 205: ok 13568 # ring membership passed 205: ok 13569 # correct SSSR count 205: ok 13570 # ring membership passed 205: ok 13571 # correct SSSR count 205: ok 13572 # ring membership passed 205: ok 13573 # correct SSSR count 205: ok 13574 # ring membership passed 205: ok 13575 # correct SSSR count 205: ok 13576 # ring membership passed 205: ok 13577 # correct SSSR count 205: ok 13578 # ring membership passed 205: ok 13579 # correct SSSR count 205: ok 13580 # ring membership passed 205: ok 13581 # correct SSSR count 205: ok 13582 # ring membership passed 205: ok 13583 # correct SSSR count 205: ok 13584 # ring membership passed 205: ok 13585 # correct SSSR count 205: ok 13586 # ring membership passed 205: ok 13587 # correct SSSR count 205: ok 13588 # ring membership passed 205: ok 13589 # correct SSSR count 205: ok 13590 # ring membership passed 205: ok 13591 # correct SSSR count 205: ok 13592 # ring membership passed 205: ok 13593 # correct SSSR count 205: ok 13594 # ring membership passed 205: ok 13595 # correct SSSR count 205: ok 13596 # ring membership passed 205: ok 13597 # correct ring bond data 205: ok 13598 # correct ring bond data 205: ok 13599 # correct ring bond data 205: ok 13600 # correct ring bond data 205: ok 13601 # correct ring bond data 205: ok 13602 # correct ring bond data 205: ok 13603 # correct ring bond data 205: ok 13604 # correct ring bond data 205: ok 13605 # correct ring bond data 205: ok 13606 # correct ring bond data 205: ok 13607 # correct ring bond data 205: ok 13608 # correct ring bond data 205: ok 13609 # correct ring bond data 205: ok 13610 # correct ring bond data 205: ok 13611 # correct ring bond data 205: ok 13612 # correct ring bond data 205: ok 13613 # correct ring bond data 205: ok 13614 # correct ring bond data 205: ok 13615 # correct ring bond data 205: ok 13616 # correct ring bond data 205: ok 13617 # correct ring bond data 205: ok 13618 # correct ring bond data 205: ok 13619 # correct ring bond data 205: ok 13620 # correct ring bond data 205: ok 13621 # correct ring bond data 205: ok 13622 # correct ring bond data 205: ok 13623 # correct ring bond data 205: ok 13624 # correct ring bond data 205: ok 13625 # correct ring bond data 205: ok 13626 # correct ring bond data 205: ok 13627 # correct ring bond data 205: ok 13628 # correct ring bond data 205: ok 13629 # correct ring bond data 205: ok 13630 # correct ring bond data 205: ok 13631 # correct ring bond data 205: ok 13632 # correct ring bond data 205: ok 13633 # correct ring bond data 205: ok 13634 # correct ring bond data 205: ok 13635 # correct ring bond data 205: ok 13636 # correct ring bond data 205: ok 13637 # correct ring bond data 205: ok 13638 # correct ring bond data 205: ok 13639 # correct ring bond data 205: ok 13640 # correct ring bond data 205: ok 13641 # SSSR size matches reference 205: ok 13642 # correct SSSR count 205: ok 13643 # ring membership passed 205: ok 13644 # correct SSSR count 205: ok 13645 # ring membership passed 205: ok 13646 # correct SSSR count 205: ok 13647 # ring membership passed 205: ok 13648 # correct SSSR count 205: ok 13649 # ring membership passed 205: ok 13650 # correct SSSR count 205: ok 13651 # ring membership passed 205: ok 13652 # correct SSSR count 205: ok 13653 # ring membership passed 205: ok 13654 # correct SSSR count 205: ok 13655 # ring membership passed 205: ok 13656 # correct SSSR count 205: ok 13657 # ring membership passed 205: ok 13658 # correct SSSR count 205: ok 13659 # ring membership passed 205: ok 13660 # correct SSSR count 205: ok 13661 # ring membership passed 205: ok 13662 # correct SSSR count 205: ok 13663 # ring membership passed 205: ok 13664 # correct SSSR count 205: ok 13665 # ring membership passed 205: ok 13666 # correct SSSR count 205: ok 13667 # ring membership passed 205: ok 13668 # correct SSSR count 205: ok 13669 # ring membership passed 205: ok 13670 # correct SSSR count 205: ok 13671 # ring membership passed 205: ok 13672 # correct SSSR count 205: ok 13673 # ring membership passed 205: ok 13674 # correct SSSR count 205: ok 13675 # ring membership passed 205: ok 13676 # correct SSSR count 205: ok 13677 # ring membership passed 205: ok 13678 # correct SSSR count 205: ok 13679 # ring membership passed 205: ok 13680 # correct SSSR count 205: ok 13681 # ring membership passed 205: ok 13682 # correct SSSR count 205: ok 13683 # ring membership passed 205: ok 13684 # correct SSSR count 205: ok 13685 # ring membership passed 205: ok 13686 # correct SSSR count 205: ok 13687 # ring membership passed 205: ok 13688 # correct SSSR count 205: ok 13689 # ring membership passed 205: ok 13690 # correct SSSR count 205: ok 13691 # ring membership passed 205: ok 13692 # correct SSSR count 205: ok 13693 # ring membership passed 205: ok 13694 # correct SSSR count 205: ok 13695 # ring membership passed 205: ok 13696 # correct SSSR count 205: ok 13697 # ring membership passed 205: ok 13698 # correct SSSR count 205: ok 13699 # ring membership passed 205: ok 13700 # correct SSSR count 205: ok 13701 # ring membership passed 205: ok 13702 # correct SSSR count 205: ok 13703 # ring membership passed 205: ok 13704 # correct SSSR count 205: ok 13705 # ring membership passed 205: ok 13706 # correct SSSR count 205: ok 13707 # ring membership passed 205: ok 13708 # correct SSSR count 205: ok 13709 # ring membership passed 205: ok 13710 # correct SSSR count 205: ok 13711 # ring membership passed 205: ok 13712 # correct SSSR count 205: ok 13713 # ring membership passed 205: ok 13714 # correct SSSR count 205: ok 13715 # ring membership passed 205: ok 13716 # correct SSSR count 205: ok 13717 # ring membership passed 205: ok 13718 # correct SSSR count 205: ok 13719 # ring membership passed 205: ok 13720 # correct SSSR count 205: ok 13721 # ring membership passed 205: ok 13722 # correct ring bond data 205: ok 13723 # correct ring bond data 205: ok 13724 # correct ring bond data 205: ok 13725 # correct ring bond data 205: ok 13726 # correct ring bond data 205: ok 13727 # correct ring bond data 205: ok 13728 # correct ring bond data 205: ok 13729 # SSSR size matches reference 205: ok 13730 # correct SSSR count 205: ok 13731 # ring membership passed 205: ok 13732 # correct SSSR count 205: ok 13733 # ring membership passed 205: ok 13734 # correct SSSR count 205: ok 13735 # ring membership passed 205: ok 13736 # correct SSSR count 205: ok 13737 # ring membership passed 205: ok 13738 # correct SSSR count 205: ok 13739 # ring membership passed 205: ok 13740 # correct SSSR count 205: ok 13741 # ring membership passed 205: ok 13742 # correct SSSR count 205: ok 13743 # ring membership passed 205: ok 13744 # correct SSSR count 205: ok 13745 # ring membership passed 205: ok 13746 # correct ring bond data 205: ok 13747 # correct ring bond data 205: ok 13748 # correct ring bond data 205: ok 13749 # correct ring bond data 205: ok 13750 # correct ring bond data 205: ok 13751 # correct ring bond data 205: ok 13752 # correct ring bond data 205: ok 13753 # correct ring bond data 205: ok 13754 # correct ring bond data 205: ok 13755 # correct ring bond data 205: ok 13756 # correct ring bond data 205: ok 13757 # correct ring bond data 205: ok 13758 # correct ring bond data 205: ok 13759 # correct ring bond data 205: ok 13760 # correct ring bond data 205: ok 13761 # correct ring bond data 205: ok 13762 # correct ring bond data 205: ok 13763 # SSSR size matches reference 205: ok 13764 # correct SSSR count 205: ok 13765 # ring membership passed 205: ok 13766 # correct SSSR count 205: ok 13767 # ring membership passed 205: ok 13768 # correct SSSR count 205: ok 13769 # ring membership passed 205: ok 13770 # correct SSSR count 205: ok 13771 # ring membership passed 205: ok 13772 # correct SSSR count 205: ok 13773 # ring membership passed 205: ok 13774 # correct SSSR count 205: ok 13775 # ring membership passed 205: ok 13776 # correct SSSR count 205: ok 13777 # ring membership passed 205: ok 13778 # correct SSSR count 205: ok 13779 # ring membership passed 205: ok 13780 # correct SSSR count 205: ok 13781 # ring membership passed 205: ok 13782 # correct SSSR count 205: ok 13783 # ring membership passed 205: ok 13784 # correct SSSR count 205: ok 13785 # ring membership passed 205: ok 13786 # correct SSSR count 205: ok 13787 # ring membership passed 205: ok 13788 # correct SSSR count 205: ok 13789 # ring membership passed 205: ok 13790 # correct SSSR count 205: ok 13791 # ring membership passed 205: ok 13792 # correct SSSR count 205: ok 13793 # ring membership passed 205: ok 13794 # correct SSSR count 205: ok 13795 # ring membership passed 205: ok 13796 # correct ring bond data 205: ok 13797 # correct ring bond data 205: ok 13798 # correct ring bond data 205: ok 13799 # correct ring bond data 205: ok 13800 # correct ring bond data 205: ok 13801 # correct ring bond data 205: ok 13802 # correct ring bond data 205: ok 13803 # correct ring bond data 205: ok 13804 # correct ring bond data 205: ok 13805 # correct ring bond data 205: ok 13806 # SSSR size matches reference 205: ok 13807 # correct SSSR count 205: ok 13808 # ring membership passed 205: ok 13809 # correct SSSR count 205: ok 13810 # ring membership passed 205: ok 13811 # correct SSSR count 205: ok 13812 # ring membership passed 205: ok 13813 # correct SSSR count 205: ok 13814 # ring membership passed 205: ok 13815 # correct SSSR count 205: ok 13816 # ring membership passed 205: ok 13817 # correct SSSR count 205: ok 13818 # ring membership passed 205: ok 13819 # correct SSSR count 205: ok 13820 # ring membership passed 205: ok 13821 # correct SSSR count 205: ok 13822 # ring membership passed 205: ok 13823 # correct SSSR count 205: ok 13824 # ring membership passed 205: ok 13825 # correct SSSR count 205: ok 13826 # ring membership passed 205: ok 13827 # correct ring bond data 205: ok 13828 # correct ring bond data 205: ok 13829 # correct ring bond data 205: ok 13830 # correct ring bond data 205: ok 13831 # correct ring bond data 205: ok 13832 # correct ring bond data 205: ok 13833 # correct ring bond data 205: ok 13834 # correct ring bond data 205: ok 13835 # correct ring bond data 205: ok 13836 # correct ring bond data 205: ok 13837 # correct ring bond data 205: ok 13838 # correct ring bond data 205: ok 13839 # correct ring bond data 205: ok 13840 # correct ring bond data 205: ok 13841 # correct ring bond data 205: ok 13842 # correct ring bond data 205: ok 13843 # correct ring bond data 205: ok 13844 # SSSR size matches reference 205: ok 13845 # correct SSSR count 205: ok 13846 # ring membership passed 205: ok 13847 # correct SSSR count 205: ok 13848 # ring membership passed 205: ok 13849 # correct SSSR count 205: ok 13850 # ring membership passed 205: ok 13851 # correct SSSR count 205: ok 13852 # ring membership passed 205: ok 13853 # correct SSSR count 205: ok 13854 # ring membership passed 205: ok 13855 # correct SSSR count 205: ok 13856 # ring membership passed 205: ok 13857 # correct SSSR count 205: ok 13858 # ring membership passed 205: ok 13859 # correct SSSR count 205: ok 13860 # ring membership passed 205: ok 13861 # correct SSSR count 205: ok 13862 # ring membership passed 205: ok 13863 # correct SSSR count 205: ok 13864 # ring membership passed 205: ok 13865 # correct SSSR count 205: ok 13866 # ring membership passed 205: ok 13867 # correct SSSR count 205: ok 13868 # ring membership passed 205: ok 13869 # correct SSSR count 205: ok 13870 # ring membership passed 205: ok 13871 # correct SSSR count 205: ok 13872 # ring membership passed 205: ok 13873 # correct SSSR count 205: ok 13874 # ring membership passed 205: ok 13875 # correct SSSR count 205: ok 13876 # ring membership passed 205: ok 13877 # correct ring bond data 205: ok 13878 # correct ring bond data 205: ok 13879 # correct ring bond data 205: ok 13880 # correct ring bond data 205: ok 13881 # correct ring bond data 205: ok 13882 # correct ring bond data 205: ok 13883 # correct ring bond data 205: ok 13884 # correct ring bond data 205: ok 13885 # correct ring bond data 205: ok 13886 # correct ring bond data 205: ok 13887 # correct ring bond data 205: ok 13888 # correct ring bond data 205: ok 13889 # correct ring bond data 205: ok 13890 # correct ring bond data 205: ok 13891 # correct ring bond data 205: ok 13892 # correct ring bond data 205: ok 13893 # correct ring bond data 205: ok 13894 # correct ring bond data 205: ok 13895 # correct ring bond data 205: ok 13896 # correct ring bond data 205: ok 13897 # correct ring bond data 205: ok 13898 # SSSR size matches reference 205: ok 13899 # correct SSSR count 205: ok 13900 # ring membership passed 205: ok 13901 # correct SSSR count 205: ok 13902 # ring membership passed 205: ok 13903 # correct SSSR count 205: ok 13904 # ring membership passed 205: ok 13905 # correct SSSR count 205: ok 13906 # ring membership passed 205: ok 13907 # correct SSSR count 205: ok 13908 # ring membership passed 205: ok 13909 # correct SSSR count 205: ok 13910 # ring membership passed 205: ok 13911 # correct SSSR count 205: ok 13912 # ring membership passed 205: ok 13913 # correct SSSR count 205: ok 13914 # ring membership passed 205: ok 13915 # correct SSSR count 205: ok 13916 # ring membership passed 205: ok 13917 # correct SSSR count 205: ok 13918 # ring membership passed 205: ok 13919 # correct SSSR count 205: ok 13920 # ring membership passed 205: ok 13921 # correct SSSR count 205: ok 13922 # ring membership passed 205: ok 13923 # correct SSSR count 205: ok 13924 # ring membership passed 205: ok 13925 # correct SSSR count 205: ok 13926 # ring membership passed 205: ok 13927 # correct SSSR count 205: ok 13928 # ring membership passed 205: ok 13929 # correct SSSR count 205: ok 13930 # ring membership passed 205: ok 13931 # correct SSSR count 205: ok 13932 # ring membership passed 205: ok 13933 # correct SSSR count 205: ok 13934 # ring membership passed 205: ok 13935 # correct SSSR count 205: ok 13936 # ring membership passed 205: ok 13937 # correct ring bond data 205: ok 13938 # correct ring bond data 205: ok 13939 # correct ring bond data 205: ok 13940 # correct ring bond data 205: ok 13941 # correct ring bond data 205: ok 13942 # correct ring bond data 205: ok 13943 # correct ring bond data 205: ok 13944 # correct ring bond data 205: ok 13945 # correct ring bond data 205: ok 13946 # correct ring bond data 205: ok 13947 # correct ring bond data 205: ok 13948 # correct ring bond data 205: ok 13949 # correct ring bond data 205: ok 13950 # correct ring bond data 205: ok 13951 # correct ring bond data 205: ok 13952 # SSSR size matches reference 205: ok 13953 # correct SSSR count 205: ok 13954 # ring membership passed 205: ok 13955 # correct SSSR count 205: ok 13956 # ring membership passed 205: ok 13957 # correct SSSR count 205: ok 13958 # ring membership passed 205: ok 13959 # correct SSSR count 205: ok 13960 # ring membership passed 205: ok 13961 # correct SSSR count 205: ok 13962 # ring membership passed 205: ok 13963 # correct SSSR count 205: ok 13964 # ring membership passed 205: ok 13965 # correct SSSR count 205: ok 13966 # ring membership passed 205: ok 13967 # correct SSSR count 205: ok 13968 # ring membership passed 205: ok 13969 # correct SSSR count 205: ok 13970 # ring membership passed 205: ok 13971 # correct SSSR count 205: ok 13972 # ring membership passed 205: ok 13973 # correct SSSR count 205: ok 13974 # ring membership passed 205: ok 13975 # correct SSSR count 205: ok 13976 # ring membership passed 205: ok 13977 # correct SSSR count 205: ok 13978 # ring membership passed 205: ok 13979 # correct SSSR count 205: ok 13980 # ring membership passed 205: ok 13981 # correct ring bond data 205: ok 13982 # correct ring bond data 205: ok 13983 # correct ring bond data 205: ok 13984 # correct ring bond data 205: ok 13985 # correct ring bond data 205: ok 13986 # correct ring bond data 205: ok 13987 # correct ring bond data 205: ok 13988 # correct ring bond data 205: ok 13989 # correct ring bond data 205: ok 13990 # correct ring bond data 205: ok 13991 # correct ring bond data 205: ok 13992 # SSSR size matches reference 205: ok 13993 # correct SSSR count 205: ok 13994 # ring membership passed 205: ok 13995 # correct SSSR count 205: ok 13996 # ring membership passed 205: ok 13997 # correct SSSR count 205: ok 13998 # ring membership passed 205: ok 13999 # correct SSSR count 205: ok 14000 # ring membership passed 205: ok 14001 # correct SSSR count 205: ok 14002 # ring membership passed 205: ok 14003 # correct SSSR count 205: ok 14004 # ring membership passed 205: ok 14005 # correct SSSR count 205: ok 14006 # ring membership passed 205: ok 14007 # correct SSSR count 205: ok 14008 # ring membership passed 205: ok 14009 # correct SSSR count 205: ok 14010 # ring membership passed 205: ok 14011 # correct SSSR count 205: ok 14012 # ring membership passed 205: ok 14013 # correct SSSR count 205: ok 14014 # ring membership passed 205: ok 14015 # correct ring bond data 205: ok 14016 # correct ring bond data 205: ok 14017 # correct ring bond data 205: ok 14018 # correct ring bond data 205: ok 14019 # correct ring bond data 205: ok 14020 # correct ring bond data 205: ok 14021 # correct ring bond data 205: ok 14022 # correct ring bond data 205: ok 14023 # correct ring bond data 205: ok 14024 # correct ring bond data 205: ok 14025 # correct ring bond data 205: ok 14026 # correct ring bond data 205: ok 14027 # correct ring bond data 205: ok 14028 # correct ring bond data 205: ok 14029 # correct ring bond data 205: ok 14030 # correct ring bond data 205: ok 14031 # correct ring bond data 205: ok 14032 # correct ring bond data 205: ok 14033 # correct ring bond data 205: ok 14034 # correct ring bond data 205: ok 14035 # correct ring bond data 205: ok 14036 # correct ring bond data 205: ok 14037 # SSSR size matches reference 205: ok 14038 # correct SSSR count 205: ok 14039 # ring membership passed 205: ok 14040 # correct SSSR count 205: ok 14041 # ring membership passed 205: ok 14042 # correct SSSR count 205: ok 14043 # ring membership passed 205: ok 14044 # correct SSSR count 205: ok 14045 # ring membership passed 205: ok 14046 # correct SSSR count 205: ok 14047 # ring membership passed 205: ok 14048 # correct SSSR count 205: ok 14049 # ring membership passed 205: ok 14050 # correct SSSR count 205: ok 14051 # ring membership passed 205: ok 14052 # correct SSSR count 205: ok 14053 # ring membership passed 205: ok 14054 # correct SSSR count 205: ok 14055 # ring membership passed 205: ok 14056 # correct SSSR count 205: ok 14057 # ring membership passed 205: ok 14058 # correct SSSR count 205: ok 14059 # ring membership passed 205: ok 14060 # correct SSSR count 205: ok 14061 # ring membership passed 205: ok 14062 # correct SSSR count 205: ok 14063 # ring membership passed 205: ok 14064 # correct SSSR count 205: ok 14065 # ring membership passed 205: ok 14066 # correct SSSR count 205: ok 14067 # ring membership passed 205: ok 14068 # correct SSSR count 205: ok 14069 # ring membership passed 205: ok 14070 # correct SSSR count 205: ok 14071 # ring membership passed 205: ok 14072 # correct SSSR count 205: ok 14073 # ring membership passed 205: ok 14074 # correct SSSR count 205: ok 14075 # ring membership passed 205: ok 14076 # correct ring bond data 205: ok 14077 # correct ring bond data 205: ok 14078 # correct ring bond data 205: ok 14079 # correct ring bond data 205: ok 14080 # correct ring bond data 205: ok 14081 # correct ring bond data 205: ok 14082 # correct ring bond data 205: ok 14083 # correct ring bond data 205: ok 14084 # correct ring bond data 205: ok 14085 # correct ring bond data 205: ok 14086 # correct ring bond data 205: ok 14087 # correct ring bond data 205: ok 14088 # correct ring bond data 205: ok 14089 # correct ring bond data 205: ok 14090 # correct ring bond data 205: ok 14091 # correct ring bond data 205: ok 14092 # correct ring bond data 205: ok 14093 # correct ring bond data 205: ok 14094 # correct ring bond data 205: ok 14095 # correct ring bond data 205: ok 14096 # correct ring bond data 205: ok 14097 # correct ring bond data 205: ok 14098 # correct ring bond data 205: ok 14099 # correct ring bond data 205: ok 14100 # correct ring bond data 205: ok 14101 # correct ring bond data 205: ok 14102 # correct ring bond data 205: ok 14103 # correct ring bond data 205: ok 14104 # correct ring bond data 205: ok 14105 # correct ring bond data 205: ok 14106 # correct ring bond data 205: ok 14107 # SSSR size matches reference 205: ok 14108 # correct SSSR count 205: ok 14109 # ring membership passed 205: ok 14110 # correct SSSR count 205: ok 14111 # ring membership passed 205: ok 14112 # correct SSSR count 205: ok 14113 # ring membership passed 205: ok 14114 # correct SSSR count 205: ok 14115 # ring membership passed 205: ok 14116 # correct SSSR count 205: ok 14117 # ring membership passed 205: ok 14118 # correct SSSR count 205: ok 14119 # ring membership passed 205: ok 14120 # correct SSSR count 205: ok 14121 # ring membership passed 205: ok 14122 # correct SSSR count 205: ok 14123 # ring membership passed 205: ok 14124 # correct SSSR count 205: ok 14125 # ring membership passed 205: ok 14126 # correct SSSR count 205: ok 14127 # ring membership passed 205: ok 14128 # correct SSSR count 205: ok 14129 # ring membership passed 205: ok 14130 # correct SSSR count 205: ok 14131 # ring membership passed 205: ok 14132 # correct SSSR count 205: ok 14133 # ring membership passed 205: ok 14134 # correct SSSR count 205: ok 14135 # ring membership passed 205: ok 14136 # correct SSSR count 205: ok 14137 # ring membership passed 205: ok 14138 # correct SSSR count 205: ok 14139 # ring membership passed 205: ok 14140 # correct SSSR count 205: ok 14141 # ring membership passed 205: ok 14142 # correct SSSR count 205: ok 14143 # ring membership passed 205: ok 14144 # correct SSSR count 205: ok 14145 # ring membership passed 205: ok 14146 # correct SSSR count 205: ok 14147 # ring membership passed 205: ok 14148 # correct SSSR count 205: ok 14149 # ring membership passed 205: ok 14150 # correct SSSR count 205: ok 14151 # ring membership passed 205: ok 14152 # correct SSSR count 205: ok 14153 # ring membership passed 205: ok 14154 # correct SSSR count 205: ok 14155 # ring membership passed 205: ok 14156 # correct SSSR count 205: ok 14157 # ring membership passed 205: ok 14158 # correct SSSR count 205: ok 14159 # ring membership passed 205: ok 14160 # correct SSSR count 205: ok 14161 # ring membership passed 205: ok 14162 # correct SSSR count 205: ok 14163 # ring membership passed 205: ok 14164 # correct ring bond data 205: ok 14165 # correct ring bond data 205: ok 14166 # correct ring bond data 205: ok 14167 # correct ring bond data 205: ok 14168 # correct ring bond data 205: ok 14169 # correct ring bond data 205: ok 14170 # correct ring bond data 205: ok 14171 # correct ring bond data 205: ok 14172 # correct ring bond data 205: ok 14173 # correct ring bond data 205: ok 14174 # correct ring bond data 205: ok 14175 # correct ring bond data 205: ok 14176 # correct ring bond data 205: ok 14177 # correct ring bond data 205: ok 14178 # correct ring bond data 205: ok 14179 # correct ring bond data 205: ok 14180 # correct ring bond data 205: ok 14181 # correct ring bond data 205: ok 14182 # correct ring bond data 205: ok 14183 # correct ring bond data 205: ok 14184 # correct ring bond data 205: ok 14185 # correct ring bond data 205: ok 14186 # correct ring bond data 205: ok 14187 # SSSR size matches reference 205: ok 14188 # correct SSSR count 205: ok 14189 # ring membership passed 205: ok 14190 # correct SSSR count 205: ok 14191 # ring membership passed 205: ok 14192 # correct SSSR count 205: ok 14193 # ring membership passed 205: ok 14194 # correct SSSR count 205: ok 14195 # ring membership passed 205: ok 14196 # correct SSSR count 205: ok 14197 # ring membership passed 205: ok 14198 # correct SSSR count 205: ok 14199 # ring membership passed 205: ok 14200 # correct SSSR count 205: ok 14201 # ring membership passed 205: ok 14202 # correct SSSR count 205: ok 14203 # ring membership passed 205: ok 14204 # correct SSSR count 205: ok 14205 # ring membership passed 205: ok 14206 # correct SSSR count 205: ok 14207 # ring membership passed 205: ok 14208 # correct SSSR count 205: ok 14209 # ring membership passed 205: ok 14210 # correct SSSR count 205: ok 14211 # ring membership passed 205: ok 14212 # correct SSSR count 205: ok 14213 # ring membership passed 205: ok 14214 # correct SSSR count 205: ok 14215 # ring membership passed 205: ok 14216 # correct SSSR count 205: ok 14217 # ring membership passed 205: ok 14218 # correct SSSR count 205: ok 14219 # ring membership passed 205: ok 14220 # correct SSSR count 205: ok 14221 # ring membership passed 205: ok 14222 # correct SSSR count 205: ok 14223 # ring membership passed 205: ok 14224 # correct SSSR count 205: ok 14225 # ring membership passed 205: ok 14226 # correct SSSR count 205: ok 14227 # ring membership passed 205: ok 14228 # correct SSSR count 205: ok 14229 # ring membership passed 205: ok 14230 # correct SSSR count 205: ok 14231 # ring membership passed 205: ok 14232 # correct ring bond data 205: ok 14233 # correct ring bond data 205: ok 14234 # correct ring bond data 205: ok 14235 # correct ring bond data 205: ok 14236 # correct ring bond data 205: ok 14237 # correct ring bond data 205: ok 14238 # correct ring bond data 205: ok 14239 # correct ring bond data 205: ok 14240 # correct ring bond data 205: ok 14241 # correct ring bond data 205: ok 14242 # correct ring bond data 205: ok 14243 # correct ring bond data 205: ok 14244 # correct ring bond data 205: ok 14245 # correct ring bond data 205: ok 14246 # correct ring bond data 205: ok 14247 # correct ring bond data 205: ok 14248 # SSSR size matches reference 205: ok 14249 # correct SSSR count 205: ok 14250 # ring membership passed 205: ok 14251 # correct SSSR count 205: ok 14252 # ring membership passed 205: ok 14253 # correct SSSR count 205: ok 14254 # ring membership passed 205: ok 14255 # correct SSSR count 205: ok 14256 # ring membership passed 205: ok 14257 # correct SSSR count 205: ok 14258 # ring membership passed 205: ok 14259 # correct SSSR count 205: ok 14260 # ring membership passed 205: ok 14261 # correct SSSR count 205: ok 14262 # ring membership passed 205: ok 14263 # correct SSSR count 205: ok 14264 # ring membership passed 205: ok 14265 # correct SSSR count 205: ok 14266 # ring membership passed 205: ok 14267 # correct SSSR count 205: ok 14268 # ring membership passed 205: ok 14269 # correct SSSR count 205: ok 14270 # ring membership passed 205: ok 14271 # correct SSSR count 205: ok 14272 # ring membership passed 205: ok 14273 # correct SSSR count 205: ok 14274 # ring membership passed 205: ok 14275 # correct SSSR count 205: ok 14276 # ring membership passed 205: ok 14277 # correct SSSR count 205: ok 14278 # ring membership passed 205: ok 14279 # correct ring bond data 205: ok 14280 # correct ring bond data 205: ok 14281 # correct ring bond data 205: ok 14282 # correct ring bond data 205: ok 14283 # correct ring bond data 205: ok 14284 # correct ring bond data 205: ok 14285 # correct ring bond data 205: ok 14286 # correct ring bond data 205: ok 14287 # correct ring bond data 205: ok 14288 # correct ring bond data 205: ok 14289 # correct ring bond data 205: ok 14290 # correct ring bond data 205: ok 14291 # correct ring bond data 205: ok 14292 # correct ring bond data 205: ok 14293 # correct ring bond data 205: ok 14294 # correct ring bond data 205: ok 14295 # correct ring bond data 205: ok 14296 # correct ring bond data 205: ok 14297 # correct ring bond data 205: ok 14298 # correct ring bond data 205: ok 14299 # correct ring bond data 205: ok 14300 # correct ring bond data 205: ok 14301 # correct ring bond data 205: ok 14302 # correct ring bond data 205: ok 14303 # correct ring bond data 205: ok 14304 # correct ring bond data 205: ok 14305 # correct ring bond data 205: ok 14306 # correct ring bond data 205: ok 14307 # correct ring bond data 205: ok 14308 # correct ring bond data 205: ok 14309 # correct ring bond data 205: ok 14310 # correct ring bond data 205: ok 14311 # correct ring bond data 205: ok 14312 # correct ring bond data 205: ok 14313 # correct ring bond data 205: ok 14314 # correct ring bond data 205: ok 14315 # correct ring bond data 205: ok 14316 # correct ring bond data 205: ok 14317 # correct ring bond data 205: ok 14318 # correct ring bond data 205: ok 14319 # correct ring bond data 205: ok 14320 # correct ring bond data 205: ok 14321 # correct ring bond data 205: ok 14322 # correct ring bond data 205: ok 14323 # correct ring bond data 205: ok 14324 # correct ring bond data 205: ok 14325 # correct ring bond data 205: ok 14326 # SSSR size matches reference 205: ok 14327 # correct SSSR count 205: ok 14328 # ring membership passed 205: ok 14329 # correct SSSR count 205: ok 14330 # ring membership passed 205: ok 14331 # correct SSSR count 205: ok 14332 # ring membership passed 205: ok 14333 # correct SSSR count 205: ok 14334 # ring membership passed 205: ok 14335 # correct SSSR count 205: ok 14336 # ring membership passed 205: ok 14337 # correct SSSR count 205: ok 14338 # ring membership passed 205: ok 14339 # correct SSSR count 205: ok 14340 # ring membership passed 205: ok 14341 # correct SSSR count 205: ok 14342 # ring membership passed 205: ok 14343 # correct SSSR count 205: ok 14344 # ring membership passed 205: ok 14345 # correct SSSR count 205: ok 14346 # ring membership passed 205: ok 14347 # correct SSSR count 205: ok 14348 # ring membership passed 205: ok 14349 # correct SSSR count 205: ok 14350 # ring membership passed 205: ok 14351 # correct SSSR count 205: ok 14352 # ring membership passed 205: ok 14353 # correct SSSR count 205: ok 14354 # ring membership passed 205: ok 14355 # correct SSSR count 205: ok 14356 # ring membership passed 205: ok 14357 # correct SSSR count 205: ok 14358 # ring membership passed 205: ok 14359 # correct SSSR count 205: ok 14360 # ring membership passed 205: ok 14361 # correct SSSR count 205: ok 14362 # ring membership passed 205: ok 14363 # correct SSSR count 205: ok 14364 # ring membership passed 205: ok 14365 # correct SSSR count 205: ok 14366 # ring membership passed 205: ok 14367 # correct SSSR count 205: ok 14368 # ring membership passed 205: ok 14369 # correct SSSR count 205: ok 14370 # ring membership passed 205: ok 14371 # correct SSSR count 205: ok 14372 # ring membership passed 205: ok 14373 # correct SSSR count 205: ok 14374 # ring membership passed 205: ok 14375 # correct SSSR count 205: ok 14376 # ring membership passed 205: ok 14377 # correct SSSR count 205: ok 14378 # ring membership passed 205: ok 14379 # correct SSSR count 205: ok 14380 # ring membership passed 205: ok 14381 # correct SSSR count 205: ok 14382 # ring membership passed 205: ok 14383 # correct SSSR count 205: ok 14384 # ring membership passed 205: ok 14385 # correct SSSR count 205: ok 14386 # ring membership passed 205: ok 14387 # correct SSSR count 205: ok 14388 # ring membership passed 205: ok 14389 # correct SSSR count 205: ok 14390 # ring membership passed 205: ok 14391 # correct SSSR count 205: ok 14392 # ring membership passed 205: ok 14393 # correct SSSR count 205: ok 14394 # ring membership passed 205: ok 14395 # correct SSSR count 205: ok 14396 # ring membership passed 205: ok 14397 # correct SSSR count 205: ok 14398 # ring membership passed 205: ok 14399 # correct SSSR count 205: ok 14400 # ring membership passed 205: ok 14401 # correct SSSR count 205: ok 14402 # ring membership passed 205: ok 14403 # correct SSSR count 205: ok 14404 # ring membership passed 205: ok 14405 # correct SSSR count 205: ok 14406 # ring membership passed 205: ok 14407 # correct SSSR count 205: ok 14408 # ring membership passed 205: ok 14409 # correct SSSR count 205: ok 14410 # ring membership passed 205: ok 14411 # correct SSSR count 205: ok 14412 # ring membership passed 205: ok 14413 # correct SSSR count 205: ok 14414 # ring membership passed 205: ok 14415 # correct SSSR count 205: ok 14416 # ring membership passed 205: ok 14417 # correct ring bond data 205: ok 14418 # correct ring bond data 205: ok 14419 # correct ring bond data 205: ok 14420 # correct ring bond data 205: ok 14421 # correct ring bond data 205: ok 14422 # correct ring bond data 205: ok 14423 # correct ring bond data 205: ok 14424 # correct ring bond data 205: ok 14425 # correct ring bond data 205: ok 14426 # correct ring bond data 205: ok 14427 # correct ring bond data 205: ok 14428 # correct ring bond data 205: ok 14429 # correct ring bond data 205: ok 14430 # correct ring bond data 205: ok 14431 # correct ring bond data 205: ok 14432 # correct ring bond data 205: ok 14433 # correct ring bond data 205: ok 14434 # correct ring bond data 205: ok 14435 # correct ring bond data 205: ok 14436 # correct ring bond data 205: ok 14437 # correct ring bond data 205: ok 14438 # correct ring bond data 205: ok 14439 # correct ring bond data 205: ok 14440 # correct ring bond data 205: ok 14441 # correct ring bond data 205: ok 14442 # correct ring bond data 205: ok 14443 # correct ring bond data 205: ok 14444 # correct ring bond data 205: ok 14445 # correct ring bond data 205: ok 14446 # correct ring bond data 205: ok 14447 # correct ring bond data 205: ok 14448 # correct ring bond data 205: ok 14449 # correct ring bond data 205: ok 14450 # correct ring bond data 205: ok 14451 # correct ring bond data 205: ok 14452 # correct ring bond data 205: ok 14453 # correct ring bond data 205: ok 14454 # SSSR size matches reference 205: ok 14455 # correct SSSR count 205: ok 14456 # ring membership passed 205: ok 14457 # correct SSSR count 205: ok 14458 # ring membership passed 205: ok 14459 # correct SSSR count 205: ok 14460 # ring membership passed 205: ok 14461 # correct SSSR count 205: ok 14462 # ring membership passed 205: ok 14463 # correct SSSR count 205: ok 14464 # ring membership passed 205: ok 14465 # correct SSSR count 205: ok 14466 # ring membership passed 205: ok 14467 # correct SSSR count 205: ok 14468 # ring membership passed 205: ok 14469 # correct SSSR count 205: ok 14470 # ring membership passed 205: ok 14471 # correct SSSR count 205: ok 14472 # ring membership passed 205: ok 14473 # correct SSSR count 205: ok 14474 # ring membership passed 205: ok 14475 # correct SSSR count 205: ok 14476 # ring membership passed 205: ok 14477 # correct SSSR count 205: ok 14478 # ring membership passed 205: ok 14479 # correct SSSR count 205: ok 14480 # ring membership passed 205: ok 14481 # correct SSSR count 205: ok 14482 # ring membership passed 205: ok 14483 # correct SSSR count 205: ok 14484 # ring membership passed 205: ok 14485 # correct SSSR count 205: ok 14486 # ring membership passed 205: ok 14487 # correct SSSR count 205: ok 14488 # ring membership passed 205: ok 14489 # correct SSSR count 205: ok 14490 # ring membership passed 205: ok 14491 # correct SSSR count 205: ok 14492 # ring membership passed 205: ok 14493 # correct SSSR count 205: ok 14494 # ring membership passed 205: ok 14495 # correct SSSR count 205: ok 14496 # ring membership passed 205: ok 14497 # correct SSSR count 205: ok 14498 # ring membership passed 205: ok 14499 # correct SSSR count 205: ok 14500 # ring membership passed 205: ok 14501 # correct SSSR count 205: ok 14502 # ring membership passed 205: ok 14503 # correct SSSR count 205: ok 14504 # ring membership passed 205: ok 14505 # correct SSSR count 205: ok 14506 # ring membership passed 205: ok 14507 # correct SSSR count 205: ok 14508 # ring membership passed 205: ok 14509 # correct SSSR count 205: ok 14510 # ring membership passed 205: ok 14511 # correct SSSR count 205: ok 14512 # ring membership passed 205: ok 14513 # correct SSSR count 205: ok 14514 # ring membership passed 205: ok 14515 # correct SSSR count 205: ok 14516 # ring membership passed 205: ok 14517 # correct SSSR count 205: ok 14518 # ring membership passed 205: ok 14519 # correct SSSR count 205: ok 14520 # ring membership passed 205: ok 14521 # correct ring bond data 205: ok 14522 # correct ring bond data 205: ok 14523 # correct ring bond data 205: ok 14524 # correct ring bond data 205: ok 14525 # correct ring bond data 205: ok 14526 # correct ring bond data 205: ok 14527 # correct ring bond data 205: ok 14528 # correct ring bond data 205: ok 14529 # correct ring bond data 205: ok 14530 # correct ring bond data 205: ok 14531 # correct ring bond data 205: ok 14532 # correct ring bond data 205: ok 14533 # correct ring bond data 205: ok 14534 # correct ring bond data 205: ok 14535 # correct ring bond data 205: ok 14536 # correct ring bond data 205: ok 14537 # correct ring bond data 205: ok 14538 # correct ring bond data 205: ok 14539 # correct ring bond data 205: ok 14540 # correct ring bond data 205: ok 14541 # correct ring bond data 205: ok 14542 # correct ring bond data 205: ok 14543 # correct ring bond data 205: ok 14544 # correct ring bond data 205: ok 14545 # correct ring bond data 205: ok 14546 # correct ring bond data 205: ok 14547 # SSSR size matches reference 205: ok 14548 # correct SSSR count 205: ok 14549 # ring membership passed 205: ok 14550 # correct SSSR count 205: ok 14551 # ring membership passed 205: ok 14552 # correct SSSR count 205: ok 14553 # ring membership passed 205: ok 14554 # correct SSSR count 205: ok 14555 # ring membership passed 205: ok 14556 # correct SSSR count 205: ok 14557 # ring membership passed 205: ok 14558 # correct SSSR count 205: ok 14559 # ring membership passed 205: ok 14560 # correct SSSR count 205: ok 14561 # ring membership passed 205: ok 14562 # correct SSSR count 205: ok 14563 # ring membership passed 205: ok 14564 # correct SSSR count 205: ok 14565 # ring membership passed 205: ok 14566 # correct SSSR count 205: ok 14567 # ring membership passed 205: ok 14568 # correct SSSR count 205: ok 14569 # ring membership passed 205: ok 14570 # correct SSSR count 205: ok 14571 # ring membership passed 205: ok 14572 # correct SSSR count 205: ok 14573 # ring membership passed 205: ok 14574 # correct SSSR count 205: ok 14575 # ring membership passed 205: ok 14576 # correct SSSR count 205: ok 14577 # ring membership passed 205: ok 14578 # correct SSSR count 205: ok 14579 # ring membership passed 205: ok 14580 # correct SSSR count 205: ok 14581 # ring membership passed 205: ok 14582 # correct SSSR count 205: ok 14583 # ring membership passed 205: ok 14584 # correct SSSR count 205: ok 14585 # ring membership passed 205: ok 14586 # correct SSSR count 205: ok 14587 # ring membership passed 205: ok 14588 # correct SSSR count 205: ok 14589 # ring membership passed 205: ok 14590 # correct SSSR count 205: ok 14591 # ring membership passed 205: ok 14592 # correct SSSR count 205: ok 14593 # ring membership passed 205: ok 14594 # correct SSSR count 205: ok 14595 # ring membership passed 205: ok 14596 # correct SSSR count 205: ok 14597 # ring membership passed 205: ok 14598 # correct SSSR count 205: ok 14599 # ring membership passed 205: ok 14600 # correct ring bond data 205: ok 14601 # correct ring bond data 205: ok 14602 # correct ring bond data 205: ok 14603 # correct ring bond data 205: ok 14604 # correct ring bond data 205: ok 14605 # correct ring bond data 205: ok 14606 # correct ring bond data 205: ok 14607 # correct ring bond data 205: ok 14608 # correct ring bond data 205: ok 14609 # correct ring bond data 205: ok 14610 # correct ring bond data 205: ok 14611 # correct ring bond data 205: ok 14612 # correct ring bond data 205: ok 14613 # correct ring bond data 205: ok 14614 # correct ring bond data 205: ok 14615 # correct ring bond data 205: ok 14616 # correct ring bond data 205: ok 14617 # correct ring bond data 205: ok 14618 # correct ring bond data 205: ok 14619 # correct ring bond data 205: ok 14620 # correct ring bond data 205: ok 14621 # correct ring bond data 205: ok 14622 # correct ring bond data 205: ok 14623 # correct ring bond data 205: ok 14624 # correct ring bond data 205: ok 14625 # correct ring bond data 205: ok 14626 # correct ring bond data 205: ok 14627 # correct ring bond data 205: ok 14628 # correct ring bond data 205: ok 14629 # correct ring bond data 205: ok 14630 # correct ring bond data 205: ok 14631 # correct ring bond data 205: ok 14632 # correct ring bond data 205: ok 14633 # correct ring bond data 205: ok 14634 # correct ring bond data 205: ok 14635 # correct ring bond data 205: ok 14636 # correct ring bond data 205: ok 14637 # correct ring bond data 205: ok 14638 # correct ring bond data 205: ok 14639 # correct ring bond data 205: ok 14640 # correct ring bond data 205: ok 14641 # correct ring bond data 205: ok 14642 # SSSR size matches reference 205: ok 14643 # correct SSSR count 205: ok 14644 # ring membership passed 205: ok 14645 # correct SSSR count 205: ok 14646 # ring membership passed 205: ok 14647 # correct SSSR count 205: ok 14648 # ring membership passed 205: ok 14649 # correct SSSR count 205: ok 14650 # ring membership passed 205: ok 14651 # correct SSSR count 205: ok 14652 # ring membership passed 205: ok 14653 # correct SSSR count 205: ok 14654 # ring membership passed 205: ok 14655 # correct SSSR count 205: ok 14656 # ring membership passed 205: ok 14657 # correct SSSR count 205: ok 14658 # ring membership passed 205: ok 14659 # correct SSSR count 205: ok 14660 # ring membership passed 205: ok 14661 # correct SSSR count 205: ok 14662 # ring membership passed 205: ok 14663 # correct SSSR count 205: ok 14664 # ring membership passed 205: ok 14665 # correct SSSR count 205: ok 14666 # ring membership passed 205: ok 14667 # correct SSSR count 205: ok 14668 # ring membership passed 205: ok 14669 # correct SSSR count 205: ok 14670 # ring membership passed 205: ok 14671 # correct SSSR count 205: ok 14672 # ring membership passed 205: ok 14673 # correct SSSR count 205: ok 14674 # ring membership passed 205: ok 14675 # correct SSSR count 205: ok 14676 # ring membership passed 205: ok 14677 # correct SSSR count 205: ok 14678 # ring membership passed 205: ok 14679 # correct SSSR count 205: ok 14680 # ring membership passed 205: ok 14681 # correct SSSR count 205: ok 14682 # ring membership passed 205: ok 14683 # correct SSSR count 205: ok 14684 # ring membership passed 205: ok 14685 # correct SSSR count 205: ok 14686 # ring membership passed 205: ok 14687 # correct SSSR count 205: ok 14688 # ring membership passed 205: ok 14689 # correct SSSR count 205: ok 14690 # ring membership passed 205: ok 14691 # correct SSSR count 205: ok 14692 # ring membership passed 205: ok 14693 # correct SSSR count 205: ok 14694 # ring membership passed 205: ok 14695 # correct SSSR count 205: ok 14696 # ring membership passed 205: ok 14697 # correct SSSR count 205: ok 14698 # ring membership passed 205: ok 14699 # correct SSSR count 205: ok 14700 # ring membership passed 205: ok 14701 # correct SSSR count 205: ok 14702 # ring membership passed 205: ok 14703 # correct SSSR count 205: ok 14704 # ring membership passed 205: ok 14705 # correct SSSR count 205: ok 14706 # ring membership passed 205: ok 14707 # correct SSSR count 205: ok 14708 # ring membership passed 205: ok 14709 # correct SSSR count 205: ok 14710 # ring membership passed 205: ok 14711 # correct SSSR count 205: ok 14712 # ring membership passed 205: ok 14713 # correct SSSR count 205: ok 14714 # ring membership passed 205: ok 14715 # correct SSSR count 205: ok 14716 # ring membership passed 205: ok 14717 # correct SSSR count 205: ok 14718 # ring membership passed 205: ok 14719 # correct SSSR count 205: ok 14720 # ring membership passed 205: ok 14721 # correct SSSR count 205: ok 14722 # ring membership passed 205: ok 14723 # correct SSSR count 205: ok 14724 # ring membership passed 205: ok 14725 # correct ring bond data 205: ok 14726 # correct ring bond data 205: ok 14727 # correct ring bond data 205: ok 14728 # correct ring bond data 205: ok 14729 # correct ring bond data 205: ok 14730 # correct ring bond data 205: ok 14731 # correct ring bond data 205: ok 14732 # correct ring bond data 205: ok 14733 # correct ring bond data 205: ok 14734 # correct ring bond data 205: ok 14735 # correct ring bond data 205: ok 14736 # correct ring bond data 205: ok 14737 # correct ring bond data 205: ok 14738 # correct ring bond data 205: ok 14739 # correct ring bond data 205: ok 14740 # SSSR size matches reference 205: ok 14741 # correct SSSR count 205: ok 14742 # ring membership passed 205: ok 14743 # correct SSSR count 205: ok 14744 # ring membership passed 205: ok 14745 # correct SSSR count 205: ok 14746 # ring membership passed 205: ok 14747 # correct SSSR count 205: ok 14748 # ring membership passed 205: ok 14749 # correct SSSR count 205: ok 14750 # ring membership passed 205: ok 14751 # correct SSSR count 205: ok 14752 # ring membership passed 205: ok 14753 # correct SSSR count 205: ok 14754 # ring membership passed 205: ok 14755 # correct SSSR count 205: ok 14756 # ring membership passed 205: ok 14757 # correct SSSR count 205: ok 14758 # ring membership passed 205: ok 14759 # correct SSSR count 205: ok 14760 # ring membership passed 205: ok 14761 # correct SSSR count 205: ok 14762 # ring membership passed 205: ok 14763 # correct SSSR count 205: ok 14764 # ring membership passed 205: ok 14765 # correct SSSR count 205: ok 14766 # ring membership passed 205: ok 14767 # correct SSSR count 205: ok 14768 # ring membership passed 205: ok 14769 # correct ring bond data 205: ok 14770 # correct ring bond data 205: ok 14771 # correct ring bond data 205: ok 14772 # correct ring bond data 205: ok 14773 # correct ring bond data 205: ok 14774 # correct ring bond data 205: ok 14775 # correct ring bond data 205: ok 14776 # correct ring bond data 205: ok 14777 # correct ring bond data 205: ok 14778 # correct ring bond data 205: ok 14779 # correct ring bond data 205: ok 14780 # SSSR size matches reference 205: ok 14781 # correct SSSR count 205: ok 14782 # ring membership passed 205: ok 14783 # correct SSSR count 205: ok 14784 # ring membership passed 205: ok 14785 # correct SSSR count 205: ok 14786 # ring membership passed 205: ok 14787 # correct SSSR count 205: ok 14788 # ring membership passed 205: ok 14789 # correct SSSR count 205: ok 14790 # ring membership passed 205: ok 14791 # correct SSSR count 205: ok 14792 # ring membership passed 205: ok 14793 # correct SSSR count 205: ok 14794 # ring membership passed 205: ok 14795 # correct SSSR count 205: ok 14796 # ring membership passed 205: ok 14797 # correct SSSR count 205: ok 14798 # ring membership passed 205: ok 14799 # correct SSSR count 205: ok 14800 # ring membership passed 205: ok 14801 # correct SSSR count 205: ok 14802 # ring membership passed 205: ok 14803 # correct SSSR count 205: ok 14804 # ring membership passed 205: ok 14805 # correct ring bond data 205: ok 14806 # correct ring bond data 205: ok 14807 # correct ring bond data 205: ok 14808 # correct ring bond data 205: ok 14809 # correct ring bond data 205: ok 14810 # correct ring bond data 205: ok 14811 # correct ring bond data 205: ok 14812 # correct ring bond data 205: ok 14813 # SSSR size matches reference 205: ok 14814 # correct SSSR count 205: ok 14815 # ring membership passed 205: ok 14816 # correct SSSR count 205: ok 14817 # ring membership passed 205: ok 14818 # correct SSSR count 205: ok 14819 # ring membership passed 205: ok 14820 # correct SSSR count 205: ok 14821 # ring membership passed 205: ok 14822 # correct SSSR count 205: ok 14823 # ring membership passed 205: ok 14824 # correct SSSR count 205: ok 14825 # ring membership passed 205: ok 14826 # correct SSSR count 205: ok 14827 # ring membership passed 205: ok 14828 # correct SSSR count 205: ok 14829 # ring membership passed 205: ok 14830 # correct SSSR count 205: ok 14831 # ring membership passed 205: ok 14832 # correct SSSR count 205: ok 14833 # ring membership passed 205: ok 14834 # correct ring bond data 205: ok 14835 # correct ring bond data 205: ok 14836 # correct ring bond data 205: ok 14837 # correct ring bond data 205: ok 14838 # correct ring bond data 205: ok 14839 # correct ring bond data 205: ok 14840 # correct ring bond data 205: ok 14841 # correct ring bond data 205: ok 14842 # correct ring bond data 205: ok 14843 # correct ring bond data 205: ok 14844 # correct ring bond data 205: ok 14845 # correct ring bond data 205: ok 14846 # correct ring bond data 205: ok 14847 # correct ring bond data 205: ok 14848 # correct ring bond data 205: ok 14849 # SSSR size matches reference 205: ok 14850 # correct SSSR count 205: ok 14851 # ring membership passed 205: ok 14852 # correct SSSR count 205: ok 14853 # ring membership passed 205: ok 14854 # correct SSSR count 205: ok 14855 # ring membership passed 205: ok 14856 # correct SSSR count 205: ok 14857 # ring membership passed 205: ok 14858 # correct SSSR count 205: ok 14859 # ring membership passed 205: ok 14860 # correct SSSR count 205: ok 14861 # ring membership passed 205: ok 14862 # correct SSSR count 205: ok 14863 # ring membership passed 205: ok 14864 # correct SSSR count 205: ok 14865 # ring membership passed 205: ok 14866 # correct SSSR count 205: ok 14867 # ring membership passed 205: ok 14868 # correct SSSR count 205: ok 14869 # ring membership passed 205: ok 14870 # correct SSSR count 205: ok 14871 # ring membership passed 205: ok 14872 # correct SSSR count 205: ok 14873 # ring membership passed 205: ok 14874 # correct SSSR count 205: ok 14875 # ring membership passed 205: ok 14876 # correct SSSR count 205: ok 14877 # ring membership passed 205: ok 14878 # correct SSSR count 205: ok 14879 # ring membership passed 205: ok 14880 # correct SSSR count 205: ok 14881 # ring membership passed 205: ok 14882 # correct ring bond data 205: ok 14883 # correct ring bond data 205: ok 14884 # correct ring bond data 205: ok 14885 # correct ring bond data 205: ok 14886 # correct ring bond data 205: ok 14887 # correct ring bond data 205: ok 14888 # correct ring bond data 205: ok 14889 # correct ring bond data 205: ok 14890 # correct ring bond data 205: ok 14891 # correct ring bond data 205: ok 14892 # correct ring bond data 205: ok 14893 # SSSR size matches reference 205: ok 14894 # correct SSSR count 205: ok 14895 # ring membership passed 205: ok 14896 # correct SSSR count 205: ok 14897 # ring membership passed 205: ok 14898 # correct SSSR count 205: ok 14899 # ring membership passed 205: ok 14900 # correct SSSR count 205: ok 14901 # ring membership passed 205: ok 14902 # correct SSSR count 205: ok 14903 # ring membership passed 205: ok 14904 # correct SSSR count 205: ok 14905 # ring membership passed 205: ok 14906 # correct SSSR count 205: ok 14907 # ring membership passed 205: ok 14908 # correct SSSR count 205: ok 14909 # ring membership passed 205: ok 14910 # correct SSSR count 205: ok 14911 # ring membership passed 205: ok 14912 # correct SSSR count 205: ok 14913 # ring membership passed 205: ok 14914 # correct SSSR count 205: ok 14915 # ring membership passed 205: ok 14916 # correct SSSR count 205: ok 14917 # ring membership passed 205: ok 14918 # correct SSSR count 205: ok 14919 # ring membership passed 205: ok 14920 # correct ring bond data 205: ok 14921 # correct ring bond data 205: ok 14922 # correct ring bond data 205: ok 14923 # correct ring bond data 205: ok 14924 # correct ring bond data 205: ok 14925 # correct ring bond data 205: ok 14926 # SSSR size matches reference 205: ok 14927 # correct SSSR count 205: ok 14928 # ring membership passed 205: ok 14929 # correct SSSR count 205: ok 14930 # ring membership passed 205: ok 14931 # correct SSSR count 205: ok 14932 # ring membership passed 205: ok 14933 # correct SSSR count 205: ok 14934 # ring membership passed 205: ok 14935 # correct SSSR count 205: ok 14936 # ring membership passed 205: ok 14937 # correct SSSR count 205: ok 14938 # ring membership passed 205: ok 14939 # correct SSSR count 205: ok 14940 # ring membership passed 205: ok 14941 # correct SSSR count 205: ok 14942 # ring membership passed 205: ok 14943 # correct ring bond data 205: ok 14944 # correct ring bond data 205: ok 14945 # correct ring bond data 205: ok 14946 # correct ring bond data 205: ok 14947 # correct ring bond data 205: ok 14948 # correct ring bond data 205: ok 14949 # correct ring bond data 205: ok 14950 # correct ring bond data 205: ok 14951 # correct ring bond data 205: ok 14952 # correct ring bond data 205: ok 14953 # correct ring bond data 205: ok 14954 # correct ring bond data 205: ok 14955 # correct ring bond data 205: ok 14956 # SSSR size matches reference 205: ok 14957 # correct SSSR count 205: ok 14958 # ring membership passed 205: ok 14959 # correct SSSR count 205: ok 14960 # ring membership passed 205: ok 14961 # correct SSSR count 205: ok 14962 # ring membership passed 205: ok 14963 # correct SSSR count 205: ok 14964 # ring membership passed 205: ok 14965 # correct SSSR count 205: ok 14966 # ring membership passed 205: ok 14967 # correct SSSR count 205: ok 14968 # ring membership passed 205: ok 14969 # correct SSSR count 205: ok 14970 # ring membership passed 205: ok 14971 # correct SSSR count 205: ok 14972 # ring membership passed 205: ok 14973 # correct SSSR count 205: ok 14974 # ring membership passed 205: ok 14975 # correct SSSR count 205: ok 14976 # ring membership passed 205: ok 14977 # correct SSSR count 205: ok 14978 # ring membership passed 205: ok 14979 # correct SSSR count 205: ok 14980 # ring membership passed 205: ok 14981 # correct SSSR count 205: ok 14982 # ring membership passed 205: ok 14983 # correct ring bond data 205: ok 14984 # correct ring bond data 205: ok 14985 # correct ring bond data 205: ok 14986 # correct ring bond data 205: ok 14987 # correct ring bond data 205: ok 14988 # correct ring bond data 205: ok 14989 # SSSR size matches reference 205: ok 14990 # correct SSSR count 205: ok 14991 # ring membership passed 205: ok 14992 # correct SSSR count 205: ok 14993 # ring membership passed 205: ok 14994 # correct SSSR count 205: ok 14995 # ring membership passed 205: ok 14996 # correct SSSR count 205: ok 14997 # ring membership passed 205: ok 14998 # correct SSSR count 205: ok 14999 # ring membership passed 205: ok 15000 # correct SSSR count 205: ok 15001 # ring membership passed 205: ok 15002 # correct ring bond data 205: ok 15003 # correct ring bond data 205: ok 15004 # correct ring bond data 205: ok 15005 # correct ring bond data 205: ok 15006 # correct ring bond data 205: ok 15007 # correct ring bond data 205: ok 15008 # SSSR size matches reference 205: ok 15009 # correct SSSR count 205: ok 15010 # ring membership passed 205: ok 15011 # correct SSSR count 205: ok 15012 # ring membership passed 205: ok 15013 # correct SSSR count 205: ok 15014 # ring membership passed 205: ok 15015 # correct SSSR count 205: ok 15016 # ring membership passed 205: ok 15017 # correct SSSR count 205: ok 15018 # ring membership passed 205: ok 15019 # correct SSSR count 205: ok 15020 # ring membership passed 205: ok 15021 # correct ring bond data 205: ok 15022 # correct ring bond data 205: ok 15023 # correct ring bond data 205: ok 15024 # correct ring bond data 205: ok 15025 # correct ring bond data 205: ok 15026 # SSSR size matches reference 205: ok 15027 # correct SSSR count 205: ok 15028 # ring membership passed 205: ok 15029 # correct SSSR count 205: ok 15030 # ring membership passed 205: ok 15031 # correct SSSR count 205: ok 15032 # ring membership passed 205: ok 15033 # correct SSSR count 205: ok 15034 # ring membership passed 205: ok 15035 # correct SSSR count 205: ok 15036 # ring membership passed 205: ok 15037 # correct ring bond data 205: ok 15038 # correct ring bond data 205: ok 15039 # correct ring bond data 205: ok 15040 # correct ring bond data 205: ok 15041 # correct ring bond data 205: ok 15042 # correct ring bond data 205: ok 15043 # correct ring bond data 205: ok 15044 # correct ring bond data 205: ok 15045 # correct ring bond data 205: ok 15046 # correct ring bond data 205: ok 15047 # correct ring bond data 205: ok 15048 # correct ring bond data 205: ok 15049 # correct ring bond data 205: ok 15050 # correct ring bond data 205: ok 15051 # correct ring bond data 205: ok 15052 # correct ring bond data 205: ok 15053 # correct ring bond data 205: ok 15054 # correct ring bond data 205: ok 15055 # correct ring bond data 205: ok 15056 # correct ring bond data 205: ok 15057 # correct ring bond data 205: ok 15058 # SSSR size matches reference 205: ok 15059 # correct SSSR count 205: ok 15060 # ring membership passed 205: ok 15061 # correct SSSR count 205: ok 15062 # ring membership passed 205: ok 15063 # correct SSSR count 205: ok 15064 # ring membership passed 205: ok 15065 # correct SSSR count 205: ok 15066 # ring membership passed 205: ok 15067 # correct SSSR count 205: ok 15068 # ring membership passed 205: ok 15069 # correct SSSR count 205: ok 15070 # ring membership passed 205: ok 15071 # correct SSSR count 205: ok 15072 # ring membership passed 205: ok 15073 # correct SSSR count 205: ok 15074 # ring membership passed 205: ok 15075 # correct SSSR count 205: ok 15076 # ring membership passed 205: ok 15077 # correct SSSR count 205: ok 15078 # ring membership passed 205: ok 15079 # correct SSSR count 205: ok 15080 # ring membership passed 205: ok 15081 # correct SSSR count 205: ok 15082 # ring membership passed 205: ok 15083 # correct SSSR count 205: ok 15084 # ring membership passed 205: ok 15085 # correct SSSR count 205: ok 15086 # ring membership passed 205: ok 15087 # correct SSSR count 205: ok 15088 # ring membership passed 205: ok 15089 # correct SSSR count 205: ok 15090 # ring membership passed 205: ok 15091 # correct SSSR count 205: ok 15092 # ring membership passed 205: ok 15093 # correct SSSR count 205: ok 15094 # ring membership passed 205: ok 15095 # correct ring bond data 205: ok 15096 # correct ring bond data 205: ok 15097 # correct ring bond data 205: ok 15098 # correct ring bond data 205: ok 15099 # correct ring bond data 205: ok 15100 # correct ring bond data 205: ok 15101 # correct ring bond data 205: ok 15102 # correct ring bond data 205: ok 15103 # correct ring bond data 205: ok 15104 # correct ring bond data 205: ok 15105 # correct ring bond data 205: ok 15106 # correct ring bond data 205: ok 15107 # correct ring bond data 205: ok 15108 # correct ring bond data 205: ok 15109 # correct ring bond data 205: ok 15110 # correct ring bond data 205: ok 15111 # correct ring bond data 205: ok 15112 # correct ring bond data 205: ok 15113 # SSSR size matches reference 205: ok 15114 # correct SSSR count 205: ok 15115 # ring membership passed 205: ok 15116 # correct SSSR count 205: ok 15117 # ring membership passed 205: ok 15118 # correct SSSR count 205: ok 15119 # ring membership passed 205: ok 15120 # correct SSSR count 205: ok 15121 # ring membership passed 205: ok 15122 # correct SSSR count 205: ok 15123 # ring membership passed 205: ok 15124 # correct SSSR count 205: ok 15125 # ring membership passed 205: ok 15126 # correct SSSR count 205: ok 15127 # ring membership passed 205: ok 15128 # correct SSSR count 205: ok 15129 # ring membership passed 205: ok 15130 # correct SSSR count 205: ok 15131 # ring membership passed 205: ok 15132 # correct SSSR count 205: ok 15133 # ring membership passed 205: ok 15134 # correct SSSR count 205: ok 15135 # ring membership passed 205: ok 15136 # correct SSSR count 205: ok 15137 # ring membership passed 205: ok 15138 # correct SSSR count 205: ok 15139 # ring membership passed 205: ok 15140 # correct SSSR count 205: ok 15141 # ring membership passed 205: ok 15142 # correct SSSR count 205: ok 15143 # ring membership passed 205: ok 15144 # correct SSSR count 205: ok 15145 # ring membership passed 205: ok 15146 # correct ring bond data 205: ok 15147 # correct ring bond data 205: ok 15148 # correct ring bond data 205: ok 15149 # correct ring bond data 205: ok 15150 # correct ring bond data 205: ok 15151 # correct ring bond data 205: ok 15152 # correct ring bond data 205: ok 15153 # correct ring bond data 205: ok 15154 # correct ring bond data 205: ok 15155 # correct ring bond data 205: ok 15156 # correct ring bond data 205: ok 15157 # correct ring bond data 205: ok 15158 # correct ring bond data 205: ok 15159 # correct ring bond data 205: ok 15160 # correct ring bond data 205: ok 15161 # correct ring bond data 205: ok 15162 # correct ring bond data 205: ok 15163 # correct ring bond data 205: ok 15164 # correct ring bond data 205: ok 15165 # correct ring bond data 205: ok 15166 # correct ring bond data 205: ok 15167 # correct ring bond data 205: ok 15168 # SSSR size matches reference 205: ok 15169 # correct SSSR count 205: ok 15170 # ring membership passed 205: ok 15171 # correct SSSR count 205: ok 15172 # ring membership passed 205: ok 15173 # correct SSSR count 205: ok 15174 # ring membership passed 205: ok 15175 # correct SSSR count 205: ok 15176 # ring membership passed 205: ok 15177 # correct SSSR count 205: ok 15178 # ring membership passed 205: ok 15179 # correct SSSR count 205: ok 15180 # ring membership passed 205: ok 15181 # correct SSSR count 205: ok 15182 # ring membership passed 205: ok 15183 # correct SSSR count 205: ok 15184 # ring membership passed 205: ok 15185 # correct SSSR count 205: ok 15186 # ring membership passed 205: ok 15187 # correct SSSR count 205: ok 15188 # ring membership passed 205: ok 15189 # correct SSSR count 205: ok 15190 # ring membership passed 205: ok 15191 # correct SSSR count 205: ok 15192 # ring membership passed 205: ok 15193 # correct SSSR count 205: ok 15194 # ring membership passed 205: ok 15195 # correct SSSR count 205: ok 15196 # ring membership passed 205: ok 15197 # correct SSSR count 205: ok 15198 # ring membership passed 205: ok 15199 # correct SSSR count 205: ok 15200 # ring membership passed 205: ok 15201 # correct SSSR count 205: ok 15202 # ring membership passed 205: ok 15203 # correct SSSR count 205: ok 15204 # ring membership passed 205: ok 15205 # correct SSSR count 205: ok 15206 # ring membership passed 205: ok 15207 # correct ring bond data 205: ok 15208 # correct ring bond data 205: ok 15209 # correct ring bond data 205: ok 15210 # correct ring bond data 205: ok 15211 # correct ring bond data 205: ok 15212 # correct ring bond data 205: ok 15213 # correct ring bond data 205: ok 15214 # correct ring bond data 205: ok 15215 # correct ring bond data 205: ok 15216 # correct ring bond data 205: ok 15217 # correct ring bond data 205: ok 15218 # correct ring bond data 205: ok 15219 # correct ring bond data 205: ok 15220 # correct ring bond data 205: ok 15221 # correct ring bond data 205: ok 15222 # correct ring bond data 205: ok 15223 # correct ring bond data 205: ok 15224 # correct ring bond data 205: ok 15225 # correct ring bond data 205: ok 15226 # correct ring bond data 205: ok 15227 # correct ring bond data 205: ok 15228 # correct ring bond data 205: ok 15229 # SSSR size matches reference 205: ok 15230 # correct SSSR count 205: ok 15231 # ring membership passed 205: ok 15232 # correct SSSR count 205: ok 15233 # ring membership passed 205: ok 15234 # correct SSSR count 205: ok 15235 # ring membership passed 205: ok 15236 # correct SSSR count 205: ok 15237 # ring membership passed 205: ok 15238 # correct SSSR count 205: ok 15239 # ring membership passed 205: ok 15240 # correct SSSR count 205: ok 15241 # ring membership passed 205: ok 15242 # correct SSSR count 205: ok 15243 # ring membership passed 205: ok 15244 # correct SSSR count 205: ok 15245 # ring membership passed 205: ok 15246 # correct SSSR count 205: ok 15247 # ring membership passed 205: ok 15248 # correct SSSR count 205: ok 15249 # ring membership passed 205: ok 15250 # correct SSSR count 205: ok 15251 # ring membership passed 205: ok 15252 # correct SSSR count 205: ok 15253 # ring membership passed 205: ok 15254 # correct SSSR count 205: ok 15255 # ring membership passed 205: ok 15256 # correct SSSR count 205: ok 15257 # ring membership passed 205: ok 15258 # correct SSSR count 205: ok 15259 # ring membership passed 205: ok 15260 # correct SSSR count 205: ok 15261 # ring membership passed 205: ok 15262 # correct SSSR count 205: ok 15263 # ring membership passed 205: ok 15264 # correct SSSR count 205: ok 15265 # ring membership passed 205: ok 15266 # correct SSSR count 205: ok 15267 # ring membership passed 205: ok 15268 # correct ring bond data 205: ok 15269 # correct ring bond data 205: ok 15270 # correct ring bond data 205: ok 15271 # correct ring bond data 205: ok 15272 # correct ring bond data 205: ok 15273 # correct ring bond data 205: ok 15274 # correct ring bond data 205: ok 15275 # correct ring bond data 205: ok 15276 # correct ring bond data 205: ok 15277 # correct ring bond data 205: ok 15278 # correct ring bond data 205: ok 15279 # correct ring bond data 205: ok 15280 # correct ring bond data 205: ok 15281 # correct ring bond data 205: ok 15282 # correct ring bond data 205: ok 15283 # correct ring bond data 205: ok 15284 # correct ring bond data 205: ok 15285 # correct ring bond data 205: ok 15286 # correct ring bond data 205: ok 15287 # correct ring bond data 205: ok 15288 # correct ring bond data 205: ok 15289 # SSSR size matches reference 205: ok 15290 # correct SSSR count 205: ok 15291 # ring membership passed 205: ok 15292 # correct SSSR count 205: ok 15293 # ring membership passed 205: ok 15294 # correct SSSR count 205: ok 15295 # ring membership passed 205: ok 15296 # correct SSSR count 205: ok 15297 # ring membership passed 205: ok 15298 # correct SSSR count 205: ok 15299 # ring membership passed 205: ok 15300 # correct SSSR count 205: ok 15301 # ring membership passed 205: ok 15302 # correct SSSR count 205: ok 15303 # ring membership passed 205: ok 15304 # correct SSSR count 205: ok 15305 # ring membership passed 205: ok 15306 # correct SSSR count 205: ok 15307 # ring membership passed 205: ok 15308 # correct SSSR count 205: ok 15309 # ring membership passed 205: ok 15310 # correct SSSR count 205: ok 15311 # ring membership passed 205: ok 15312 # correct SSSR count 205: ok 15313 # ring membership passed 205: ok 15314 # correct SSSR count 205: ok 15315 # ring membership passed 205: ok 15316 # correct SSSR count 205: ok 15317 # ring membership passed 205: ok 15318 # correct SSSR count 205: ok 15319 # ring membership passed 205: ok 15320 # correct SSSR count 205: ok 15321 # ring membership passed 205: ok 15322 # correct SSSR count 205: ok 15323 # ring membership passed 205: ok 15324 # correct SSSR count 205: ok 15325 # ring membership passed 205: ok 15326 # correct ring bond data 205: ok 15327 # correct ring bond data 205: ok 15328 # correct ring bond data 205: ok 15329 # correct ring bond data 205: ok 15330 # correct ring bond data 205: ok 15331 # correct ring bond data 205: ok 15332 # correct ring bond data 205: ok 15333 # correct ring bond data 205: ok 15334 # correct ring bond data 205: ok 15335 # correct ring bond data 205: ok 15336 # correct ring bond data 205: ok 15337 # correct ring bond data 205: ok 15338 # correct ring bond data 205: ok 15339 # correct ring bond data 205: ok 15340 # correct ring bond data 205: ok 15341 # correct ring bond data 205: ok 15342 # correct ring bond data 205: ok 15343 # correct ring bond data 205: ok 15344 # SSSR size matches reference 205: ok 15345 # correct SSSR count 205: ok 15346 # ring membership passed 205: ok 15347 # correct SSSR count 205: ok 15348 # ring membership passed 205: ok 15349 # correct SSSR count 205: ok 15350 # ring membership passed 205: ok 15351 # correct SSSR count 205: ok 15352 # ring membership passed 205: ok 15353 # correct SSSR count 205: ok 15354 # ring membership passed 205: ok 15355 # correct SSSR count 205: ok 15356 # ring membership passed 205: ok 15357 # correct SSSR count 205: ok 15358 # ring membership passed 205: ok 15359 # correct SSSR count 205: ok 15360 # ring membership passed 205: ok 15361 # correct SSSR count 205: ok 15362 # ring membership passed 205: ok 15363 # correct SSSR count 205: ok 15364 # ring membership passed 205: ok 15365 # correct SSSR count 205: ok 15366 # ring membership passed 205: ok 15367 # correct SSSR count 205: ok 15368 # ring membership passed 205: ok 15369 # correct SSSR count 205: ok 15370 # ring membership passed 205: ok 15371 # correct SSSR count 205: ok 15372 # ring membership passed 205: ok 15373 # correct SSSR count 205: ok 15374 # ring membership passed 205: ok 15375 # correct SSSR count 205: ok 15376 # ring membership passed 205: ok 15377 # correct ring bond data 205: ok 15378 # correct ring bond data 205: ok 15379 # correct ring bond data 205: ok 15380 # correct ring bond data 205: ok 15381 # correct ring bond data 205: ok 15382 # correct ring bond data 205: ok 15383 # correct ring bond data 205: ok 15384 # correct ring bond data 205: ok 15385 # correct ring bond data 205: ok 15386 # correct ring bond data 205: ok 15387 # correct ring bond data 205: ok 15388 # correct ring bond data 205: ok 15389 # correct ring bond data 205: ok 15390 # correct ring bond data 205: ok 15391 # correct ring bond data 205: ok 15392 # correct ring bond data 205: ok 15393 # SSSR size matches reference 205: ok 15394 # correct SSSR count 205: ok 15395 # ring membership passed 205: ok 15396 # correct SSSR count 205: ok 15397 # ring membership passed 205: ok 15398 # correct SSSR count 205: ok 15399 # ring membership passed 205: ok 15400 # correct SSSR count 205: ok 15401 # ring membership passed 205: ok 15402 # correct SSSR count 205: ok 15403 # ring membership passed 205: ok 15404 # correct SSSR count 205: ok 15405 # ring membership passed 205: ok 15406 # correct SSSR count 205: ok 15407 # ring membership passed 205: ok 15408 # correct SSSR count 205: ok 15409 # ring membership passed 205: ok 15410 # correct SSSR count 205: ok 15411 # ring membership passed 205: ok 15412 # correct SSSR count 205: ok 15413 # ring membership passed 205: ok 15414 # correct SSSR count 205: ok 15415 # ring membership passed 205: ok 15416 # correct SSSR count 205: ok 15417 # ring membership passed 205: ok 15418 # correct SSSR count 205: ok 15419 # ring membership passed 205: ok 15420 # correct SSSR count 205: ok 15421 # ring membership passed 205: ok 15422 # correct SSSR count 205: ok 15423 # ring membership passed 205: ok 15424 # correct ring bond data 205: ok 15425 # correct ring bond data 205: ok 15426 # correct ring bond data 205: ok 15427 # correct ring bond data 205: ok 15428 # correct ring bond data 205: ok 15429 # correct ring bond data 205: ok 15430 # correct ring bond data 205: ok 15431 # correct ring bond data 205: ok 15432 # correct ring bond data 205: ok 15433 # correct ring bond data 205: ok 15434 # correct ring bond data 205: ok 15435 # correct ring bond data 205: ok 15436 # correct ring bond data 205: ok 15437 # correct ring bond data 205: ok 15438 # correct ring bond data 205: ok 15439 # correct ring bond data 205: ok 15440 # correct ring bond data 205: ok 15441 # correct ring bond data 205: ok 15442 # correct ring bond data 205: ok 15443 # SSSR size matches reference 205: ok 15444 # correct SSSR count 205: ok 15445 # ring membership passed 205: ok 15446 # correct SSSR count 205: ok 15447 # ring membership passed 205: ok 15448 # correct SSSR count 205: ok 15449 # ring membership passed 205: ok 15450 # correct SSSR count 205: ok 15451 # ring membership passed 205: ok 15452 # correct SSSR count 205: ok 15453 # ring membership passed 205: ok 15454 # correct SSSR count 205: ok 15455 # ring membership passed 205: ok 15456 # correct SSSR count 205: ok 15457 # ring membership passed 205: ok 15458 # correct SSSR count 205: ok 15459 # ring membership passed 205: ok 15460 # correct SSSR count 205: ok 15461 # ring membership passed 205: ok 15462 # correct SSSR count 205: ok 15463 # ring membership passed 205: ok 15464 # correct SSSR count 205: ok 15465 # ring membership passed 205: ok 15466 # correct SSSR count 205: ok 15467 # ring membership passed 205: ok 15468 # correct SSSR count 205: ok 15469 # ring membership passed 205: ok 15470 # correct SSSR count 205: ok 15471 # ring membership passed 205: ok 15472 # correct SSSR count 205: ok 15473 # ring membership passed 205: ok 15474 # correct SSSR count 205: ok 15475 # ring membership passed 205: ok 15476 # correct SSSR count 205: ok 15477 # ring membership passed 205: ok 15478 # correct ring bond data 205: ok 15479 # correct ring bond data 205: ok 15480 # correct ring bond data 205: ok 15481 # correct ring bond data 205: ok 15482 # correct ring bond data 205: ok 15483 # correct ring bond data 205: ok 15484 # correct ring bond data 205: ok 15485 # correct ring bond data 205: ok 15486 # correct ring bond data 205: ok 15487 # correct ring bond data 205: ok 15488 # correct ring bond data 205: ok 15489 # correct ring bond data 205: ok 15490 # SSSR size matches reference 205: ok 15491 # correct SSSR count 205: ok 15492 # ring membership passed 205: ok 15493 # correct SSSR count 205: ok 15494 # ring membership passed 205: ok 15495 # correct SSSR count 205: ok 15496 # ring membership passed 205: ok 15497 # correct SSSR count 205: ok 15498 # ring membership passed 205: ok 15499 # correct SSSR count 205: ok 15500 # ring membership passed 205: ok 15501 # correct SSSR count 205: ok 15502 # ring membership passed 205: ok 15503 # correct SSSR count 205: ok 15504 # ring membership passed 205: ok 15505 # correct SSSR count 205: ok 15506 # ring membership passed 205: ok 15507 # correct SSSR count 205: ok 15508 # ring membership passed 205: ok 15509 # correct SSSR count 205: ok 15510 # ring membership passed 205: ok 15511 # correct SSSR count 205: ok 15512 # ring membership passed 205: ok 15513 # correct ring bond data 205: ok 15514 # correct ring bond data 205: ok 15515 # correct ring bond data 205: ok 15516 # correct ring bond data 205: ok 15517 # correct ring bond data 205: ok 15518 # correct ring bond data 205: ok 15519 # correct ring bond data 205: ok 15520 # correct ring bond data 205: ok 15521 # correct ring bond data 205: ok 15522 # correct ring bond data 205: ok 15523 # correct ring bond data 205: ok 15524 # correct ring bond data 205: ok 15525 # correct ring bond data 205: ok 15526 # correct ring bond data 205: ok 15527 # correct ring bond data 205: ok 15528 # correct ring bond data 205: ok 15529 # correct ring bond data 205: ok 15530 # correct ring bond data 205: ok 15531 # correct ring bond data 205: ok 15532 # correct ring bond data 205: ok 15533 # correct ring bond data 205: ok 15534 # correct ring bond data 205: ok 15535 # SSSR size matches reference 205: ok 15536 # correct SSSR count 205: ok 15537 # ring membership passed 205: ok 15538 # correct SSSR count 205: ok 15539 # ring membership passed 205: ok 15540 # correct SSSR count 205: ok 15541 # ring membership passed 205: ok 15542 # correct SSSR count 205: ok 15543 # ring membership passed 205: ok 15544 # correct SSSR count 205: ok 15545 # ring membership passed 205: ok 15546 # correct SSSR count 205: ok 15547 # ring membership passed 205: ok 15548 # correct SSSR count 205: ok 15549 # ring membership passed 205: ok 15550 # correct SSSR count 205: ok 15551 # ring membership passed 205: ok 15552 # correct SSSR count 205: ok 15553 # ring membership passed 205: ok 15554 # correct SSSR count 205: ok 15555 # ring membership passed 205: ok 15556 # correct SSSR count 205: ok 15557 # ring membership passed 205: ok 15558 # correct SSSR count 205: ok 15559 # ring membership passed 205: ok 15560 # correct SSSR count 205: ok 15561 # ring membership passed 205: ok 15562 # correct SSSR count 205: ok 15563 # ring membership passed 205: ok 15564 # correct SSSR count 205: ok 15565 # ring membership passed 205: ok 15566 # correct SSSR count 205: ok 15567 # ring membership passed 205: ok 15568 # correct SSSR count 205: ok 15569 # ring membership passed 205: ok 15570 # correct SSSR count 205: ok 15571 # ring membership passed 205: ok 15572 # correct SSSR count 205: ok 15573 # ring membership passed 205: ok 15574 # correct ring bond data 205: ok 15575 # correct ring bond data 205: ok 15576 # correct ring bond data 205: ok 15577 # correct ring bond data 205: ok 15578 # correct ring bond data 205: ok 15579 # correct ring bond data 205: ok 15580 # correct ring bond data 205: ok 15581 # correct ring bond data 205: ok 15582 # correct ring bond data 205: ok 15583 # correct ring bond data 205: ok 15584 # correct ring bond data 205: ok 15585 # correct ring bond data 205: ok 15586 # correct ring bond data 205: ok 15587 # correct ring bond data 205: ok 15588 # correct ring bond data 205: ok 15589 # correct ring bond data 205: ok 15590 # correct ring bond data 205: ok 15591 # correct ring bond data 205: ok 15592 # correct ring bond data 205: ok 15593 # correct ring bond data 205: ok 15594 # SSSR size matches reference 205: ok 15595 # correct SSSR count 205: ok 15596 # ring membership passed 205: ok 15597 # correct SSSR count 205: ok 15598 # ring membership passed 205: ok 15599 # correct SSSR count 205: ok 15600 # ring membership passed 205: ok 15601 # correct SSSR count 205: ok 15602 # ring membership passed 205: ok 15603 # correct SSSR count 205: ok 15604 # ring membership passed 205: ok 15605 # correct SSSR count 205: ok 15606 # ring membership passed 205: ok 15607 # correct SSSR count 205: ok 15608 # ring membership passed 205: ok 15609 # correct SSSR count 205: ok 15610 # ring membership passed 205: ok 15611 # correct SSSR count 205: ok 15612 # ring membership passed 205: ok 15613 # correct SSSR count 205: ok 15614 # ring membership passed 205: ok 15615 # correct SSSR count 205: ok 15616 # ring membership passed 205: ok 15617 # correct SSSR count 205: ok 15618 # ring membership passed 205: ok 15619 # correct SSSR count 205: ok 15620 # ring membership passed 205: ok 15621 # correct SSSR count 205: ok 15622 # ring membership passed 205: ok 15623 # correct SSSR count 205: ok 15624 # ring membership passed 205: ok 15625 # correct SSSR count 205: ok 15626 # ring membership passed 205: ok 15627 # correct SSSR count 205: ok 15628 # ring membership passed 205: ok 15629 # correct SSSR count 205: ok 15630 # ring membership passed 205: ok 15631 # correct SSSR count 205: ok 15632 # ring membership passed 205: ok 15633 # correct ring bond data 205: ok 15634 # correct ring bond data 205: ok 15635 # correct ring bond data 205: ok 15636 # correct ring bond data 205: ok 15637 # correct ring bond data 205: ok 15638 # correct ring bond data 205: ok 15639 # SSSR size matches reference 205: ok 15640 # correct SSSR count 205: ok 15641 # ring membership passed 205: ok 15642 # correct SSSR count 205: ok 15643 # ring membership passed 205: ok 15644 # correct SSSR count 205: ok 15645 # ring membership passed 205: ok 15646 # correct SSSR count 205: ok 15647 # ring membership passed 205: ok 15648 # correct SSSR count 205: ok 15649 # ring membership passed 205: ok 15650 # correct SSSR count 205: ok 15651 # ring membership passed 205: ok 15652 # correct SSSR count 205: ok 15653 # ring membership passed 205: ok 15654 # correct ring bond data 205: ok 15655 # correct ring bond data 205: ok 15656 # correct ring bond data 205: ok 15657 # correct ring bond data 205: ok 15658 # correct ring bond data 205: ok 15659 # correct ring bond data 205: ok 15660 # SSSR size matches reference 205: ok 15661 # correct SSSR count 205: ok 15662 # ring membership passed 205: ok 15663 # correct SSSR count 205: ok 15664 # ring membership passed 205: ok 15665 # correct SSSR count 205: ok 15666 # ring membership passed 205: ok 15667 # correct SSSR count 205: ok 15668 # ring membership passed 205: ok 15669 # correct SSSR count 205: ok 15670 # ring membership passed 205: ok 15671 # correct SSSR count 205: ok 15672 # ring membership passed 205: ok 15673 # correct SSSR count 205: ok 15674 # ring membership passed 205: ok 15675 # correct ring bond data 205: ok 15676 # correct ring bond data 205: ok 15677 # SSSR size matches reference 205: ok 15678 # correct SSSR count 205: ok 15679 # ring membership passed 205: ok 15680 # correct SSSR count 205: ok 15681 # ring membership passed 205: ok 15682 # correct SSSR count 205: ok 15683 # ring membership passed 205: 1..15683 206: # Testing SMARTS... 206: ok 1 # molecule passed tests 206: ok 2 # molecule passed tests 206: ok 3 # molecule passed tests 206: ok 4 # molecule passed tests 206: ok 5 # molecule passed tests 206: ok 6 # molecule passed tests 206: ok 7 # molecule passed tests 206: ok 8 # molecule passed tests 206: ok 9 # molecule passed tests 206: ok 10 # molecule passed tests 206: ok 11 # molecule passed tests 206: ok 12 # molecule passed tests 206: ok 13 # molecule passed tests 206: ok 14 # molecule passed tests 206: ok 15 # molecule passed tests 206: ok 16 # molecule passed tests 206: ok 17 # molecule passed tests 206: ok 18 # molecule passed tests 206: ok 19 # molecule passed tests 206: ok 20 # molecule passed tests 206: ok 21 # molecule passed tests 206: ok 22 # molecule passed tests 206: ok 23 # molecule passed tests 206: ok 24 # molecule passed tests 206: ok 25 # molecule passed tests 206: ok 26 # molecule passed tests 206: ok 27 # molecule passed tests 206: ok 28 # molecule passed tests 206: ok 29 # molecule passed tests 206: ok 30 # molecule passed tests 206: ok 31 # molecule passed tests 206: ok 32 # molecule passed tests 206: ok 33 # molecule passed tests 206: ok 34 # molecule passed tests 206: ok 35 # molecule passed tests 206: ok 36 # molecule passed tests 206: ok 37 # molecule passed tests 206: ok 38 # molecule passed tests 206: ok 39 # molecule passed tests 206: ok 40 # molecule passed tests 206: ok 41 # molecule passed tests 206: ok 42 # molecule passed tests 206: ok 43 # molecule passed tests 206: ok 44 # molecule passed tests 206: ok 45 # molecule passed tests 206: ok 46 # molecule passed tests 206: ok 47 # molecule passed tests 206: ok 48 # molecule passed tests 206: ok 49 # molecule passed tests 206: ok 50 # molecule passed tests 206: ok 51 # molecule passed tests 206: ok 52 # molecule passed tests 206: ok 53 # molecule passed tests 206: ok 54 # molecule passed tests 206: ok 55 # molecule passed tests 206: ok 56 # molecule passed tests 206: ok 57 # molecule passed tests 206: ok 58 # molecule passed tests 206: ok 59 # molecule passed tests 206: ok 60 # molecule passed tests 206: ok 61 # molecule passed tests 206: ok 62 # molecule passed tests 206: ok 63 # molecule passed tests 206: ok 64 # molecule passed tests 206: ok 65 # molecule passed tests 206: ok 66 # molecule passed tests 206: ok 67 # molecule passed tests 206: ok 68 # molecule passed tests 206: ok 69 # molecule passed tests 206: ok 70 # molecule passed tests 206: ok 71 # molecule passed tests 206: ok 72 # molecule passed tests 206: ok 73 # molecule passed tests 206: ok 74 # molecule passed tests 206: ok 75 # molecule passed tests 206: ok 76 # molecule passed tests 206: ok 77 # molecule passed tests 206: ok 78 # molecule passed tests 206: ok 79 # molecule passed tests 206: ok 80 # molecule passed tests 206: ok 81 # molecule passed tests 206: ok 82 # molecule passed tests 206: ok 83 # molecule passed tests 206: ok 84 # molecule passed tests 206: ok 85 # molecule passed tests 206: ok 86 # molecule passed tests 206: ok 87 # molecule passed tests 206: ok 88 # molecule passed tests 206: ok 89 # molecule passed tests 206: ok 90 # molecule passed tests 206: ok 91 # molecule passed tests 206: ok 92 # molecule passed tests 206: ok 93 # molecule passed tests 206: ok 94 # molecule passed tests 206: ok 95 # molecule passed tests 206: ok 96 # molecule passed tests 206: ok 97 # molecule passed tests 206: ok 98 # molecule passed tests 206: ok 99 # molecule passed tests 206: ok 100 # molecule passed tests 206: ok 101 # molecule passed tests 206: ok 102 # molecule passed tests 206: ok 103 # molecule passed tests 206: ok 104 # molecule passed tests 206: ok 105 # molecule passed tests 206: ok 106 # molecule passed tests 206: ok 107 # molecule passed tests 206: ok 108 # molecule passed tests 206: ok 109 # molecule passed tests 206: ok 110 # molecule passed tests 206: ok 111 # molecule passed tests 206: ok 112 # molecule passed tests 206: ok 113 # molecule passed tests 206: ok 114 # molecule passed tests 206: ok 115 # molecule passed tests 206: ok 116 # molecule passed tests 206: ok 117 # molecule passed tests 206: ok 118 # molecule passed tests 206: ok 119 # molecule passed tests 206: ok 120 # molecule passed tests 206: ok 121 # molecule passed tests 206: ok 122 # molecule passed tests 206: ok 123 # molecule passed tests 206: ok 124 # molecule passed tests 206: ok 125 # molecule passed tests 206: ok 126 # molecule passed tests 206: ok 127 # molecule passed tests 206: ok 128 # molecule passed tests 206: ok 129 # molecule passed tests 206: ok 130 # molecule passed tests 206: ok 131 # molecule passed tests 206: ok 132 # molecule passed tests 206: ok 133 # molecule passed tests 206: ok 134 # molecule passed tests 206: ok 135 # molecule passed tests 206: ok 136 # molecule passed tests 206: ok 137 # molecule passed tests 206: ok 138 # molecule passed tests 206: ok 139 # molecule passed tests 206: ok 140 # molecule passed tests 206: ok 141 # molecule passed tests 206: ok 142 # molecule passed tests 206: ok 143 # molecule passed tests 206: ok 144 # molecule passed tests 206: ok 145 # molecule passed tests 206: ok 146 # molecule passed tests 206: ok 147 # molecule passed tests 206: ok 148 # molecule passed tests 206: ok 149 # molecule passed tests 206: ok 150 # molecule passed tests 206: ok 151 # molecule passed tests 206: ok 152 # molecule passed tests 206: ok 153 # molecule passed tests 206: ok 154 # molecule passed tests 206: ok 155 # molecule passed tests 206: ok 156 # molecule passed tests 206: ok 157 # molecule passed tests 206: ok 158 # molecule passed tests 206: ok 159 # molecule passed tests 206: ok 160 # molecule passed tests 206: ok 161 # molecule passed tests 206: ok 162 # molecule passed tests 206: ok 163 # molecule passed tests 206: ok 164 # molecule passed tests 206: ok 165 # molecule passed tests 206: ok 166 # molecule passed tests 206: ok 167 # molecule passed tests 206: ok 168 # molecule passed tests 206: ok 169 # molecule passed tests 206: ok 170 # molecule passed tests 206: ok 171 # molecule passed tests 206: ok 172 # molecule passed tests 206: ok 173 # molecule passed tests 206: ok 174 # molecule passed tests 206: ok 175 # molecule passed tests 206: ok 176 # molecule passed tests 206: ok 177 # molecule passed tests 206: ok 178 # molecule passed tests 206: ok 179 # molecule passed tests 206: ok 180 # molecule passed tests 206: ok 181 # molecule passed tests 206: ok 182 # molecule passed tests 206: ok 183 # molecule passed tests 206: ok 184 # molecule passed tests 206: ok 185 # molecule passed tests 206: ok 186 # molecule passed tests 206: ok 187 # molecule passed tests 206: ok 188 # molecule passed tests 206: ok 189 # molecule passed tests 206: ok 190 # molecule passed tests 206: ok 191 # molecule passed tests 206: ok 192 # molecule passed tests 206: ok 193 # molecule passed tests 206: ok 194 # molecule passed tests 206: ok 195 # molecule passed tests 206: ok 196 # molecule passed tests 206: ok 197 # molecule passed tests 206: ok 198 # molecule passed tests 206: ok 199 # molecule passed tests 206: ok 200 # molecule passed tests 206: ok 201 # molecule passed tests 206: ok 202 # molecule passed tests 206: ok 203 # molecule passed tests 206: ok 204 # molecule passed tests 206: ok 205 # molecule passed tests 206: ok 206 # molecule passed tests 206: ok 207 # molecule passed tests 206: ok 208 # molecule passed tests 206: ok 209 # molecule passed tests 206: ok 210 # molecule passed tests 206: ok 211 # molecule passed tests 206: ok 212 # molecule passed tests 206: ok 213 # molecule passed tests 206: ok 214 # molecule passed tests 206: ok 215 # molecule passed tests 206: ok 216 # molecule passed tests 206: ok 217 # molecule passed tests 206: ok 218 # molecule passed tests 206: ok 219 # molecule passed tests 206: ok 220 # molecule passed tests 206: ok 221 # molecule passed tests 206: ok 222 # molecule passed tests 206: ok 223 # molecule passed tests 206: ok 224 # molecule passed tests 206: ok 225 # molecule passed tests 206: ok 226 # molecule passed tests 206: ok 227 # molecule passed tests 206: ok 228 # molecule passed tests 206: ok 229 # molecule passed tests 206: ok 230 # molecule passed tests 206: ok 231 # molecule passed tests 206: ok 232 # molecule passed tests 206: ok 233 # molecule passed tests 206: ok 234 # molecule passed tests 206: ok 235 # molecule passed tests 206: ok 236 # molecule passed tests 206: ok 237 # molecule passed tests 206: ok 238 # molecule passed tests 206: ok 239 # molecule passed tests 206: ok 240 # molecule passed tests 206: ok 241 # molecule passed tests 206: ok 242 # molecule passed tests 206: ok 243 # molecule passed tests 206: ok 244 # molecule passed tests 206: ok 245 # molecule passed tests 206: ok 246 # molecule passed tests 206: ok 247 # molecule passed tests 206: ok 248 # molecule passed tests 206: ok 249 # molecule passed tests 206: ok 250 # molecule passed tests 206: ok 251 # molecule passed tests 206: ok 252 # molecule passed tests 206: ok 253 # molecule passed tests 206: ok 254 # molecule passed tests 206: ok 255 # molecule passed tests 206: ok 256 # molecule passed tests 206: ok 257 # molecule passed tests 206: ok 258 # molecule passed tests 206: ok 259 # molecule passed tests 206: ok 260 # molecule passed tests 206: ok 261 # molecule passed tests 206: ok 262 # molecule passed tests 206: ok 263 # molecule passed tests 206: ok 264 # molecule passed tests 206: ok 265 # molecule passed tests 206: ok 266 # molecule passed tests 206: ok 267 # molecule passed tests 206: ok 268 # molecule passed tests 206: ok 269 # molecule passed tests 206: ok 270 # molecule passed tests 206: ok 271 # molecule passed tests 206: ok 272 # molecule passed tests 206: 1..272 205/229 Test #205: test_ringtest_1 .................. Passed 0.32 sec 206/229 Test #206: test_smartstest_1 ................ Passed 0.32 sec test 207 Start 207: test_smartsparse_1 207: Test command: /<>/builddir/bin/test_runner "smartsparse" "1" 207: Working Directory: /<>/builddir/test 207: Environment variables: 207: BABEL_DATADIR=/<>/data 207: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 207: Test timeout computed to be: 1500 test 208 Start 208: test_smilesmatch_1 208: Test command: /<>/builddir/bin/test_runner "smilesmatch" "1" 208: Working Directory: /<>/builddir/test 208: Environment variables: 208: BABEL_DATADIR=/<>/data 208: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 208: Test timeout computed to be: 1500 208: 207: # Testing SMARTS Parsing... 207: ok 1 207: ok 2 207: ok 3 207: ok 4 207: ok 5 207: ok 6 207: ok 7 207: ok 8 207: ok 9 207: ok 10 207: ok 11 207: ok 12 207: ok 13 207: ok 14 207: ok 15 207: ok 16 207: ok 17 207: ok 18 207: ok 19 207: ok 20 207: ok 21 207: ok 22 207: ok 23 207: ok 24 207: ok 25 207: ok 26 207: ok 27 207: ok 28 207: ok 29 207: ok 30 207: ok 31 207: ok 32 207: ok 33 207: ok 34 207: ok 35 207: ok 36 207: ok 37 207: ok 38 207: ok 39 207: ok 40 207: ok 41 207: ok 42 207: ok 43 207: ok 44 207: ok 45 207: ok 46 207: ok 47 207: ok 48 207: ok 49 207: ok 50 207: ok 51 207: ok 52 207: ok 53 207: ok 54 207: ok 55 207: ok 56 207: ok 57 207: ok 58 207: ok 59 207: ok 60 207: ok 61 207: ok 62 207: ok 63 207: ok 64 207: ok 65 207: ok 66 207: ok 67 207: ok 68 207: ok 69 207: ok 70 207: ok 71 207: ok 72 207: ok 73 207: ok 74 207: ok 75 207: ok 76 207: ok 77 207: ok 78 207: ok 79 207: ok 80 207: ok 81 207: ok 82 207: ok 83 207: ok 84 207: ok 85 207: ok 86 207: ok 87 207: ok 88 207: ok 89 207: ok 90 207: ok 91 207: ok 92 207: ok 93 207: ok 94 207: ok 95 207: ok 96 207: ok 97 207: ok 98 207: ok 99 207: ok 100 207: ok 101 207: ok 102 207: ok 103 207: ok 104 207: ok 105 207: ok 106 207: ok 107 207: ok 108 207: ok 109 207: ok 110 207: ok 111 207: ok 112 207: ok 113 207: ok 114 207: ok 115 207: ok 116 207: ok 117 207: ok 118 207: ok 119 207: ok 120 207: ok 121 207: ok 122 207: ok 123 207: ok 124 207: ok 125 207: ok 126 207: ok 127 207: ok 128 207: ok 129 207: ok 130 207: ok 131 207: ok 132 207: ok 133 207: ok 134 207: ok 135 207: ok 136 207: ok 137 207: ok 138 207: ok 139 207: ok 140 207: ok 141 207: ok 142 207: ok 143 207: ok 144 207: ok 145 207: ok 146 207: ok 147 207: ok 148 207: ok 149 207: ok 150 207: ok 151 207: ok 152 207: ok 153 207: ok 154 207: ok 155 207: ok 156 207: ok 157 207: ok 158 207: ok 159 207: ok 160 207: ok 161 207: ok 162 207: ok 163 207: ok 164 207: ok 165 207: ok 166 207: ok 167 207: ok 168 207: ok 169 207: ok 170 207: ok 171 207: ok 172 207: ok 173 207: ok 174 207: ok 175 207: ok 176 207: ok 177 207: ok 178 207: ok 179 207: ok 180 207: ok 181 207: ok 182 207: ok 183 207: ok 184 207: ok 185 207: ok 186 207: ok 187 207: ok 188 207: ok 189 207: ok 190 207: ok 191 207: ok 192 207: ok 193 207: ok 194 207: ok 195 207: ok 196 207: ok 197 207: ok 198 207: ok 199 207: ok 200 207: ok 201 207: ok 202 207: ok 203 207: ok 204 207: ok 205 207: ok 206 207: ok 207 207: ok 208 207: ok 209 207: ok 210 207: ok 211 207: ok 212 207: ok 213 207: ok 214 207: ok 215 207: ok 216 207: ok 217 207: ok 218 207: ok 219 207: ok 220 207: ok 221 207: ok 222 207: ok 223 207: ok 224 207: ok 225 207: ok 226 207: ok 227 207: ok 228 207: 1..228 207/229 Test #207: test_smartsparse_1 ............... Passed 0.02 sec test 209 Start 209: test_unitcell_1 209: Test command: /<>/builddir/bin/test_runner "unitcell" "1" 209: Working Directory: /<>/builddir/test 209: Environment variables: 209: BABEL_DATADIR=/<>/data 209: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 209: Test timeout computed to be: 1500 209: # Testing unit cell transformations ... 209: 1..12 209: ok 1 # a distance 209: ok 2 # b distance 209: ok 3 # c distance 209: ok 4 # alpha angle 209: ok 5 # beta angle 209: ok 6 # gamma angle 209: ok 7 # a distance 209: ok 8 # b distance 209: ok 9 # c distance 209: ok 10 # a angle 209: ok 11 # beta angle 209: ok 12 # gamma angle 209: # Testing unit cell coordinate functions ... 209: 13..24 209: ok 13 # wrapped cartesian x 209: ok 14 # wrapped cartesian y 209: ok 15 # wrapped cartesian z 209: ok 16 # wrapped fractional x 209: ok 17 # wrapped fractional y 209: ok 18 # wrapped fractional z 209: ok 19 # cart2frac x 209: ok 20 # cart2frac y 209: ok 21 # cart2frac z 209: ok 22 # frac2cart x 209: ok 23 # frac2cart y 209: ok 24 # frac2cart z 209: # cell volume 45.64 209: # lattice type 2 209: # cell volume 45.64 209: # lattice type 2 208/229 Test #209: test_unitcell_1 .................. Passed 0.02 sec test 210 Start 210: test_cmlreadfile_1 210: Test command: /<>/builddir/bin/test_runner "cmlreadfile" "1" 210: Working Directory: /<>/builddir/test 210: Environment variables: 210: BABEL_DATADIR=/<>/data 210: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 210: Test timeout computed to be: 1500 208: # Testing SMILES self-matching using SMARTS... 208: ok 1 # SMARTS matched the SMILES molecule 208: ok 2 # SMARTS matched the SMILES molecule 208: ok 3 # SMARTS matched the SMILES molecule 208: ok 4 # SMARTS matched the SMILES molecule 208: ok 5 # SMARTS matched the SMILES molecule 208: ok 6 # SMARTS matched the SMILES molecule 208: ok 7 # SMARTS matched the SMILES molecule 208: ok 8 # SMARTS matched the SMILES molecule 208: ok 9 # SMARTS matched the SMILES molecule 208: ok 10 # SMARTS matched the SMILES molecule 208: ok 11 # SMARTS matched the SMILES molecule 208: ok 12 # SMARTS matched the SMILES molecule 208: ok 13 # SMARTS matched the SMILES molecule 208: ok 14 # SMARTS matched the SMILES molecule 208: ok 15 # SMARTS matched the SMILES molecule 208: ok 16 # SMARTS matched the SMILES molecule 208: ok 17 # SMARTS matched the SMILES molecule 208: ok 18 # SMARTS matched the SMILES molecule 208: ok 19 # SMARTS matched the SMILES molecule 208: ok 20 # SMARTS matched the SMILES molecule 208: ok 21 # SMARTS matched the SMILES molecule 208: ok 22 # SMARTS matched the SMILES molecule 208: ok 23 # SMARTS matched the SMILES molecule 208: ok 24 # SMARTS matched the SMILES molecule 208: ok 25 # SMARTS matched the SMILES molecule 208: ok 26 # SMARTS matched the SMILES molecule 208: ok 27 # SMARTS matched the SMILES molecule 208: ok 28 # SMARTS matched the SMILES molecule 208: ok 29 # SMARTS matched the SMILES molecule 208: ok 30 # SMARTS matched the SMILES molecule 208: ok 31 # SMARTS matched the SMILES molecule 208: ok 32 # SMARTS matched the SMILES molecule 208: ok 33 # SMARTS matched the SMILES molecule 208: ok 34 # SMARTS matched the SMILES molecule 208: ok 35 # SMARTS matched the SMILES molecule 208: ok 36 # SMARTS matched the SMILES molecule 208: ok 37 # SMARTS matched the SMILES molecule 208: ok 38 # SMARTS matched the SMILES molecule 208: ok 39 # SMARTS matched the SMILES molecule 208: ok 40 # SMARTS matched the SMILES molecule 208: ok 41 # SMARTS matched the SMILES molecule 208: ok 42 # SMARTS matched the SMILES molecule 208: ok 43 # SMARTS matched the SMILES molecule 208: ok 44 # SMARTS matched the SMILES molecule 208: ok 45 # SMARTS matched the SMILES molecule 208: ok 46 # SMARTS matched the SMILES molecule 208: ok 47 # SMARTS matched the SMILES molecule 208: ok 48 # SMARTS matched the SMILES molecule 208: ok 49 # SMARTS matched the SMILES molecule 208: ok 50 # SMARTS matched the SMILES molecule 208: ok 51 # SMARTS matched the SMILES molecule 208: ok 52 # SMARTS matched the SMILES molecule 208: ok 53 # SMARTS matched the SMILES molecule 208: ok 54 # SMARTS matched the SMILES molecule 208: ok 55 # SMARTS matched the SMILES molecule 208: ok 56 # SMARTS matched the SMILES molecule 208: ok 57 # SMARTS matched the SMILES molecule 208: ok 58 # SMARTS matched the SMILES molecule 208: ok 59 # SMARTS matched the SMILES molecule 208: ok 60 # SMARTS matched the SMILES molecule 208: ok 61 # SMARTS matched the SMILES molecule 208: ok 62 # SMARTS matched the SMILES molecule 208: ok 63 # SMARTS matched the SMILES molecule 208: ok 64 # SMARTS matched the SMILES molecule 208: ok 65 # SMARTS matched the SMILES molecule 208: ok 66 # SMARTS matched the SMILES molecule 208: ok 67 # SMARTS matched the SMILES molecule 208: ok 68 # SMARTS matched the SMILES molecule 208: ok 69 # SMARTS matched the SMILES molecule 208: ok 70 # SMARTS matched the SMILES molecule 208: ok 71 # SMARTS matched the SMILES molecule 208: ok 72 # SMARTS matched the SMILES molecule 208: ok 73 # SMARTS matched the SMILES molecule 208: ok 74 # SMARTS matched the SMILES molecule 208: ok 75 # SMARTS matched the SMILES molecule 208: ok 76 # SMARTS matched the SMILES molecule 208: ok 77 # SMARTS matched the SMILES molecule 208: ok 78 # SMARTS matched the SMILES molecule 208: ok 79 # SMARTS matched the SMILES molecule 208: ok 80 # SMARTS matched the SMILES molecule 208: ok 81 # SMARTS matched the SMILES molecule 208: ok 82 # SMARTS matched the SMILES molecule 208: ok 83 # SMARTS matched the SMILES molecule 208: ok 84 # SMARTS matched the SMILES molecule 208: ok 85 # SMARTS matched the SMILES molecule 208: ok 86 # SMARTS matched the SMILES molecule 208: ok 87 # SMARTS matched the SMILES molecule 208: ok 88 # SMARTS matched the SMILES molecule 208: ok 89 # SMARTS matched the SMILES molecule 208: ok 90 # SMARTS matched the SMILES molecule 208: ok 91 # SMARTS matched the SMILES molecule 208: ok 92 # SMARTS matched the SMILES molecule 208: ok 93 # SMARTS matched the SMILES molecule 208: ok 94 # SMARTS matched the SMILES molecule 210: # Unit tests for OBMol 210: ok 1 210: ok 2! 210: ok 3! 210: ok 4! 210: ok 5! 210: 1..5 209/229 Test #210: test_cmlreadfile_1 ............... Passed 0.09 sec test 211 Start 211: inchiSamples.sdf_Test 211: Test command: /<>/builddir/bin/test_inchiwrite "/<>/test/inchi/Samples.sdf" "/<>/test/inchi/Samples.sdf.txt" 211: Working Directory: /<>/builddir/test 211: Environment variables: 211: BABEL_DATADIR=/<>/data 211: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 211: Test timeout computed to be: 1500 211: ============================== 211: *** Open Babel Warning in InChI code 211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); 211: ============================== 211: *** Open Babel Warning in InChI code 211: cancel_charges :Charges neutralized 211: ============================== 211: *** Open Babel Warning in InChI code 211: cuneane :Ambiguous stereo: center(s) 211: ============================== 211: *** Open Babel Warning in InChI code 211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) 211: 1..41 211: # molecules converted 211: ok 1 # InChI matched expected 211: ok 2 # InChI matched expected 211: ok 3 # InChI matched expected 211: ok 4 # InChI matched expected 211: ok 5 # InChI matched expected 211: ok 6 # InChI matched expected 211: ok 7 # InChI matched expected 211: ok 8 # InChI matched expected 211: ok 9 # InChI matched expected 211: ok 10 # ignored empty InChI 211: ok 11 # ignored empty InChI 211: ok 12 # ignored empty InChI 211: ok 13 # InChI matched expected 211: ok 14 # InChI matched expected 211: ok 15 # InChI matched expected 211: ok 16 # InChI matched expected 211: ok 17 # InChI matched expected 211: ok 18 # InChI matched expected 211: ok 19 # InChI matched expected 211: ok 20 # InChI matched expected 211: ok 21 # InChI matched expected 211: ok 22 # InChI matched expected 211: ok 23 # InChI matched expected 211: ok 24 # InChI matched expected 211: ok 25 # InChI matched expected 211: ok 26 # InChI matched expected 211: ok 27 # ignored empty InChI 211: ok 28 # ignored empty InChI 211: ok 29 # InChI matched expected 211: ok 30 # InChI matched expected 211: ok 31 # InChI matched expected 211: ok 32 # InChI matched expected 211: ok 33 # InChI matched expected 211: ok 34 # InChI matched expected 211: ok 35 # InChI matched expected 211: ok 36 # InChI matched expected 211: ok 37 # InChI matched expected 211: ok 38 # InChI matched expected 211: ok 39 # InChI matched expected 211: ok 40 # InChI matched expected 211: ok 41 # InChI matched expected 211: 36 molecules compared 211: # 5 # empty molecules skipped 211: 0 failures 210/229 Test #211: inchiSamples.sdf_Test ............ Passed 0.18 sec test 212 Start 212: inchiSamplesTechMan.sdf_Test 212: Test command: /<>/builddir/bin/test_inchiwrite "/<>/test/inchi/SamplesTechMan.sdf" "/<>/test/inchi/SamplesTechMan.sdf.txt" 212: Working Directory: /<>/builddir/test 212: Environment variables: 212: BABEL_DATADIR=/<>/data 212: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 212: Test timeout computed to be: 1500 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table04 :Salt was disconnected; 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table09 :Ambiguous stereo: center(s); 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table10 :Ambiguous stereo: center(s) 212: 1..44 212: # molecules converted 212: ok 1 # InChI matched expected 212: ok 2 # InChI matched expected 212: ok 3 # InChI matched expected 212: ok 4 # InChI matched expected 212: ok 5 # InChI matched expected 212: ok 6 # InChI matched expected 212: ok 7 # InChI matched expected 212: ok 8 # InChI matched expected 212: ok 9 # InChI matched expected 212: ok 10 # InChI matched expected 212: ok 11 # InChI matched expected 212: ok 12 # InChI matched expected 212: ok 13 # InChI matched expected 212: ok 14 # InChI matched expected 212: ok 15 # InChI matched expected 212: ok 16 # InChI matched expected 212: ok 17 # InChI matched expected 212: ok 18 # InChI matched expected 212: ok 19 # InChI matched expected 212: ok 20 # InChI matched expected 212: ok 21 # InChI matched expected 212: ok 22 # InChI matched expected 212: ok 23 # InChI matched expected 212: ok 24 # InChI matched expected 212: ok 25 # InChI matched expected 212: ok 26 # ignored empty InChI 212: ok 27 # InChI matched expected 212: ok 28 # InChI matched expected 212: ok 29 # ignored empty InChI 212: ok 30 # InChI matched expected 212: ok 31 # ignored empty InChI 212: ok 32 # InChI matched expected 212: ok 33 # InChI matched expected 212: ok 34 # ignored empty InChI 212: ok 35 # InChI matched expected 212: ok 36 # InChI matched expected 212: ok 37 # InChI matched expected 212: ok 38 # InChI matched expected 212: ok 39 # ignored empty InChI 212: ok 40 # InChI matched expected 212: ok 41 # InChI matched expected 212: ok 42 # ignored empty InChI 212: ok 43 # ignored empty InChI 212: ok 44 # ignored empty InChI 212: 36 molecules compared 212: # 8 # empty molecules skipped 212: 0 failures 211/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.10 sec test 213 Start 213: inchiSteffen_PubChem.smi_Test 213: Test command: /<>/builddir/bin/test_inchiwrite "/<>/test/inchi/Steffen_PubChem.smi" "/<>/test/inchi/Steffen_PubChem.smi.txt" 213: Working Directory: /<>/builddir/test 213: Environment variables: 213: BABEL_DATADIR=/<>/data 213: LD_LIBRARY_PATH=/<>/builddir/lib/x86_64-linux-gnu:/usr/lib/libeatmydata 213: Test timeout computed to be: 1500 208: ok 95 # SMARTS matched the SMILES molecule 208: ok 96 # SMARTS matched the SMILES molecule 208: ok 97 # SMARTS matched the SMILES molecule 208: ok 98 # SMARTS matched the SMILES molecule 208: ok 99 # SMARTS matched the SMILES molecule 208: ok 100 # SMARTS matched the SMILES molecule 208: ok 101 # SMARTS matched the SMILES molecule 208: ok 102 # SMARTS matched the SMILES molecule 208: ok 103 # SMARTS matched the SMILES molecule 208: ok 104 # SMARTS matched the SMILES molecule 208: ok 105 # SMARTS matched the SMILES molecule 208: ok 106 # SMARTS matched the SMILES molecule 208: ok 107 # SMARTS matched the SMILES molecule 208: ok 108 # SMARTS matched the SMILES molecule 208: ok 109 # SMARTS matched the SMILES molecule 208: ok 110 # SMARTS matched the SMILES molecule 208: ok 111 # SMARTS matched the SMILES molecule 208: ok 112 # SMARTS matched the SMILES molecule 208: ok 113 # SMARTS matched the SMILES molecule 208: ok 114 # SMARTS matched the SMILES molecule 208: ok 115 # SMARTS matched the SMILES molecule 208: ok 116 # SMARTS matched the SMILES molecule 208: ok 117 # SMARTS matched the SMILES molecule 208: ok 118 # SMARTS matched the SMILES molecule 208: ok 119 # SMARTS matched the SMILES molecule 208: ok 120 # SMARTS matched the SMILES molecule 208: ok 121 # SMARTS matched the SMILES molecule 208: ok 122 # SMARTS matched the SMILES molecule 208: ok 123 # SMARTS matched the SMILES molecule 208: ok 124 # SMARTS matched the SMILES molecule 208: ok 125 # SMARTS matched the SMILES molecule 208: ok 126 # SMARTS matched the SMILES molecule 208: ok 127 # SMARTS matched the SMILES molecule 208: ok 128 # SMARTS matched the SMILES molecule 208: ok 129 # SMARTS matched the SMILES molecule 208: ok 130 # SMARTS matched the SMILES molecule 208: ok 131 # SMARTS matched the SMILES molecule 208: ok 132 # SMARTS matched the SMILES molecule 208: ok 133 # SMARTS matched the SMILES molecule 208: ok 134 # SMARTS matched the SMILES molecule 208: ok 135 # SMARTS matched the SMILES molecule 208: ok 136 # SMARTS matched the SMILES molecule 208: ok 137 # SMARTS matched the SMILES molecule 208: ok 138 # SMARTS matched the SMILES molecule 208: ok 139 # SMARTS matched the SMILES molecule 208: ok 140 # SMARTS matched the SMILES molecule 208: ok 141 # SMARTS matched the SMILES molecule 208: ok 142 # SMARTS matched the SMILES molecule 208: ok 143 # SMARTS matched the SMILES molecule 208: ok 144 # SMARTS matched the SMILES molecule 208: ok 145 # SMARTS matched the SMILES molecule 208: ok 146 # SMARTS matched the SMILES molecule 208: ok 147 # SMARTS matched the SMILES molecule 208: ok 148 # SMARTS matched the SMILES molecule 208: ok 149 # SMARTS matched the SMILES molecule 208: ok 150 # SMARTS matched the SMILES molecule 208: ok 151 # SMARTS matched the SMILES molecule 208: ok 152 # SMARTS matched the SMILES molecule 208: ok 153 # SMARTS matched the SMILES molecule 208: ok 154 # SMARTS matched the SMILES molecule 208: ok 155 # SMARTS matched the SMILES molecule 208: ok 156 # SMARTS matched the SMILES molecule 208: ok 157 # SMARTS matched the SMILES molecule 208: ok 158 # SMARTS matched the SMILES molecule 208: ok 159 # SMARTS matched the SMILES molecule 208: ok 160 # SMARTS matched the SMILES molecule 208: ok 161 # SMARTS matched the SMILES molecule 208: ok 162 # SMARTS matched the SMILES molecule 208: ok 163 # SMARTS matched the SMILES molecule 208: ok 164 # SMARTS matched the SMILES molecule 208: ok 165 # SMARTS matched the SMILES molecule 208: ok 166 # SMARTS matched the SMILES molecule 208: ok 167 # SMARTS matched the SMILES molecule 208: ok 168 # SMARTS matched the SMILES molecule 208: ok 169 # SMARTS matched the SMILES molecule 208: ok 170 # SMARTS matched the SMILES molecule 208: ok 171 # SMARTS matched the SMILES molecule 208: ok 172 # SMARTS matched the SMILES molecule 208: ok 173 # SMARTS matched the SMILES molecule 208: ok 174 # SMARTS matched the SMILES molecule 208: ok 175 # SMARTS matched the SMILES molecule 208: ok 176 # SMARTS matched the SMILES molecule 208: ok 177 # SMARTS matched the SMILES molecule 208: ok 178 # SMARTS matched the SMILES molecule 208: ok 179 # SMARTS matched the SMILES molecule 208: ok 180 # SMARTS matched the SMILES molecule 208: ok 181 # SMARTS matched the SMILES molecule 208: ok 182 # SMARTS matched the SMILES molecule 208: ok 183 # SMARTS matched the SMILES molecule 208: ok 184 # SMARTS matched the SMILES molecule 208: ok 185 # SMARTS matched the SMILES molecule 208: ok 186 # SMARTS matched the SMILES molecule 208: ok 187 # SMARTS matched the SMILES molecule 208: ok 188 # SMARTS matched the SMILES molecule 208: ok 189 # SMARTS matched the SMILES molecule 208: ok 190 # SMARTS matched the SMILES molecule 208: ok 191 # SMARTS matched the SMILES molecule 208: ok 192 # SMARTS matched the SMILES molecule 208: ok 193 # SMARTS matched the SMILES molecule 208: ok 194 # SMARTS matched the SMILES molecule 208: ok 195 # SMARTS matched the SMILES molecule 208: ok 196 # SMARTS matched the SMILES molecule 208: ok 197 # SMARTS matched the SMILES molecule 208: ok 198 # SMARTS matched the SMILES molecule 208: ok 199 # SMARTS matched the SMILES molecule 208: ok 200 # SMARTS matched the SMILES molecule 208: ok 201 # SMARTS matched the SMILES molecule 208: ok 202 # SMARTS matched the SMILES molecule 208: ok 203 # SMARTS matched the SMILES molecule 208: ok 204 # SMARTS matched the SMILES molecule 208: ok 205 # SMARTS matched the SMILES molecule 208: ok 206 # SMARTS matched the SMILES molecule 208: ok 207 # SMARTS matched the SMILES molecule 208: ok 208 # SMARTS matched the SMILES molecule 208: ok 209 # SMARTS matched the SMILES molecule 208: ok 210 # SMARTS matched the SMILES molecule 208: ok 211 # SMARTS matched the SMILES molecule 208: ok 212 # SMARTS matched the SMILES molecule 208: ok 213 # SMARTS matched the SMILES molecule 208: ok 214 # SMARTS matched the SMILES molecule 208: ok 215 # SMARTS matched the SMILES molecule 208: ok 216 # SMARTS matched the SMILES molecule 208: ok 217 # SMARTS matched the SMILES molecule 208: ok 218 # SMARTS matched the SMILES molecule 208: ok 219 # SMARTS matched the SMILES molecule 208: ok 220 # SMARTS matched the SMILES molecule 208: ok 221 # SMARTS matched the SMILES molecule 208: ok 222 # SMARTS matched the SMILES molecule 208: ok 223 # SMARTS matched the SMILES molecule 208: ok 224 # SMARTS matched the SMILES molecule 208: ok 225 # SMARTS matched the SMILES molecule 208: ok 226 # SMARTS matched the SMILES molecule 208: ok 227 # SMARTS matched the SMILES molecule 208: ok 228 # SMARTS matched the SMILES molecule 208: ok 229 # SMARTS matched the SMILES molecule 208: ok 230 # SMARTS matched the SMILES molecule 208: ok 231 # SMARTS matched the SMILES molecule 208: ok 232 # SMARTS matched the SMILES molecule 208: ok 233 # SMARTS matched the SMILES molecule 208: ok 234 # SMARTS matched the SMILES molecule 208: ok 235 # SMARTS matched the SMILES molecule 208: ok 236 # SMARTS matched the SMILES molecule 208: ok 237 # SMARTS matched the SMILES molecule 208: ok 238 # SMARTS matched the SMILES molecule 208: ok 239 # SMARTS matched the SMILES molecule 208: ok 240 # SMARTS matched the SMILES molecule 208: ok 241 # SMARTS matched the SMILES molecule 208: ok 242 # SMARTS matched the SMILES molecule 208: ok 243 # SMARTS matched the SMILES molecule 208: ok 244 # SMARTS matched the SMILES molecule 208: ok 245 # SMARTS matched the SMILES molecule 208: ok 246 # SMARTS matched the SMILES molecule 208: ok 247 # SMARTS matched the SMILES molecule 208: ok 248 # SMARTS matched the SMILES molecule 208: ok 249 # SMARTS matched the SMILES molecule 208: ok 250 # SMARTS matched the SMILES molecule 208: ok 251 # SMARTS matched the SMILES molecule 208: ok 252 # SMARTS matched the SMILES molecule 208: ok 253 # SMARTS matched the SMILES molecule 208: ok 254 # SMARTS matched the SMILES molecule 208: ok 255 # SMARTS matched the SMILES molecule 208: ok 256 # SMARTS matched the SMILES molecule 208: ok 257 # SMARTS matched the SMILES molecule 208: ok 258 # SMARTS matched the SMILES molecule 208: ok 259 # SMARTS matched the SMILES molecule 208: ok 260 # SMARTS matched the SMILES molecule 208: ok 261 # SMARTS matched the SMILES molecule 208: ok 262 # SMARTS matched the SMILES molecule 208: ok 263 # SMARTS matched the SMILES molecule 208: ok 264 # SMARTS matched the SMILES molecule 208: ok 265 # SMARTS matched the SMILES molecule 208: ok 266 # SMARTS matched the SMILES molecule 208: ok 267 # SMARTS matched the SMILES molecule 208: ok 268 # SMARTS matched the SMILES molecule 208: ok 269 # SMARTS matched the SMILES molecule 208: ok 270 # SMARTS matched the SMILES molecule 208: ok 271 # SMARTS matched the SMILES molecule 208: ok 272 # SMARTS matched the SMILES molecule 208: ok 273 # SMARTS matched the SMILES molecule 208: ok 274 # SMARTS matched the SMILES molecule 208: ok 275 # SMARTS matched the SMILES molecule 208: ok 276 # SMARTS matched the SMILES molecule 208: ok 277 # SMARTS matched the SMILES molecule 208: ok 278 # SMARTS matched the SMILES molecule 208: ok 279 # SMARTS matched the SMILES molecule 208: ok 280 # SMARTS matched the SMILES molecule 208: ok 281 # SMARTS matched the SMILES molecule 208: ok 282 # SMARTS matched the SMILES molecule 208: ok 283 # SMARTS matched the SMILES molecule 208: ok 284 # SMARTS matched the SMILES molecule 208: ok 285 # SMARTS matched the SMILES molecule 208: ok 286 # SMARTS matched the SMILES molecule 208: ok 287 # SMARTS matched the SMILES molecule 208: ok 288 # SMARTS matched the SMILES molecule 208: ok 289 # SMARTS matched the SMILES molecule 208: ok 290 # SMARTS matched the SMILES molecule 208: ok 291 # SMARTS matched the SMILES molecule 208: ok 292 # SMARTS matched the SMILES molecule 208: ok 293 # SMARTS matched the SMILES molecule 208: ok 294 # SMARTS matched the SMILES molecule 208: ok 295 # SMARTS matched the SMILES molecule 208: ok 296 # SMARTS matched the SMILES molecule 208: ok 297 # SMARTS matched the SMILES molecule 208: ok 298 # SMARTS matched the SMILES molecule 208: ok 299 # SMARTS matched the SMILES molecule 208: ok 300 # SMARTS matched the SMILES molecule 208: ok 301 # SMARTS matched the SMILES molecule 208: ok 302 # SMARTS matched the SMILES molecule 208: ok 303 # SMARTS matched the SMILES molecule 208: ok 304 # SMARTS matched the SMILES molecule 208: ok 305 # SMARTS matched the SMILES molecule 208: ok 306 # SMARTS matched the SMILES molecule 208: ok 307 # SMARTS matched the SMILES molecule 208: ok 308 # SMARTS matched the SMILES molecule 208: ok 309 # SMARTS matched the SMILES molecule 208: ok 310 # SMARTS matched the SMILES molecule 208: ok 311 # SMARTS matched the SMILES molecule 208: ok 312 # SMARTS matched the SMILES molecule 208: ok 313 # SMARTS matched the SMILES molecule 208: ok 314 # SMARTS matched the SMILES molecule 208: ok 315 # SMARTS matched the SMILES molecule 208: ok 316 # SMARTS matched the SMILES molecule 208: ok 317 # SMARTS matched the SMILES molecule 208: ok 318 # SMARTS matched the SMILES molecule 208: ok 319 # SMARTS matched the SMILES molecule 208: ok 320 # SMARTS matched the SMILES molecule 208: ok 321 # SMARTS matched the SMILES molecule 208: ok 322 # SMARTS matched the SMILES molecule 208: ok 323 # SMARTS matched the SMILES molecule 208: ok 324 # SMARTS matched the SMILES molecule 208: ok 325 # SMARTS matched the SMILES molecule 208: ok 326 # SMARTS matched the SMILES molecule 208: ok 327 # SMARTS matched the SMILES molecule 208: ok 328 # SMARTS matched the SMILES molecule 208: ok 329 # SMARTS matched the SMILES molecule 208: ok 330 # SMARTS matched the SMILES molecule 208: ok 331 # SMARTS matched the SMILES molecule 208: ok 332 # SMARTS matched the SMILES molecule 208: ok 333 # SMARTS matched the SMILES molecule 208: ok 334 # SMARTS matched the SMILES molecule 208: ok 335 # SMARTS matched the SMILES molecule 208: ok 336 # SMARTS matched the SMILES molecule 208: ok 337 # SMARTS matched the SMILES molecule 208: ok 338 # SMARTS matched the SMILES molecule 208: ok 339 # SMARTS matched the SMILES molecule 208: ok 340 # SMARTS matched the SMILES molecule 208: ok 341 # SMARTS matched the SMILES molecule 208: ok 342 # SMARTS matched the SMILES molecule 208: ok 343 # SMARTS matched the SMILES molecule 208: ok 344 # SMARTS matched the SMILES molecule 208: ok 345 # SMARTS matched the SMILES molecule 208: ok 346 # SMARTS matched the SMILES molecule 208: ok 347 # SMARTS matched the SMILES molecule 208: ok 348 # SMARTS matched the SMILES molecule 208: ok 349 # SMARTS matched the SMILES molecule 208: ok 350 # SMARTS matched the SMILES molecule 208: ok 351 # SMARTS matched the SMILES molecule 208: ok 352 # SMARTS matched the SMILES molecule 208: ok 353 # SMARTS matched the SMILES molecule 208: ok 354 # SMARTS matched the SMILES molecule 208: ok 355 # SMARTS matched the SMILES molecule 208: ok 356 # SMARTS matched the SMILES molecule 208: ok 357 # SMARTS matched the SMILES molecule 208: ok 358 # SMARTS matched the SMILES molecule 208: ok 359 # SMARTS matched the SMILES molecule 208: ok 360 # SMARTS matched the SMILES molecule 208: ok 361 # SMARTS matched the SMILES molecule 208: ok 362 # SMARTS matched the SMILES molecule 208: ok 363 # SMARTS matched the SMILES molecule 208: ok 364 # SMARTS matched the SMILES molecule 208: ok 365 # SMARTS matched the SMILES molecule 208: ok 366 # SMARTS matched the SMILES molecule 208: ok 367 # SMARTS matched the SMILES molecule 208: ok 368 # SMARTS matched the SMILES molecule 208: ok 369 # SMARTS matched the SMILES molecule 208: ok 370 # SMARTS matched the SMILES molecule 208: ok 371 # SMARTS matched the SMILES molecule 208: ok 372 # SMARTS matched the SMILES molecule 208: ok 373 # SMARTS matched the SMILES molecule 208: ok 374 # SMARTS matched the SMILES molecule 208: ok 375 # SMARTS matched the SMILES molecule 208: ok 376 # SMARTS matched the SMILES molecule 208: ok 377 # SMARTS matched the SMILES molecule 208: ok 378 # SMARTS matched the SMILES molecule 208: ok 379 # SMARTS matched the SMILES molecule 208: ok 380 # SMARTS matched the SMILES molecule 208: ok 381 # SMARTS matched the SMILES molecule 208: ok 382 # SMARTS matched the SMILES molecule 208: ok 383 # SMARTS matched the SMILES molecule 208: ok 384 # SMARTS matched the SMILES molecule 208: ok 385 # SMARTS matched the SMILES molecule 208: ok 386 # SMARTS matched the SMILES molecule 208: ok 387 # SMARTS matched the SMILES molecule 208: ok 388 # SMARTS matched the SMILES molecule 208: ok 389 # SMARTS matched the SMILES molecule 208: ok 390 # SMARTS matched the SMILES molecule 208: ok 391 # SMARTS matched the SMILES molecule 208: ok 392 # SMARTS matched the SMILES molecule 208: ok 393 # SMARTS matched the SMILES molecule 208: ok 394 # SMARTS matched the SMILES molecule 208: ok 395 # SMARTS matched the SMILES molecule 208: ok 396 # SMARTS matched the SMILES molecule 208: ok 397 # SMARTS matched the SMILES molecule 208: ok 398 # SMARTS matched the SMILES molecule 208: ok 399 # SMARTS matched the SMILES molecule 208: ok 400 # SMARTS matched the SMILES molecule 208: ok 401 # SMARTS matched the SMILES molecule 208: ok 402 # SMARTS matched the SMILES molecule 208: ok 403 # SMARTS matched the SMILES molecule 208: ok 404 # SMARTS matched the SMILES molecule 208: ok 405 # SMARTS matched the SMILES molecule 208: ok 406 # SMARTS matched the SMILES molecule 208: ok 407 # SMARTS matched the SMILES molecule 208: ok 408 # SMARTS matched the SMILES molecule 208: ok 409 # SMARTS matched the SMILES molecule 208: ok 410 # SMARTS matched the SMILES molecule 208: ok 411 # SMARTS matched the SMILES molecule 208: ok 412 # SMARTS matched the SMILES molecule 208: ok 413 # SMARTS matched the SMILES molecule 208: ok 414 # SMARTS matched the SMILES molecule 208: ok 415 # SMARTS matched the SMILES molecule 208: ok 416 # SMARTS matched the SMILES molecule 208: ok 417 # SMARTS matched the SMILES molecule 208: ok 418 # SMARTS matched the SMILES molecule 208: ok 419 # SMARTS matched the SMILES molecule 208: ok 420 # SMARTS matched the SMILES molecule 208: ok 421 # SMARTS matched the SMILES molecule 208: ok 422 # SMARTS matched the SMILES molecule 208: ok 423 # SMARTS matched the SMILES molecule 208: ok 424 # SMARTS matched the SMILES molecule 208: ok 425 # SMARTS matched the SMILES molecule 208: ok 426 # SMARTS matched the SMILES molecule 208: ok 427 # SMARTS matched the SMILES molecule 208: ok 428 # SMARTS matched the SMILES molecule 208: ok 429 # SMARTS matched the SMILES molecule 208: ok 430 # SMARTS matched the SMILES molecule 208: ok 431 # SMARTS matched the SMILES molecule 208: ok 432 # SMARTS matched the SMILES molecule 208: ok 433 # SMARTS matched the SMILES molecule 208: ok 434 # SMARTS matched the SMILES molecule 208: ok 435 # SMARTS matched the SMILES molecule 208: ok 436 # SMARTS matched the SMILES molecule 208: ok 437 # SMARTS matched the SMILES molecule 208: ok 438 # SMARTS matched the SMILES molecule 208: ok 439 # SMARTS matched the SMILES molecule 208: ok 440 # SMARTS matched the SMILES molecule 208: ok 441 # SMARTS matched the SMILES molecule 208: ok 442 # SMARTS matched the SMILES molecule 208: ok 443 # SMARTS matched the SMILES molecule 208: ok 444 # SMARTS matched the SMILES molecule 208: ok 445 # SMARTS matched the SMILES molecule 208: ok 446 # SMARTS matched the SMILES molecule 208: ok 447 # SMARTS matched the SMILES molecule 208: ok 448 # SMARTS matched the SMILES molecule 208: ok 449 # SMARTS matched the SMILES molecule 208: ok 450 # SMARTS matched the SMILES molecule 208: ok 451 # SMARTS matched the SMILES molecule 208: ok 452 # SMARTS matched the SMILES molecule 208: ok 453 # SMARTS matched the SMILES molecule 208: ok 454 # SMARTS matched the SMILES molecule 208: ok 455 # SMARTS matched the SMILES molecule 208: ok 456 # SMARTS matched the SMILES molecule 208: ok 457 # SMARTS matched the SMILES molecule 208: ok 458 # SMARTS matched the SMILES molecule 208: ok 459 # SMARTS matched the SMILES molecule 208: ok 460 # SMARTS matched the SMILES molecule 208: ok 461 # SMARTS matched the SMILES molecule 208: ok 462 # SMARTS matched the SMILES molecule 208: ok 463 # SMARTS matched the SMILES molecule 208: ok 464 # SMARTS matched the SMILES molecule 208: ok 465 # SMARTS matched the SMILES molecule 208: ok 466 # SMARTS matched the SMILES molecule 208: ok 467 # SMARTS matched the SMILES molecule 208: ok 468 # SMARTS matched the SMILES molecule 208: ok 469 # SMARTS matched the SMILES molecule 208: ok 470 # SMARTS matched the SMILES molecule 208: ok 471 # SMARTS matched the SMILES molecule 208: ok 472 # SMARTS matched the SMILES molecule 208: ok 473 # SMARTS matched the SMILES molecule 208: ok 474 # SMARTS matched the SMILES molecule 208: ok 475 # SMARTS matched the SMILES molecule 208: ok 476 # SMARTS matched the SMILES molecule 208: ok 477 # SMARTS matched the SMILES molecule 208: ok 478 # SMARTS matched the SMILES molecule 208: ok 479 # SMARTS matched the SMILES molecule 208: ok 480 # SMARTS matched the SMILES molecule 208: ok 481 # SMARTS matched the SMILES molecule 208: ok 482 # SMARTS matched the SMILES molecule 208: ok 483 # SMARTS matched the SMILES molecule 208: ok 484 # SMARTS matched the SMILES molecule 208: ok 485 # SMARTS matched the SMILES molecule 208: ok 486 # SMARTS matched the SMILES molecule 208: ok 487 # SMARTS matched the SMILES molecule 208: ok 488 # SMARTS matched the SMILES molecule 208: ok 489 # SMARTS matched the SMILES molecule 208: ok 490 # SMARTS matched the SMILES molecule 208: ok 491 # SMARTS matched the SMILES molecule 208: ok 492 # SMARTS matched the SMILES molecule 208: ok 493 # SMARTS matched the SMILES molecule 208: ok 494 # SMARTS matched the SMILES molecule 208: ok 495 # SMARTS matched the SMILES molecule 208: ok 496 # SMARTS matched the SMILES molecule 208: ok 497 # SMARTS matched the SMILES molecule 208: ok 498 # SMARTS matched the SMILES molecule 208: ok 499 # SMARTS matched the SMILES molecule 208: ok 500 # SMARTS matched the SMILES molecule 208: ok 501 # SMARTS matched the SMILES molecule 208: ok 502 # SMARTS matched the SMILES molecule 208: ok 503 # SMARTS matched the SMILES molecule 208: ok 504 # SMARTS matched the SMILES molecule 208: ok 505 # SMARTS matched the SMILES molecule 208: ok 506 # SMARTS matched the SMILES molecule 208: ok 507 # SMARTS matched the SMILES molecule 208: ok 508 # SMARTS matched the SMILES molecule 208: ok 509 # SMARTS matched the SMILES molecule 208: ok 510 # SMARTS matched the SMILES molecule 208: ok 511 # SMARTS matched the SMILES molecule 208: ok 512 # SMARTS matched the SMILES molecule 208: ok 513 # SMARTS matched the SMILES molecule 208: ok 514 # SMARTS matched the SMILES molecule 208: ok 515 # SMARTS matched the SMILES molecule 208: ok 516 # SMARTS matched the SMILES molecule 208: ok 517 # SMARTS matched the SMILES molecule 208: ok 518 # SMARTS matched the SMILES molecule 208: ok 519 # SMARTS matched the SMILES molecule 208: ok 520 # SMARTS matched the SMILES molecule 208: ok 521 # SMARTS matched the SMILES molecule 208: ok 522 # SMARTS matched the SMILES molecule 208: ok 523 # SMARTS matched the SMILES molecule 208: ok 524 # SMARTS matched the SMILES molecule 208: ok 525 # SMARTS matched the SMILES molecule 208: ok 526 # SMARTS matched the SMILES molecule 208: ok 527 # SMARTS matched the SMILES molecule 208: ok 528 # SMARTS matched the SMILES molecule 208: ok 529 # SMARTS matched the SMILES molecule 208: ok 530 # SMARTS matched the SMILES molecule 208: ok 531 # SMARTS matched the SMILES molecule 208: ok 532 # SMARTS matched the SMILES molecule 208: ok 533 # SMARTS matched the SMILES molecule 208: ok 534 # SMARTS matched the SMILES molecule 208: ok 535 # SMARTS matched the SMILES molecule 208: ok 536 # SMARTS matched the SMILES molecule 208: ok 537 # SMARTS matched the SMILES molecule 208: ok 538 # SMARTS matched the SMILES molecule 208: ok 539 # SMARTS matched the SMILES molecule 208: ok 540 # SMARTS matched the SMILES molecule 208: ok 541 # SMARTS matched the SMILES molecule 208: ok 542 # SMARTS matched the SMILES molecule 208: ok 543 # SMARTS matched the SMILES molecule 208: ok 544 # SMARTS matched the SMILES molecule 208: ok 545 # SMARTS matched the SMILES molecule 208: ok 546 # SMARTS matched the SMILES molecule 208: ok 547 # SMARTS matched the SMILES molecule 208: ok 548 # SMARTS matched the SMILES molecule 208: ok 549 # SMARTS matched the SMILES molecule 208: ok 550 # SMARTS matched the SMILES molecule 208: ok 551 # SMARTS matched the SMILES molecule 208: ok 552 # SMARTS matched the SMILES molecule 208: ok 553 # SMARTS matched the SMILES molecule 208: ok 554 # SMARTS matched the SMILES molecule 208: ok 555 # SMARTS matched the SMILES molecule 208: ok 556 # SMARTS matched the SMILES molecule 208: ok 557 # SMARTS matched the SMILES molecule 208: ok 558 # SMARTS matched the SMILES molecule 208: ok 559 # SMARTS matched the SMILES molecule 208: ok 560 # SMARTS matched the SMILES molecule 208: ok 561 # SMARTS matched the SMILES molecule 208: ok 562 # SMARTS matched the SMILES molecule 208: ok 563 # SMARTS matched the SMILES molecule 208: ok 564 # SMARTS matched the SMILES molecule 208: ok 565 # SMARTS matched the SMILES molecule 208: ok 566 # SMARTS matched the SMILES molecule 208: ok 567 # SMARTS matched the SMILES molecule 208: ok 568 # SMARTS matched the SMILES molecule 208: ok 569 # SMARTS matched the SMILES molecule 208: ok 570 # SMARTS matched the SMILES molecule 208: ok 571 # SMARTS matched the SMILES molecule 208: ok 572 # SMARTS matched the SMILES molecule 208: ok 573 # SMARTS matched the SMILES molecule 208: ok 574 # SMARTS matched the SMILES molecule 208: ok 575 # SMARTS matched the SMILES molecule 208: ok 576 # SMARTS matched the SMILES molecule 208: ok 577 # SMARTS matched the SMILES molecule 208: ok 578 # SMARTS matched the SMILES molecule 208: ok 579 # SMARTS matched the SMILES molecule 208: ok 580 # SMARTS matched the SMILES molecule 208: ok 581 # SMARTS matched the SMILES molecule 208: ok 582 # SMARTS matched the SMILES molecule 208: ok 583 # SMARTS matched the SMILES molecule 208: ok 584 # SMARTS matched the SMILES molecule 208: ok 585 # SMARTS matched the SMILES molecule 208: ok 586 # SMARTS matched the SMILES molecule 208: ok 587 # SMARTS matched the SMILES molecule 208: ok 588 # SMARTS matched the SMILES molecule 208: ok 589 # SMARTS matched the SMILES molecule 208: ok 590 # SMARTS matched the SMILES molecule 208: ok 591 # SMARTS matched the SMILES molecule 208: ok 592 # SMARTS matched the SMILES molecule 208: ok 593 # SMARTS matched the SMILES molecule 208: ok 594 # SMARTS matched the SMILES molecule 208: ok 595 # SMARTS matched the SMILES molecule 208: ok 596 # SMARTS matched the SMILES molecule 208: ok 597 # SMARTS matched the SMILES molecule 208: ok 598 # SMARTS matched the SMILES molecule 208: ok 599 # SMARTS matched the SMILES molecule 208: ok 600 # SMARTS matched the SMILES molecule 208: ok 601 # SMARTS matched the SMILES molecule 208: ok 602 # SMARTS matched the SMILES molecule 208: ok 603 # SMARTS matched the SMILES molecule 208: ok 604 # SMARTS matched the SMILES molecule 208: ok 605 # SMARTS matched the SMILES molecule 208: ok 606 # SMARTS matched the SMILES molecule 208: ok 607 # SMARTS matched the SMILES molecule 208: ok 608 # SMARTS matched the SMILES molecule 208: ok 609 # SMARTS matched the SMILES molecule 208: ok 610 # SMARTS matched the SMILES molecule 208: ok 611 # SMARTS matched the SMILES molecule 208: ok 612 # SMARTS matched the SMILES molecule 208: ok 613 # SMARTS matched the SMILES molecule 208: ok 614 # SMARTS matched the SMILES molecule 208: ok 615 # SMARTS matched the SMILES molecule 208: ok 616 # SMARTS matched the SMILES molecule 208: ok 617 # SMARTS matched the SMILES molecule 208: ok 618 # SMARTS matched the SMILES molecule 208: ok 619 # SMARTS matched the SMILES molecule 208: ok 620 # SMARTS matched the SMILES molecule 208: ok 621 # SMARTS matched the SMILES molecule 208: ok 622 # SMARTS matched the SMILES molecule 208: ok 623 # SMARTS matched the SMILES molecule 208: ok 624 # SMARTS matched the SMILES molecule 208: ok 625 # SMARTS matched the SMILES molecule 208: ok 626 # SMARTS matched the SMILES molecule 208: ok 627 # SMARTS matched the SMILES molecule 208: ok 628 # SMARTS matched the SMILES molecule 208: ok 629 # SMARTS matched the SMILES molecule 208: ok 630 # SMARTS matched the SMILES molecule 208: ok 631 # SMARTS matched the SMILES molecule 208: ok 632 # SMARTS matched the SMILES molecule 208: ok 633 # SMARTS matched the SMILES molecule 208: ok 634 # SMARTS matched the SMILES molecule 208: ok 635 # SMARTS matched the SMILES molecule 208: ok 636 # SMARTS matched the SMILES molecule 208: ok 637 # SMARTS matched the SMILES molecule 208: ok 638 # SMARTS matched the SMILES molecule 208: ok 639 # SMARTS matched the SMILES molecule 208: ok 640 # SMARTS matched the SMILES molecule 208: ok 641 # SMARTS matched the SMILES molecule 208: ok 642 # SMARTS matched the SMILES molecule 208: ok 643 # SMARTS matched the SMILES molecule 208: ok 644 # SMARTS matched the SMILES molecule 208: ok 645 # SMARTS matched the SMILES molecule 208: ok 646 # SMARTS matched the SMILES molecule 208: ok 647 # SMARTS matched the SMILES molecule 208: ok 648 # SMARTS matched the SMILES molecule 208: ok 649 # SMARTS matched the SMILES molecule 208: ok 650 # SMARTS matched the SMILES molecule 208: ok 651 # SMARTS matched the SMILES molecule 208: ok 652 # SMARTS matched the SMILES molecule 208: ok 653 # SMARTS matched the SMILES molecule 208: ok 654 # SMARTS matched the SMILES molecule 208: ok 655 # SMARTS matched the SMILES molecule 208: ok 656 # SMARTS matched the SMILES molecule 208: ok 657 # SMARTS matched the SMILES molecule 208: ok 658 # SMARTS matched the SMILES molecule 208: ok 659 # SMARTS matched the SMILES molecule 208: ok 660 # SMARTS matched the SMILES molecule 208: ok 661 # SMARTS matched the SMILES molecule 208: ok 662 # SMARTS matched the SMILES molecule 208: ok 663 # SMARTS matched the SMILES molecule 208: ok 664 # SMARTS matched the SMILES molecule 208: ok 665 # SMARTS matched the SMILES molecule 208: ok 666 # SMARTS matched the SMILES molecule 208: ok 667 # SMARTS matched the SMILES molecule 208: ok 668 # SMARTS matched the SMILES molecule 208: ok 669 # SMARTS matched the SMILES molecule 208: ok 670 # SMARTS matched the SMILES molecule 208: ok 671 # SMARTS matched the SMILES molecule 208: ok 672 # SMARTS matched the SMILES molecule 208: ok 673 # SMARTS matched the SMILES molecule 208: ok 674 # SMARTS matched the SMILES molecule 208: ok 675 # SMARTS matched the SMILES molecule 208: ok 676 # SMARTS matched the SMILES molecule 208: ok 677 # SMARTS matched the SMILES molecule 208: ok 678 # SMARTS matched the SMILES molecule 208: ok 679 # SMARTS matched the SMILES molecule 208: ok 680 # SMARTS matched the SMILES molecule 208: ok 681 # SMARTS matched the SMILES molecule 208: ok 682 # SMARTS matched the SMILES molecule 208: ok 683 # SMARTS matched the SMILES molecule 208: ok 684 # SMARTS matched the SMILES molecule 208: ok 685 # SMARTS matched the SMILES molecule 208: ok 686 # SMARTS matched the SMILES molecule 208: ok 687 # SMARTS matched the SMILES molecule 208: ok 688 # SMARTS matched the SMILES molecule 208: ok 689 # SMARTS matched the SMILES molecule 208: ok 690 # SMARTS matched the SMILES molecule 208: ok 691 # SMARTS matched the SMILES molecule 208: ok 692 # SMARTS matched the SMILES molecule 208: ok 693 # SMARTS matched the SMILES molecule 208: ok 694 # SMARTS matched the SMILES molecule 208: ok 695 # SMARTS matched the SMILES molecule 208: ok 696 # SMARTS matched the SMILES molecule 208: ok 697 # SMARTS matched the SMILES molecule 208: ok 698 # SMARTS matched the SMILES molecule 208: ok 699 # SMARTS matched the SMILES molecule 208: ok 700 # SMARTS matched the SMILES molecule 208: ok 701 # SMARTS matched the SMILES molecule 208: ok 702 # SMARTS matched the SMILES molecule 208: ok 703 # SMARTS matched the SMILES molecule 208: ok 704 # SMARTS matched the SMILES molecule 208: ok 705 # SMARTS matched the SMILES molecule 208: ok 706 # SMARTS matched the SMILES molecule 208: ok 707 # SMARTS matched the SMILES molecule 208: ok 708 # SMARTS matched the SMILES molecule 208: ok 709 # SMARTS matched the SMILES molecule 208: ok 710 # SMARTS matched the SMILES molecule 208: ok 711 # SMARTS matched the SMILES molecule 208: ok 712 # SMARTS matched the SMILES molecule 208: ok 713 # SMARTS matched the SMILES molecule 208: ok 714 # SMARTS matched the SMILES molecule 208: ok 715 # SMARTS matched the SMILES molecule 208: ok 716 # SMARTS matched the SMILES molecule 208: ok 717 # SMARTS matched the SMILES molecule 208: ok 718 # SMARTS matched the SMILES molecule 208: ok 719 # SMARTS matched the SMILES molecule 208: ok 720 # SMARTS matched the SMILES molecule 208: ok 721 # SMARTS matched the SMILES molecule 208: ok 722 # SMARTS matched the SMILES molecule 208: ok 723 # SMARTS matched the SMILES molecule 208: ok 724 # SMARTS matched the SMILES molecule 208: ok 725 # SMARTS matched the SMILES molecule 208: ok 726 # SMARTS matched the SMILES molecule 208: ok 727 # SMARTS matched the SMILES molecule 208: ok 728 # SMARTS matched the SMILES molecule 208: ok 729 # SMARTS matched the SMILES molecule 208: ok 730 # SMARTS matched the SMILES molecule 208: ok 731 # SMARTS matched the SMILES molecule 208: ok 732 # SMARTS matched the SMILES molecule 208: ok 733 # SMARTS matched the SMILES molecule 208: ok 734 # SMARTS matched the SMILES molecule 208: ok 735 # SMARTS matched the SMILES molecule 208: ok 736 # SMARTS matched the SMILES molecule 208: ok 737 # SMARTS matched the SMILES molecule 208: ok 738 # SMARTS matched the SMILES molecule 208: ok 739 # SMARTS matched the SMILES molecule 208: ok 740 # SMARTS matched the SMILES molecule 208: ok 741 # SMARTS matched the SMILES molecule 208: ok 742 # SMARTS matched the SMILES molecule 208: ok 743 # SMARTS matched the SMILES molecule 208: ok 744 # SMARTS matched the SMILES molecule 208: ok 745 # SMARTS matched the SMILES molecule 208: ok 746 # SMARTS matched the SMILES molecule 208: ok 747 # SMARTS matched the SMILES molecule 208: ok 748 # SMARTS matched the SMILES molecule 208: ok 749 # SMARTS matched the SMILES molecule 208: ok 750 # SMARTS matched the SMILES molecule 208: ok 751 # SMARTS matched the SMILES molecule 208: ok 752 # SMARTS matched the SMILES molecule 208: ok 753 # SMARTS matched the SMILES molecule 208: ok 754 # SMARTS matched the SMILES molecule 208: ok 755 # SMARTS matched the SMILES molecule 208: ok 756 # SMARTS matched the SMILES molecule 208: ok 757 # SMARTS matched the SMILES molecule 208: ok 758 # SMARTS matched the SMILES molecule 208: ok 759 # SMARTS matched the SMILES molecule 208: ok 760 # SMARTS matched the SMILES molecule 208: ok 761 # SMARTS matched the SMILES molecule 208: ok 762 # SMARTS matched the SMILES molecule 208: ok 763 # SMARTS matched the SMILES molecule 208: ok 764 # SMARTS matched the SMILES molecule 208: ok 765 # SMARTS matched the SMILES molecule 208: ok 766 # SMARTS matched the SMILES molecule 208: ok 767 # SMARTS matched the SMILES molecule 208: ok 768 # SMARTS matched the SMILES molecule 208: ok 769 # SMARTS matched the SMILES molecule 208: ok 770 # SMARTS matched the SMILES molecule 208: ok 771 # SMARTS matched the SMILES molecule 208: ok 772 # SMARTS matched the SMILES molecule 208: ok 773 # SMARTS matched the SMILES molecule 208: ok 774 # SMARTS matched the SMILES molecule 208: ok 775 # SMARTS matched the SMILES molecule 208: ok 776 # SMARTS matched the SMILES molecule 208: ok 777 # SMARTS matched the SMILES molecule 208: ok 778 # SMARTS matched the SMILES molecule 208: ok 779 # SMARTS matched the SMILES molecule 208: ok 780 # SMARTS matched the SMILES molecule 208: ok 781 # SMARTS matched the SMILES molecule 208: ok 782 # SMARTS matched the SMILES molecule 208: ok 783 # SMARTS matched the SMILES molecule 208: ok 784 # SMARTS matched the SMILES molecule 208: ok 785 # SMARTS matched the SMILES molecule 208: ok 786 # SMARTS matched the SMILES molecule 208: ok 787 # SMARTS matched the SMILES molecule 208: ok 788 # SMARTS matched the SMILES molecule 208: ok 789 # SMARTS matched the SMILES molecule 208: ok 790 # SMARTS matched the SMILES molecule 208: ok 791 # SMARTS matched the SMILES molecule 208: ok 792 # SMARTS matched the SMILES molecule 208: ok 793 # SMARTS matched the SMILES molecule 208: ok 794 # SMARTS matched the SMILES molecule 208: ok 795 # SMARTS matched the SMILES molecule 208: ok 796 # SMARTS matched the SMILES molecule 208: ok 797 # SMARTS matched the SMILES molecule 208: ok 798 # SMARTS matched the SMILES molecule 208: ok 799 # SMARTS matched the SMILES molecule 208: ok 800 # SMARTS matched the SMILES molecule 208: ok 801 # SMARTS matched the SMILES molecule 208: ok 802 # SMARTS matched the SMILES molecule 208: ok 803 # SMARTS matched the SMILES molecule 208: ok 804 # SMARTS matched the SMILES molecule 208: ok 805 # SMARTS matched the SMILES molecule 208: ok 806 # SMARTS matched the SMILES molecule 208: ok 807 # SMARTS matched the SMILES molecule 208: ok 808 # SMARTS matched the SMILES molecule 208: ok 809 # SMARTS matched the SMILES molecule 208: ok 810 # SMARTS matched the SMILES molecule 208: ok 811 # SMARTS matched the SMILES molecule 208: ok 812 # SMARTS matched the SMILES molecule 208: ok 813 # SMARTS matched the SMILES molecule 208: ok 814 # SMARTS matched the SMILES molecule 208: ok 815 # SMARTS matched the SMILES molecule 208: ok 816 # SMARTS matched the SMILES molecule 208: ok 817 # SMARTS matched the SMILES molecule 208: ok 818 # SMARTS matched the SMILES molecule 208: ok 819 # SMARTS matched the SMILES molecule 208: ok 820 # SMARTS matched the SMILES molecule 208: ok 821 # SMARTS matched the SMILES molecule 208: ok 822 # SMARTS matched the SMILES molecule 208: ok 823 # SMARTS matched the SMILES molecule 208: ok 824 # SMARTS matched the SMILES molecule 208: ok 825 # SMARTS matched the SMILES molecule 208: ok 826 # SMARTS matched the SMILES molecule 208: ok 827 # SMARTS matched the SMILES molecule 208: ok 828 # SMARTS matched the SMILES molecule 208: ok 829 # SMARTS matched the SMILES molecule 208: ok 830 # SMARTS matched the SMILES molecule 208: ok 831 # SMARTS matched the SMILES molecule 208: ok 832 # SMARTS matched the SMILES molecule 208: ok 833 # SMARTS matched the SMILES molecule 208: ok 834 # SMARTS matched the SMILES molecule 208: ok 835 # SMARTS matched the SMILES molecule 208: ok 836 # SMARTS matched the SMILES molecule 208: ok 837 # SMARTS matched the SMILES molecule 208: ok 838 # SMARTS matched the SMILES molecule 208: ok 839 # SMARTS matched the SMILES molecule 208: ok 840 # SMARTS matched the SMILES molecule 208: ok 841 # SMARTS matched the SMILES molecule 208: ok 842 # SMARTS matched the SMILES molecule 208: ok 843 # SMARTS matched the SMILES molecule 208: ok 844 # SMARTS matched the SMILES molecule 208: ok 845 # SMARTS matched the SMILES molecule 208: ok 846 # SMARTS matched the SMILES molecule 208: ok 847 # SMARTS matched the SMILES molecule 208: ok 848 # SMARTS matched the SMILES molecule 208: ok 849 # SMARTS matched the SMILES molecule 208: ok 850 # SMARTS matched the SMILES molecule 208: ok 851 # SMARTS matched the SMILES molecule 208: ok 852 # SMARTS matched the SMILES molecule 208: ok 853 # SMARTS matched the SMILES molecule 208: ok 854 # SMARTS matched the SMILES molecule 208: ok 855 # SMARTS matched the SMILES molecule 208: ok 856 # SMARTS matched the SMILES molecule 208: ok 857 # SMARTS matched the SMILES molecule 208: ok 858 # SMARTS matched the SMILES molecule 208: ok 859 # SMARTS matched the SMILES molecule 208: ok 860 # SMARTS matched the SMILES molecule 208: ok 861 # SMARTS matched the SMILES molecule 208: ok 862 # SMARTS matched the SMILES molecule 208: ok 863 # SMARTS matched the SMILES molecule 208: ok 864 # SMARTS matched the SMILES molecule 208: ok 865 # SMARTS matched the SMILES molecule 208: ok 866 # SMARTS matched the SMILES molecule 208: ok 867 # SMARTS matched the SMILES molecule 208: ok 868 # SMARTS matched the SMILES molecule 208: ok 869 # SMARTS matched the SMILES molecule 208: ok 870 # SMARTS matched the SMILES molecule 208: ok 871 # SMARTS matched the SMILES molecule 208: ok 872 # SMARTS matched the SMILES molecule 208: ok 873 # SMARTS matched the SMILES molecule 208: ok 874 # SMARTS matched the SMILES molecule 208: ok 875 # SMARTS matched the SMILES molecule 208: ok 876 # SMARTS matched the SMILES molecule 208: ok 877 # SMARTS matched the SMILES molecule 208: ok 878 # SMARTS matched the SMILES molecule 208: ok 879 # SMARTS matched the SMILES molecule 208: ok 880 # SMARTS matched the SMILES molecule 208: ok 881 # SMARTS matched the SMILES molecule 208: ok 882 # SMARTS matched the SMILES molecule 208: ok 883 # SMARTS matched the SMILES molecule 208: ok 884 # SMARTS matched the SMILES molecule 208: ok 885 # SMARTS matched the SMILES molecule 208: ok 886 # SMARTS matched the SMILES molecule 208: ok 887 # SMARTS matched the SMILES molecule 208: ok 888 # SMARTS matched the SMILES molecule 208: ok 889 # SMARTS matched the SMILES molecule 208: ok 890 # SMARTS matched the SMILES molecule 208: ok 891 # SMARTS matched the SMILES molecule 208: ok 892 # SMARTS matched the SMILES molecule 208: ok 893 # SMARTS matched the SMILES molecule 208: ok 894 # SMARTS matched the SMILES molecule 208: ok 895 # SMARTS matched the SMILES molecule 208: ok 896 # SMARTS matched the SMILES molecule 208: ok 897 # SMARTS matched the SMILES molecule 208: ok 898 # SMARTS matched the SMILES molecule 208: ok 899 # SMARTS matched the SMILES molecule 208: ok 900 # SMARTS matched the SMILES molecule 208: ok 901 # SMARTS matched the SMILES molecule 208: ok 902 # SMARTS matched the SMILES molecule 208: ok 903 # SMARTS matched the SMILES molecule 208: ok 904 # SMARTS matched the SMILES molecule 208: ok 905 # SMARTS matched the SMILES molecule 208: ok 906 # SMARTS matched the SMILES molecule 208: ok 907 # SMARTS matched the SMILES molecule 208: ok 908 # SMARTS matched the SMILES molecule 208: ok 909 # SMARTS matched the SMILES molecule 208: ok 910 # SMARTS matched the SMILES molecule 208: ok 911 # SMARTS matched the SMILES molecule 208: ok 912 # SMARTS matched the SMILES molecule 208: ok 913 # SMARTS matched the SMILES molecule 208: ok 914 # SMARTS matched the SMILES molecule 208: ok 915 # SMARTS matched the SMILES molecule 208: ok 916 # SMARTS matched the SMILES molecule 208: ok 917 # SMARTS matched the SMILES molecule 208: ok 918 # SMARTS matched the SMILES molecule 208: ok 919 # SMARTS matched the SMILES molecule 208: ok 920 # SMARTS matched the SMILES molecule 208: ok 921 # SMARTS matched the SMILES molecule 208: ok 922 # SMARTS matched the SMILES molecule 208: ok 923 # SMARTS matched the SMILES molecule 208: ok 924 # SMARTS matched the SMILES molecule 208: ok 925 # SMARTS matched the SMILES molecule 208: ok 926 # SMARTS matched the SMILES molecule 208: ok 927 # SMARTS matched the SMILES molecule 208: ok 928 # SMARTS matched the SMILES molecule 208: ok 929 # SMARTS matched the SMILES molecule 208: ok 930 # SMARTS matched the SMILES molecule 208: ok 931 # SMARTS matched the SMILES molecule 208: ok 932 # SMARTS matched the SMILES molecule 213: ============================== 213: *** Open Babel Warning in InChI code 213: #6 :Accepted unusual valence(s): C(3); 213: ============================== 213: *** Open Babel Warning in InChI code 213: #8 :Salt was disconnected; 213: ============================== 213: *** Open Babel Warning in InChI code 213: #30 :Salt was disconnected; 213: 1..34 213: # molecules converted 213: ok 1 # InChI matched expected 213: ok 2 # InChI matched expected 213: ok 3 # InChI matched expected 213: ok 4 # InChI matched expected 213: ok 5 # InChI matched expected 213: ok 6 # InChI matched expected 213: ok 7 # InChI matched expected 213: ok 8 # InChI matched expected 213: ok 9 # InChI matched expected 213: ok 10 # InChI matched expected 213: ok 11 # InChI matched expected 213: ok 12 # InChI matched expected 213: ok 13 # InChI matched expected 213: ok 14 # InChI matched expected 213: ok 15 # InChI matched expected 213: ok 16 # InChI matched expected 213: ok 17 # InChI matched expected 213: ok 18 # InChI matched expected 213: ok 19 # InChI matched expected 213: ok 20 # InChI matched expected 213: ok 21 # InChI matched expected 213: ok 22 # InChI matched expected 213: ok 23 # InChI matched expected 213: ok 24 # InChI matched expected 213: ok 25 # InChI matched expected 213: ok 26 # InChI matched expected 213: ok 27 # InChI matched expected 213: ok 28 # InChI matched expected 213: ok 29 # InChI matched expected 213: ok 30 # InChI matched expected 213: ok 31 # InChI matched expected 213: ok 32 # InChI matched expected 213: ok 33 # InChI matched expected 213: ok 34 # InChI matched expected 213: 34 molecules compared 213: # 0 # empty molecules skipped 213: 0 failures 212/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.06 sec test 214 Start 214: pytest_babel 214: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pytest_babel.cmake" 214: Working Directory: /<>/builddir/test 214: Test timeout computed to be: 1500 208: ok 933 # SMARTS matched the SMILES molecule 208: ok 934 # SMARTS matched the SMILES molecule 208: ok 935 # SMARTS matched the SMILES molecule 208: ok 936 # SMARTS matched the SMILES molecule 208: ok 937 # SMARTS matched the SMILES molecule 208: ok 938 # SMARTS matched the SMILES molecule 208: ok 939 # SMARTS matched the SMILES molecule 208: ok 940 # SMARTS matched the SMILES molecule 208: ok 941 # SMARTS matched the SMILES molecule 208: ok 942 # SMARTS matched the SMILES molecule 208: ok 943 # SMARTS matched the SMILES molecule 208: ok 944 # SMARTS matched the SMILES molecule 208: ok 945 # SMARTS matched the SMILES molecule 208: ok 946 # SMARTS matched the SMILES molecule 208: ok 947 # SMARTS matched the SMILES molecule 208: ok 948 # SMARTS matched the SMILES molecule 208: ok 949 # SMARTS matched the SMILES molecule 208: ok 950 # SMARTS matched the SMILES molecule 208: ok 951 # SMARTS matched the SMILES molecule 208: ok 952 # SMARTS matched the SMILES molecule 208: ok 953 # SMARTS matched the SMILES molecule 208: ok 954 # SMARTS matched the SMILES molecule 208: ok 955 # SMARTS matched the SMILES molecule 208: ok 956 # SMARTS matched the SMILES molecule 208: ok 957 # SMARTS matched the SMILES molecule 208: ok 958 # SMARTS matched the SMILES molecule 208: ok 959 # SMARTS matched the SMILES molecule 208: ok 960 # SMARTS matched the SMILES molecule 208: ok 961 # SMARTS matched the SMILES molecule 208: ok 962 # SMARTS matched the SMILES molecule 208: ok 963 # SMARTS matched the SMILES molecule 208: ok 964 # SMARTS matched the SMILES molecule 208: ok 965 # SMARTS matched the SMILES molecule 208: ok 966 # SMARTS matched the SMILES molecule 208: ok 967 # SMARTS matched the SMILES molecule 208: ok 968 # SMARTS matched the SMILES molecule 208: ok 969 # SMARTS matched the SMILES molecule 208: ok 970 # SMARTS matched the SMILES molecule 208: ok 971 # SMARTS matched the SMILES molecule 208: ok 972 # SMARTS matched the SMILES molecule 208: ok 973 # SMARTS matched the SMILES molecule 208: ok 974 # SMARTS matched the SMILES molecule 208: ok 975 # SMARTS matched the SMILES molecule 208: ok 976 # SMARTS matched the SMILES molecule 208: ok 977 # SMARTS matched the SMILES molecule 208: ok 978 # SMARTS matched the SMILES molecule 208: ok 979 # SMARTS matched the SMILES molecule 208: ok 980 # SMARTS matched the SMILES molecule 208: ok 981 # SMARTS matched the SMILES molecule 208: ok 982 # SMARTS matched the SMILES molecule 208: ok 983 # SMARTS matched the SMILES molecule 208: ok 984 # SMARTS matched the SMILES molecule 208: ok 985 # SMARTS matched the SMILES molecule 208: ok 986 # SMARTS matched the SMILES molecule 208: ok 987 # SMARTS matched the SMILES molecule 208: ok 988 # SMARTS matched the SMILES molecule 208: ok 989 # SMARTS matched the SMILES molecule 208: ok 990 # SMARTS matched the SMILES molecule 208: ok 991 # SMARTS matched the SMILES molecule 208: ok 992 # SMARTS matched the SMILES molecule 208: ok 993 # SMARTS matched the SMILES molecule 208: ok 994 # SMARTS matched the SMILES molecule 208: 1..994 213/229 Test #208: test_smilesmatch_1 ............... Passed 0.47 sec test 215 Start 215: pytest_sym 215: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pytest_sym.cmake" 215: Working Directory: /<>/builddir/test 215: Test timeout computed to be: 1500 214: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 215: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 214: /<>/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' 214: """Test OpenBabel executables from Python 214: /<>/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' 214: pat = "(-?\d.*) molecule(?:s?) converted" 214: ......./usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stdin = io.open(p2cwrite, 'wb', bufsize) 214: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stdout = io.open(c2pread, 'rb', bufsize) 214: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stderr = io.open(errread, 'rb', bufsize) 214: ...... 214: ---------------------------------------------------------------------- 214: Ran 13 tests in 7.940s 214: 214: OK 214: 214/229 Test #214: pytest_babel ..................... Passed 8.07 sec test 216 Start 216: pytest_smartssym 216: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pytest_smartssym.cmake" 216: Working Directory: /<>/builddir/test 216: Test timeout computed to be: 1500 216: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 216: /<>/test/testsmartssym.py:1: SyntaxWarning: invalid escape sequence '\P' 216: """Test OpenBabel executables from Python 216: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stdin = io.open(p2cwrite, 'wb', bufsize) 216: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stdout = io.open(c2pread, 'rb', bufsize) 216: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stderr = io.open(errread, 'rb', bufsize) 216: .... 216: ---------------------------------------------------------------------- 216: Ran 4 tests in 2.916s 216: 216: OK 216: 215/229 Test #216: pytest_smartssym ................. Passed 3.06 sec test 217 Start 217: pytest_fastsearch 217: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pytest_fastsearch.cmake" 217: Working Directory: /<>/builddir/test 217: Test timeout computed to be: 1500 217: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 217: /<>/test/testfastsearch.py:1: SyntaxWarning: invalid escape sequence '\P' 217: """Test OpenBabel executables from Python 217: /<>/test/testfastsearch.py:30: SyntaxWarning: invalid escape sequence '\C' 217: smiles = """C12(C(N(C(=O)C)c3c2cccc3)=O)Nc2c(ccc(c2N1)OCCCC)OCCCC 217: . 217: ---------------------------------------------------------------------- 217: Ran 1 test in 0.217s 217: 217: OK 217: 216/229 Test #217: pytest_fastsearch ................ Passed 0.36 sec test 218 Start 218: pytest_distgeom 218: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pytest_distgeom.cmake" 218: Working Directory: /<>/builddir/test 218: Test timeout computed to be: 1500 218: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 215: /<>/test/testsym.py:1: SyntaxWarning: invalid escape sequence '\P' 215: """Test OpenBabel executables from Python 215: /<>/test/testsym.py:97: SyntaxWarning: invalid escape sequence '\C' 215: "C(=C\C=C/Br)/Cl", 215: /<>/test/testsym.py:98: SyntaxWarning: invalid escape sequence '\B' 215: "Cl/C=C/C=C\Br", 215: /<>/test/testsym.py:99: SyntaxWarning: invalid escape sequence '\C' 215: "Br/C=C\C=C\Cl", 215: /<>/test/testsym.py:100: SyntaxWarning: invalid escape sequence '\C' 215: "C(=C\Cl)/C=C\Br", 215: /<>/test/testsym.py:101: SyntaxWarning: invalid escape sequence '\C' 215: "C(=C\C=C\Cl)\Br", 215: /<>/test/testsym.py:102: SyntaxWarning: invalid escape sequence '\B' 215: "C(=C\Br)\C=C\Cl" 215: /<>/test/testsym.py:343: SyntaxWarning: invalid escape sequence '\C' 215: test_smiles = "C=C\C=C/c1ccccc1" 215: /<>/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' 215: """Test OpenBabel executables from Python 215: /<>/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' 215: pat = "(-?\d.*) molecule(?:s?) converted" 215: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 215: self.stdin = io.open(p2cwrite, 'wb', bufsize) 215: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 215: self.stdout = io.open(c2pread, 'rb', bufsize) 215: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 215: self.stderr = io.open(errread, 'rb', bufsize) 215: .......................... 215: ---------------------------------------------------------------------- 215: Ran 26 tests in 42.801s 215: 215: OK 215: 217/229 Test #215: pytest_sym ....................... Passed 42.92 sec test 219 Start 219: pytest_unique 219: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pytest_unique.cmake" 219: Working Directory: /<>/builddir/test 219: Test timeout computed to be: 1500 219: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 219: /<>/test/testunique.py:1: SyntaxWarning: invalid escape sequence '\P' 219: """Test OpenBabel executables from Python 219: /<>/test/testunique.py:26: SyntaxWarning: invalid escape sequence '\F' 219: self.smiles = """C methane 219: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stdin = io.open(p2cwrite, 'wb', bufsize) 219: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stdout = io.open(c2pread, 'rb', bufsize) 219: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stderr = io.open(errread, 'rb', bufsize) 219: . 219: ---------------------------------------------------------------------- 219: Ran 1 test in 0.645s 219: 219: OK 219: 218/229 Test #219: pytest_unique .................... Passed 0.77 sec test 220 Start 220: pytest_kekule 220: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pytest_kekule.cmake" 220: Working Directory: /<>/builddir/test 220: Test timeout computed to be: 1500 220: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 220: /<>/test/testkekule.py:1: SyntaxWarning: invalid escape sequence '\P' 220: """Test OpenBabel executables from Python 220: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stdin = io.open(p2cwrite, 'wb', bufsize) 220: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stdout = io.open(c2pread, 'rb', bufsize) 220: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stderr = io.open(errread, 'rb', bufsize) 220: ... 220: ---------------------------------------------------------------------- 220: Ran 3 tests in 1.744s 220: 220: OK 220: 219/229 Test #220: pytest_kekule .................... Passed 1.91 sec test 221 Start 221: pytest_pdbformat 221: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pytest_pdbformat.cmake" 221: Working Directory: /<>/builddir/test 221: Test timeout computed to be: 1500 221: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 221: /<>/test/testpdbformat.py:1: SyntaxWarning: invalid escape sequence '\P' 221: """Test OpenBabel executables from Python 221: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stdin = io.open(p2cwrite, 'wb', bufsize) 221: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stdout = io.open(c2pread, 'rb', bufsize) 221: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stderr = io.open(errread, 'rb', bufsize) 221: . 221: ---------------------------------------------------------------------- 221: Ran 1 test in 0.062s 221: 221: OK 221: 220/229 Test #221: pytest_pdbformat ................. Passed 0.18 sec test 222 Start 222: pytest_RInChI 222: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pytest_RInChI.cmake" 222: Working Directory: /<>/builddir/test 222: Test timeout computed to be: 1500 222: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 222: /<>/test/testRInChI.py:1: SyntaxWarning: invalid escape sequence '\P' 222: """Test OpenBabel executables from Python 222: .. 222: ---------------------------------------------------------------------- 222: Ran 2 tests in 2.817s 222: 222: OK 222: 221/229 Test #222: pytest_RInChI .................... Passed 2.91 sec test 223 Start 223: pybindtest_bindings 223: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pybindtest_bindings.cmake" 223: Working Directory: /<>/builddir/test 223: Test timeout computed to be: 1500 223: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 223: /<>/test/testbindings.py:1: SyntaxWarning: invalid escape sequence '\P' 223: """Test OpenBabel Python bindings 223: ...============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ....============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ..============================== 223: *** Open Babel Warning in IsValid 223: The molecule is not marked as a reaction. Use SetIsReaction(). 223: ============================== 223: *** Open Babel Warning in IsValid 223: Reaction roles should be in the range 0 to 3 inclusive. 223: ============================== 223: *** Open Babel Warning in IsValid 223: Reaction component Ids should all be non-zero positive integers. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains an atom that is missing a reaction component Id. Use SetComponentId(). 223: ============================== 223: *** Open Babel Warning in IsValid 223: A reaction component Id has been stored using a data type that is not an OBPairInteger. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role. 223: ...........============================== 223: *** Open Babel Warning in ReadMolecule 223: WARNING: Problem interpreting the valence field of an atom 223: The valence field specifies a valence 0 that is 223: less than the observed explicit valence 1. 223: 223: .============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ..........============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character '#' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: Element number must be <= 255) 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character '#' which is invalid 223: ..============================== 223: *** Open Babel Warning in ParseRingBond 223: Warning: Tetrahedral stereo specified for atom with more than 4 connections. 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Failed to kekulize aromatic SMILES 223: 223: ....============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: The atom class following : must be a number 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Warning in ParseRingBond 223: Two digits expected after % 223: ============================== 223: *** Open Babel Warning in ParseRingBond 223: Matching close parenthesis not found for ring closure number 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ..........============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ...============================== 223: *** Open Babel Warning in ReadMolecule 223: Ignoring mass difference field for explicit hydrogen isotope. 223: 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Ignoring mass difference field for explicit hydrogen isotope. 223: 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Invalid value for mass difference. It should be between -3 and 4. 223: 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Invalid value for mass difference. It should be between -3 and 4. 223: 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0 223: ..============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ...============================== 223: *** Open Babel Warning in GetSmilesElement 223: Isotope value larger than 9999. Ignoring value. 223: ..============================== 223: *** Open Babel Warning in ParseComplex 223: Square planar stereochemistry must be one of SP1, SP2 or SP3 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Square planar stereochemistry must be one of SP1, SP2 or SP3 223: ============================== 223: *** Open Babel Warning in InsertSquarePlanarRef 223: Warning: Square planar stereo specified for atom with more than 4 connections. 223: ============================== 223: *** Open Babel Warning in InsertSquarePlanarRef 223: Warning: Square planar stereo specified for atom with more than 4 connections. 223: ..... 223: ---------------------------------------------------------------------- 223: Ran 62 tests in 0.511s 223: 223: OK 223: 222/229 Test #223: pybindtest_bindings .............. Passed 0.91 sec test 224 Start 224: pybindtest__pybel 224: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pybindtest__pybel.cmake" 224: Working Directory: /<>/builddir/test 224: Test timeout computed to be: 1500 224: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 224: /<>/test/test_pybel.py:1: SyntaxWarning: invalid escape sequence '\P' 224: """Test OpenBabel Python bindings 224: /<>/test/testbindings.py:1: SyntaxWarning: invalid escape sequence '\P' 224: """Test OpenBabel Python bindings 224: .........................============================== 224: *** Open Babel Warning in WriteMolecule 224: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 224: .....============================== 224: *** Open Babel Error in SMARTSError 224: SMARTS Error: 224: [#NOEL][#NOEL] 224: ^ 224: 224: .... 224: ---------------------------------------------------------------------- 224: Ran 34 tests in 4.170s 224: 224: OK 224: 223/229 Test #224: pybindtest__pybel ................ Passed 4.47 sec test 225 Start 225: pybindtest_example 225: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pybindtest_example.cmake" 225: Working Directory: /<>/builddir/test 225: Test timeout computed to be: 1500 225: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 225: /<>/test/testexample.py:1: SyntaxWarning: invalid escape sequence '\P' 225: """Example test that uses the OpenBabel Python bindings 225: .. 225: ---------------------------------------------------------------------- 225: Ran 2 tests in 0.001s 225: 225: OK 225: 224/229 Test #225: pybindtest_example ............... Passed 0.23 sec test 226 Start 226: pybindtest_obconv_writers 226: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pybindtest_obconv_writers.cmake" 226: Working Directory: /<>/builddir/test 226: Test timeout computed to be: 1500 226: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 226: ............................................................................................................................................. 226: ---------------------------------------------------------------------- 226: Ran 141 tests in 0.174s 226: 226: OK 226: 225/229 Test #226: pybindtest_obconv_writers ........ Passed 0.44 sec test 227 Start 227: pybindtest_cdjsonformat 227: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pybindtest_cdjsonformat.cmake" 227: Working Directory: /<>/builddir/test 227: Test timeout computed to be: 1500 227: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 227: /<>/test/testcdjsonformat.py:1: SyntaxWarning: invalid escape sequence '\P' 227: """Test ChemDoodle JSON format using the OpenBabel Python bindings 227: .......... 227: ---------------------------------------------------------------------- 227: Ran 10 tests in 0.009s 227: 227: OK 227: 226/229 Test #227: pybindtest_cdjsonformat .......... Passed 0.26 sec test 228 Start 228: pybindtest_pcjsonformat 228: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pybindtest_pcjsonformat.cmake" 228: Working Directory: /<>/builddir/test 228: Test timeout computed to be: 1500 228: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 228: /<>/test/testpcjsonformat.py:1: SyntaxWarning: invalid escape sequence '\P' 228: """Test PubChem JSON format using the OpenBabel Python bindings 228: ................. 228: ---------------------------------------------------------------------- 228: Ran 17 tests in 0.026s 228: 228: OK 228: 227/229 Test #228: pybindtest_pcjsonformat .......... Passed 0.28 sec test 229 Start 229: pybindtest_roundtrip 229: Test command: /usr/bin/cmake "-P" "/<>/builddir/test/pybindtest_roundtrip.cmake" 229: Working Directory: /<>/builddir/test 229: Test timeout computed to be: 1500 229: /<>/scripts/python:/<>/builddir/lib/x86_64-linux-gnu 218: /<>/test/testdistgeom.py:1: SyntaxWarning: invalid escape sequence '\P' 218: """Test OpenBabel executables from Python 218: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 218: self.stdin = io.open(p2cwrite, 'wb', bufsize) 218: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 218: self.stdout = io.open(c2pread, 'rb', bufsize) 218: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 218: self.stderr = io.open(errread, 'rb', bufsize) 218: . 218: ---------------------------------------------------------------------- 218: Ran 1 test in 219.694s 218: 218: OK 218: 228/229 Test #218: pytest_distgeom .................. Passed 219.86 sec 229: /<>/test/testroundtrip.py:1: SyntaxWarning: invalid escape sequence '\P' 229: """Test the ability of openbabel to roundtrip various properties 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: /usr/lib/python3.12/multiprocessing/pool.py:268: ResourceWarning: unclosed running multiprocessing pool 229: _warn(f"unclosed running multiprocessing pool {self!r}", 229: ResourceWarning: Enable tracemalloc to get the object allocation traceback 229: . 229: ---------------------------------------------------------------------- 229: Ran 1 test in 176.604s 229: 229: OK 229: 229/229 Test #229: pybindtest_roundtrip ............. Passed 176.84 sec 99% tests passed, 2 tests failed out of 229 Total Test time (real) = 273.91 sec The following tests FAILED: 149 - test_tautomer_22 (Subprocess aborted) 154 - test_tautomer_27 (Subprocess aborted) Errors while running CTest make[2]: *** [Makefile:74: test] Error 8 make[2]: Leaving directory '/<>/builddir' dh_auto_test: error: cd builddir && make -j2 test ARGS\+=--verbose ARGS\+=-j2 returned exit code 2 make[1]: [debian/rules:54: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/<>' create-stamp debian/debhelper-build-stamp dh_testroot -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_prep -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_install make[1]: Entering directory '/<>' dh_auto_install cd builddir && make -j2 install DESTDIR=/<>/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[2]: Entering directory '/<>/builddir' /usr/bin/cmake -S/<> -B/<>/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 preinstall make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'preinstall'. make[3]: Leaving directory '/<>/builddir' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "None" -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/babelconfig.h -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/pkgconfig/openbabel-3.pc -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS.cmake -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS-none.cmake -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3Config.cmake -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3ConfigVersion.cmake -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/chemdrawcdx.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/alias.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/atom.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/base.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/bitvec.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/bond.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/bondtyper.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/builder.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/canon.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/chains.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/chargemodel.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/conformersearch.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/data.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/data_utilities.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/descriptor.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/distgeom.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/dlhandler.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/elements.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/fingerprint.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/forcefield.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/format.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/generic.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/graphsym.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/grid.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/griddata.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/groupcontrib.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/inchiformat.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/internalcoord.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/isomorphism.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/json.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/kekulize.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/kinetics.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/lineend.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/locale.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/matrix.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/mcdlutil.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/mol.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/molchrg.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/obconversion.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/oberror.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/obfunctions.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/obiter.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/obmolecformat.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/obutil.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/op.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/optransform.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/parsmart.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/patty.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/phmodel.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/plugin.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/pointgroup.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/query.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/reaction.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/reactionfacade.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/residue.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/ring.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/rotamer.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/rotor.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/shared_ptr.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/spectrophore.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/tautomer.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/text.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/tokenst.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/typer.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/xml.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/math/align.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/math/erf.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/math/matrix3x3.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/math/spacegroup.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/math/transform3d.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/math/vector3.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/stereo/bindings.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/stereo/cistrans.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/stereo/squareplanar.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/stereo/stereo.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/stereo/tetrahedral.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/stereo/tetranonplanar.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/stereo/tetraplanar.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/depict/asciipainter.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/depict/cairopainter.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/depict/commandpainter.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/depict/depict.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/depict/painter.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/depict/svgpainter.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/LBFGS.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/LBFGS/LineSearchBacktracking.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/LBFGS/LineSearchBracketing.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/LBFGS/LineSearchNocedalWright.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/LBFGS/Param.h -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/atomization-energies.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/atomtyp.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/babel_povray3.inc -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/bondtyp.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/eem.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/eem2015ba.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/eem2015bm.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/eem2015bn.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/eem2015ha.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/eem2015hm.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/eem2015hn.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/eqeqIonizations.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/gaff.dat -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/gaff.prm -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/ghemical.prm -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/logp.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/MACCS.txt -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmff94.ff -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmff94s.ff -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffang.par -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffbndk.par -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffbond.par -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffchg.par -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffdef.par -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffdfsb.par -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffoop.par -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffpbci.par -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffprop.par -- Installing: /<>/debian/tmp/usr/share/openbabel/3.1.1/mmffstbn.par -- Installing: 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-- Installing: /<>/debian/tmp/usr/share/man/man1/obenergy.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obfit.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obgen.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obgrep.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obgui.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obminimize.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obprobe.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obprop.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obrms.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obrotamer.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obrotate.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obspectrophore.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obsym.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obtautomer.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/obthermo.1 -- Installing: /<>/debian/tmp/usr/share/man/man1/roundtrip.1 -- Installing: 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/<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/pdbformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/inchiformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/asciiformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/copyformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/MNAformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/molreport.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/nulformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/painterformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/povrayformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/reportformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/svgformat.so -- Installing: 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/<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/opendxformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/outformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/pcmodelformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/pdbqtformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/pointcloudformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/posformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/pqrformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/shelxformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/smileyformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/stlformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/thermoformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/tinkerformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/unichemformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/viewmolformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/wlnformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/xedformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/xyzformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/yasaraformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/rxnformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/chemdrawcdx.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/chemkinformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/rinchiformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/rsmiformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/png2format.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/cdxmlformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/cmlformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/pubchem.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/xmlformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/cmlreactformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/chemdoodlejsonformat.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/openbabel/3.1.1/pubchemjsonformat.so -- Installing: /<>/debian/tmp/usr/bin/obabel -- Installing: /<>/debian/tmp/usr/bin/obconformer -- Installing: /<>/debian/tmp/usr/bin/obenergy -- Installing: /<>/debian/tmp/usr/bin/obfit -- Installing: /<>/debian/tmp/usr/bin/obfitall -- Installing: /<>/debian/tmp/usr/bin/obgen -- Installing: /<>/debian/tmp/usr/bin/obminimize -- Installing: /<>/debian/tmp/usr/bin/obmm -- Installing: /<>/debian/tmp/usr/bin/obprobe -- Installing: /<>/debian/tmp/usr/bin/obprop -- Installing: /<>/debian/tmp/usr/bin/obrotamer -- Installing: /<>/debian/tmp/usr/bin/obrotate -- Installing: /<>/debian/tmp/usr/bin/obsym -- Installing: /<>/debian/tmp/usr/bin/obtautomer -- Installing: /<>/debian/tmp/usr/bin/obthermo -- Installing: /<>/debian/tmp/usr/bin/obdistgen -- Installing: /<>/debian/tmp/usr/bin/obgrep -- Installing: /<>/debian/tmp/usr/bin/obspectrophore -- Installing: /<>/debian/tmp/usr/bin/obrms -- Installing: /<>/debian/tmp/usr/bin/obgui -- Installing: /<>/debian/tmp/usr/bin/roundtrip -- Installing: /<>/debian/tmp/usr/lib/python3.12/dist-packages/openbabel/_openbabel.so -- Installing: /<>/debian/tmp/usr/lib/python3.12/dist-packages/openbabel/__init__.py -- Installing: /<>/debian/tmp/usr/lib/python3.12/dist-packages/openbabel/openbabel.py -- Installing: /<>/debian/tmp/usr/lib/python3.12/dist-packages/openbabel/pybel.py -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/auto/Chemistry/OpenBabel/OpenBabel.so -- Installing: /<>/debian/tmp/usr/lib/x86_64-linux-gnu/Chemistry/OpenBabel.pm make[2]: Leaving directory '/<>/builddir' mkdir --parents /<>/debian/tmp//usr/lib/x86_64-linux-gnu/perl5/5.40 mv debian/tmp/usr/lib/x86_64-linux-gnu/auto debian/tmp/usr/lib/x86_64-linux-gnu/Chemistry \ /<>/debian/tmp//usr/lib/x86_64-linux-gnu/perl5/5.40 make[1]: Leaving directory '/<>' dh_install -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installdocs make[1]: Entering directory '/<>' dh_installdocs -X.js make[1]: Leaving directory '/<>' dh_installchangelogs -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installexamples make[1]: Entering directory '/<>' dh_installexamples -X.pyc make[1]: Leaving directory '/<>' dh_installman -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_python3 -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir I: dh_python3 fs:418: renaming _openbabel.so to _openbabel.cpython-312-x86_64-linux-gnu.so dh_installsystemduser -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_perl -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_link -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_strip_nondeterminism -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_compress make[1]: Entering directory '/<>' dh_compress -Xusr/share/doc/libopenbabel-dev/html \ -Xusr/share/doc/python3-openbabel/examples make[1]: Leaving directory '/<>' dh_fixperms -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_missing -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_dwz -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_strip make[1]: Entering directory '/<>' dh_strip --dbgsym-migration='openbabel-dbg (<< 3.0.0+dfsg)' make[1]: Leaving directory '/<>' dh_makeshlibs -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_shlibdeps -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib64/ld-linux-x86-64.so.2 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib64/ld-linux-x86-64.so.2.usr-is-merged dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib64/ld-linux-x86-64.so.2 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib64/ld-linux-x86-64.so.2.usr-is-merged dh_installdeb -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_gencontrol -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dh_md5sums -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_builddeb -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-10+b1_amd64.deb'. dpkg-genbuildinfo --build=any -O../openbabel_3.1.1+dfsg-10+b1_amd64.buildinfo dpkg-genchanges --build=any -mDebian Perl autobuilder -O../openbabel_3.1.1+dfsg-10+b1_amd64.changes dpkg-genchanges: info: binary-only arch-specific upload (source code and arch-indep packages not included) dpkg-source -Zxz --after-build . dpkg-buildpackage: info: binary-only upload (no source included) -------------------------------------------------------------------------------- Build finished at 2024-08-03T10:19:03Z Finished -------- I: Built successfully +------------------------------------------------------------------------------+ | Changes | +------------------------------------------------------------------------------+ openbabel_3.1.1+dfsg-10+b1_amd64.changes: ----------------------------------------- Format: 1.8 Date: Sat, 03 Aug 2024 10:02:06 +0000 Source: openbabel (3.1.1+dfsg-10) Binary: libchemistry-openbabel-perl libchemistry-openbabel-perl-dbgsym libopenbabel-dev libopenbabel7 libopenbabel7-dbgsym openbabel openbabel-dbgsym openbabel-gui openbabel-gui-dbgsym python3-openbabel python3-openbabel-dbgsym Binary-Only: yes Architecture: amd64 Version: 3.1.1+dfsg-10+b1 Distribution: perl-5.40 Urgency: low Maintainer: Debian Perl autobuilder Changed-By: Debian Perl autobuilder Description: libchemistry-openbabel-perl - Chemical toolbox library (perl bindings) libopenbabel-dev - Chemical toolbox library (development files) libopenbabel7 - Chemical toolbox library 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openbabel-gui_3.1.1+dfsg-10+b1_amd64.deb c9bec8dba04cc6a2095282c0b56eca94de5f2d6cc75760536394117f5e2b3387 128552 openbabel_3.1.1+dfsg-10+b1_amd64.deb 6d51be83938a9c95e64807642985a9849037fa9536ff1a95725ee932f9dcc3f0 5488084 python3-openbabel-dbgsym_3.1.1+dfsg-10+b1_amd64.deb d9e533e8d607da31bfcd5e4e94a3bea3c0045763800a73602386ca9ef066395b 572332 python3-openbabel_3.1.1+dfsg-10+b1_amd64.deb Build-Origin: Debian Build-Architecture: amd64 Build-Date: Sat, 03 Aug 2024 10:19:02 +0000 Build-Path: /<> Build-Tainted-By: merged-usr-via-aliased-dirs usr-local-has-programs Installed-Build-Depends: adduser (= 3.137), adwaita-icon-theme (= 46.0-1), at-spi2-common (= 2.52.0-1), autoconf (= 2.71-3), automake (= 1:1.16.5-1.3), autopoint (= 0.22.5-2), autotools-dev (= 20220109.1), base-files (= 13.4), base-passwd (= 3.6.4), bash (= 5.2.21-2.1), binutils (= 2.42.90.20240720-2), binutils-common (= 2.42.90.20240720-2), binutils-x86-64-linux-gnu (= 2.42.90.20240720-2), bsdextrautils (= 2.40.2-1), bsdutils (= 1:2.40.2-1), build-essential (= 12.10), bzip2 (= 1.0.8-5.1), cmake (= 3.30.2-1), cmake-data (= 3.30.2-1), coreutils (= 9.4-3.1), cpp (= 4:14.1.0-2), cpp-13 (= 13.3.0-4), cpp-13-x86-64-linux-gnu (= 13.3.0-4), cpp-14 (= 14.2.0-1), cpp-14-x86-64-linux-gnu (= 14.2.0-1), cpp-x86-64-linux-gnu (= 4:14.1.0-2), dash (= 0.5.12-9), dbus (= 1.14.10-4+b1), dbus-bin (= 1.14.10-4+b1), dbus-daemon (= 1.14.10-4+b1), dbus-session-bus-common (= 1.14.10-4), dbus-system-bus-common (= 1.14.10-4), dbus-user-session (= 1.14.10-4+b1), dconf-gsettings-backend (= 0.40.0-4+b2), dconf-service (= 0.40.0-4+b2), debconf (= 1.5.87), debhelper (= 13.16), debianutils (= 5.20), dh-autoreconf (= 20), dh-python (= 6.20240603), dh-strip-nondeterminism (= 1.14.0-1), diffutils (= 1:3.10-1), doxygen (= 1.9.8+ds-2+b1), dpkg (= 1.22.11), dpkg-dev (= 1.22.11), dwz (= 0.15-1+b1), file (= 1:5.45-3), findutils (= 4.10.0-2), fontconfig (= 2.15.0-1.1), fontconfig-config (= 2.15.0-1.1), fonts-lmodern (= 2.005-1), fonts-urw-base35 (= 20200910-8), g++ (= 4:14.1.0-2), g++-14 (= 14.2.0-1), g++-14-x86-64-linux-gnu (= 14.2.0-1), g++-x86-64-linux-gnu (= 4:14.1.0-2), gcc (= 4:14.1.0-2), gcc-13 (= 13.3.0-4), gcc-13-base (= 13.3.0-4), gcc-13-x86-64-linux-gnu (= 13.3.0-4), gcc-14 (= 14.2.0-1), gcc-14-base (= 14.2.0-1), gcc-14-x86-64-linux-gnu (= 14.2.0-1), gcc-x86-64-linux-gnu (= 4:14.1.0-2), gettext (= 0.22.5-2), gettext-base (= 0.22.5-2), gfortran-13 (= 13.3.0-4), gfortran-13-x86-64-linux-gnu (= 13.3.0-4), ghostscript (= 10.03.1~dfsg-2), graphviz (= 2.42.4-1), grep (= 3.11-4), groff-base (= 1.23.0-5), gtk-update-icon-cache (= 3.24.43-1), gzip (= 1.12-1.1), hicolor-icon-theme (= 0.18-1), hostname (= 3.23+nmu2), ibverbs-providers (= 52.0-2), icu-devtools (= 72.1-5), init-system-helpers (= 1.66), intltool-debian (= 0.35.0+20060710.6), libabsl20230802 (= 20230802.1-4), libacl1 (= 2.3.2-2), libamd-comgr2 (= 6.0+git20231212.4510c28+dfsg-3+b1), libamdhip64-5 (= 5.7.1-4), libann0 (= 1.1.2+doc-9+b1), libaom3 (= 3.9.1-1), libapache-pom-java (= 29-2), libapparmor1 (= 3.1.7-1+b1), libarchive-zip-perl (= 1.68-1), libarchive13t64 (= 3.7.2-2.1), libasan8 (= 14.2.0-1), libatk-bridge2.0-0t64 (= 2.52.0-1), libatk1.0-0t64 (= 2.52.0-1), libatomic1 (= 14.2.0-1), libatspi2.0-0t64 (= 2.52.0-1), libattr1 (= 1:2.5.2-1), libaudit-common (= 1:3.1.2-4), libaudit1 (= 1:3.1.2-4+b1), libavahi-client3 (= 0.8-13+b2), libavahi-common-data (= 0.8-13+b2), libavahi-common3 (= 0.8-13+b2), libavif16 (= 1.1.0-3), libbinutils (= 2.42.90.20240720-2), libblkid-dev (= 2.40.2-1), libblkid1 (= 2.40.2-1), libboost-all-dev (= 1.83.0.2+b2), libboost-atomic-dev (= 1.83.0.2+b2), libboost-atomic1.83-dev (= 1.83.0-3.1), libboost-atomic1.83.0 (= 1.83.0-3.1), libboost-chrono-dev (= 1.83.0.2+b2), libboost-chrono1.83-dev (= 1.83.0-3.1), libboost-chrono1.83.0t64 (= 1.83.0-3.1), libboost-container-dev (= 1.83.0.2+b2), libboost-container1.83-dev (= 1.83.0-3.1), libboost-container1.83.0 (= 1.83.0-3.1), libboost-context-dev (= 1.83.0.2+b2), libboost-context1.83-dev (= 1.83.0-3.1), libboost-context1.83.0 (= 1.83.0-3.1), libboost-coroutine-dev (= 1.83.0.2+b2), libboost-coroutine1.83-dev (= 1.83.0-3.1), libboost-coroutine1.83.0 (= 1.83.0-3.1), libboost-date-time-dev (= 1.83.0.2+b2), libboost-date-time1.83-dev (= 1.83.0-3.1), libboost-date-time1.83.0 (= 1.83.0-3.1), libboost-dev (= 1.83.0.2+b2), libboost-exception-dev (= 1.83.0.2+b2), libboost-exception1.83-dev (= 1.83.0-3.1), libboost-fiber-dev (= 1.83.0.2+b2), libboost-fiber1.83-dev (= 1.83.0-3.1), libboost-fiber1.83.0 (= 1.83.0-3.1), libboost-filesystem-dev (= 1.83.0.2+b2), libboost-filesystem1.83-dev (= 1.83.0-3.1), libboost-filesystem1.83.0 (= 1.83.0-3.1), libboost-graph-dev (= 1.83.0.2+b2), libboost-graph-parallel-dev (= 1.83.0.2+b2), libboost-graph-parallel1.83-dev (= 1.83.0-3.1), libboost-graph-parallel1.83.0 (= 1.83.0-3.1), libboost-graph1.83-dev (= 1.83.0-3.1), libboost-graph1.83.0 (= 1.83.0-3.1), libboost-iostreams-dev (= 1.83.0.2+b2), libboost-iostreams1.83-dev (= 1.83.0-3.1), libboost-iostreams1.83.0 (= 1.83.0-3.1), libboost-json-dev (= 1.83.0.2+b2), libboost-json1.83-dev (= 1.83.0-3.1), libboost-json1.83.0 (= 1.83.0-3.1), libboost-locale-dev (= 1.83.0.2+b2), libboost-locale1.83-dev (= 1.83.0-3.1), libboost-locale1.83.0 (= 1.83.0-3.1), libboost-log-dev (= 1.83.0.2+b2), libboost-log1.83-dev (= 1.83.0-3.1), libboost-log1.83.0 (= 1.83.0-3.1), libboost-math-dev (= 1.83.0.2+b2), libboost-math1.83-dev (= 1.83.0-3.1), libboost-math1.83.0 (= 1.83.0-3.1), libboost-mpi-dev (= 1.83.0.2+b2), libboost-mpi-python-dev (= 1.83.0.2+b2), libboost-mpi-python1.83-dev (= 1.83.0-3.1), libboost-mpi-python1.83.0 (= 1.83.0-3.1), libboost-mpi1.83-dev (= 1.83.0-3.1), libboost-mpi1.83.0 (= 1.83.0-3.1), libboost-nowide-dev (= 1.83.0.2+b2), libboost-nowide1.83-dev (= 1.83.0-3.1), libboost-nowide1.83.0 (= 1.83.0-3.1), libboost-numpy-dev (= 1.83.0.2+b2), libboost-numpy1.83-dev (= 1.83.0-3.1), libboost-numpy1.83.0 (= 1.83.0-3.1), libboost-program-options-dev (= 1.83.0.2+b2), libboost-program-options1.83-dev (= 1.83.0-3.1), libboost-program-options1.83.0 (= 1.83.0-3.1), libboost-python-dev (= 1.83.0.2+b2), libboost-python1.83-dev (= 1.83.0-3.1), libboost-python1.83.0 (= 1.83.0-3.1), libboost-random-dev (= 1.83.0.2+b2), libboost-random1.83-dev (= 1.83.0-3.1), libboost-random1.83.0 (= 1.83.0-3.1), libboost-regex-dev (= 1.83.0.2+b2), libboost-regex1.83-dev (= 1.83.0-3.1), libboost-regex1.83.0 (= 1.83.0-3.1), libboost-serialization-dev (= 1.83.0.2+b2), libboost-serialization1.83-dev (= 1.83.0-3.1), libboost-serialization1.83.0 (= 1.83.0-3.1), libboost-stacktrace-dev (= 1.83.0.2+b2), libboost-stacktrace1.83-dev (= 1.83.0-3.1), libboost-stacktrace1.83.0 (= 1.83.0-3.1), libboost-system-dev (= 1.83.0.2+b2), libboost-system1.83-dev (= 1.83.0-3.1), libboost-system1.83.0 (= 1.83.0-3.1), libboost-test-dev (= 1.83.0.2+b2), libboost-test1.83-dev (= 1.83.0-3.1), libboost-test1.83.0 (= 1.83.0-3.1), libboost-thread-dev (= 1.83.0.2+b2), libboost-thread1.83-dev (= 1.83.0-3.1), libboost-thread1.83.0 (= 1.83.0-3.1), libboost-timer-dev (= 1.83.0.2+b2), libboost-timer1.83-dev (= 1.83.0-3.1), libboost-timer1.83.0 (= 1.83.0-3.1), libboost-tools-dev (= 1.83.0.2+b2), libboost-type-erasure-dev (= 1.83.0.2+b2), libboost-type-erasure1.83-dev (= 1.83.0-3.1), libboost-type-erasure1.83.0 (= 1.83.0-3.1), libboost-url-dev (= 1.83.0.2+b2), libboost-url1.83-dev (= 1.83.0-3.1), libboost-url1.83.0 (= 1.83.0-3.1), libboost-wave-dev (= 1.83.0.2+b2), libboost-wave1.83-dev (= 1.83.0-3.1), libboost-wave1.83.0 (= 1.83.0-3.1), libboost1.83-dev (= 1.83.0-3.1), libboost1.83-tools-dev (= 1.83.0-3.1), libbrotli-dev (= 1.1.0-2+b4), libbrotli1 (= 1.1.0-2+b4), libbsd0 (= 0.12.2-1), libbz2-1.0 (= 1.0.8-5.1), libbz2-dev (= 1.0.8-5.1), libc-bin (= 2.39-6), libc-dev-bin (= 2.39-6), libc6 (= 2.39-6), libc6-dev (= 2.39-6), libcairo-gobject2 (= 1.18.0-3+b1), libcairo-script-interpreter2 (= 1.18.0-3+b1), libcairo2 (= 1.18.0-3+b1), libcairo2-dev (= 1.18.0-3+b1), libcap-ng0 (= 0.8.5-1+b1), libcap2 (= 1:2.66-5), libcbor0.10 (= 0.10.2-1.2), libcc1-0 (= 14.2.0-1), libcdt5 (= 2.42.4-1), libcgraph6 (= 2.42.4-1), libclang-cpp16t64 (= 1:16.0.6-27+b1), libclang1-16t64 (= 1:16.0.6-27+b1), libcloudproviders0 (= 0.3.6-1), libcolord2 (= 1.4.7-1+b1), libcom-err2 (= 1.47.1-1), libcommons-logging-java (= 1.3.0-1), libcommons-parent-java (= 56-1), libcoordgen-dev (= 3.0.2-1+b1), libcoordgen3 (= 3.0.2-1+b1), libcrypt-dev (= 1:4.4.36-4), libcrypt1 (= 1:4.4.36-4), libctf-nobfd0 (= 2.42.90.20240720-2), libctf0 (= 2.42.90.20240720-2), libcups2t64 (= 2.4.10-1), libcurl4t64 (= 8.9.1-1), libdatrie1 (= 0.2.13-3), libdav1d7 (= 1.4.3-1), libdb5.3t64 (= 5.3.28+dfsg2-7), libdbus-1-3 (= 1.14.10-4+b1), libdconf1 (= 0.40.0-4+b2), libde265-0 (= 1.0.15-1+b2), libdebconfclient0 (= 0.272), libdebhelper-perl (= 13.16), libdeflate0 (= 1.20-1), libdpkg-perl (= 1.22.11), libdrm-amdgpu1 (= 2.4.122-1), libdrm-common (= 2.4.122-1), libdrm-intel1 (= 2.4.122-1), libdrm-radeon1 (= 2.4.122-1), libdrm2 (= 2.4.122-1), libedit2 (= 3.1-20240517-1), libeigen3-dev (= 3.4.0-4), libelf1t64 (= 0.191-2), libepoxy0 (= 1.5.10-1+b2), libevent-2.1-7t64 (= 2.1.12-stable-10), libevent-core-2.1-7t64 (= 2.1.12-stable-10), libevent-dev (= 2.1.12-stable-10), libevent-extra-2.1-7t64 (= 2.1.12-stable-10), libevent-openssl-2.1-7t64 (= 2.1.12-stable-10), libevent-pthreads-2.1-7t64 (= 2.1.12-stable-10), libexpat1 (= 2.6.2-1), libexpat1-dev (= 2.6.2-1), libfabric1 (= 1.17.0-3+b1), libffi-dev (= 3.4.6-1), libffi8 (= 3.4.6-1), libfido2-1 (= 1.15.0-1), libfile-stripnondeterminism-perl (= 1.14.0-1), libfmt9 (= 9.1.0+ds1-2), libfontbox-java (= 1:1.8.16-5), libfontconfig-dev (= 2.15.0-1.1), libfontconfig1 (= 2.15.0-1.1), libfontenc1 (= 1:1.1.8-1), libfreetype-dev (= 2.13.2+dfsg-1+b4), libfreetype6 (= 2.13.2+dfsg-1+b4), libfribidi0 (= 1.0.15-1), libgav1-1 (= 0.19.0-2+b1), libgcc-13-dev (= 13.3.0-4), libgcc-14-dev (= 14.2.0-1), libgcc-s1 (= 14.2.0-1), libgd3 (= 2.3.3-12), libgdbm-compat4t64 (= 1.23-6), libgdbm6t64 (= 1.23-6), libgdk-pixbuf-2.0-0 (= 2.42.12+dfsg-1), libgdk-pixbuf2.0-common (= 2.42.12+dfsg-1), libgfortran-13-dev (= 13.3.0-4), libgfortran5 (= 14.2.0-1), libgirepository-2.0-0 (= 2.80.4-1), libgl-dev (= 1.7.0-1+b1), libgl1 (= 1.7.0-1+b1), libgl1-mesa-dri (= 24.1.5-3), libglapi-mesa (= 24.1.5-3), libglib2.0-0t64 (= 2.80.4-1), libglib2.0-bin (= 2.80.4-1), libglib2.0-data (= 2.80.4-1), libglib2.0-dev (= 2.80.4-1), libglib2.0-dev-bin (= 2.80.4-1), libglu1-mesa (= 9.0.2-1.1+b1), libglu1-mesa-dev (= 9.0.2-1.1+b1), libglvnd0 (= 1.7.0-1+b1), libglx-dev (= 1.7.0-1+b1), libglx-mesa0 (= 24.1.5-3), libglx0 (= 1.7.0-1+b1), libgmp10 (= 2:6.3.0+dfsg-2+b1), libgnutls30t64 (= 3.8.6-2), libgomp1 (= 14.2.0-1), libgprofng0 (= 2.42.90.20240720-2), libgraphite2-3 (= 1.3.14-2), libgs-common (= 10.03.1~dfsg-2), libgs10 (= 10.03.1~dfsg-2), libgs10-common (= 10.03.1~dfsg-2), libgssapi-krb5-2 (= 1.21.3-3), libgtk-3-0t64 (= 3.24.43-1), libgtk-3-common (= 3.24.43-1), libgts-0.7-5t64 (= 0.7.6+darcs121130-5.2), libgvc6 (= 2.42.4-1), libgvpr2 (= 2.42.4-1), libharfbuzz0b (= 8.3.0-2+b1), libheif-plugin-dav1d (= 1.18.1-1), libheif-plugin-libde265 (= 1.18.1-1), libheif1 (= 1.18.1-1), libhogweed6t64 (= 3.10-1), libhsa-runtime64-1 (= 5.7.1-2), libhsakmt1 (= 5.7.0-1), libhwasan0 (= 14.2.0-1), libhwloc-dev (= 2.11.0-2), libhwloc-plugins (= 2.11.0-2), libhwloc15 (= 2.11.0-2), libibmad5 (= 52.0-2), libibumad3 (= 52.0-2), libibverbs-dev (= 52.0-2), libibverbs1 (= 52.0-2), libice-dev (= 2:1.0.10-1+b1), libice6 (= 2:1.0.10-1+b1), libicu-dev (= 72.1-5), libicu72 (= 72.1-5), libidn12 (= 1.42-2), libidn2-0 (= 2.3.7-2), libijs-0.35 (= 0.35-15.1+b1), libimagequant0 (= 2.18.0-1+b1), libinchi-dev (= 1.03+dfsg-4+b2), libinchi1 (= 1.03+dfsg-4+b2), libisl23 (= 0.26-3+b2), libitm1 (= 14.2.0-1), libjansson4 (= 2.14-2+b2), libjbig0 (= 2.1-6.1+b1), libjbig2dec0 (= 0.20-1+b2), libjpeg62-turbo (= 1:2.1.5-3), libjs-jquery (= 3.6.1+dfsg+~3.5.14-1), libjs-jquery-ui (= 1.13.2+dfsg-1), libjs-sphinxdoc (= 7.3.7-4), libjs-underscore (= 1.13.4~dfsg+~1.11.4-3), libjsoncpp25 (= 1.9.5-6+b2), libk5crypto3 (= 1.21.3-3), libkeyutils1 (= 1.6.3-3), libkpathsea6 (= 2024.20240313.70630+ds-4), libkrb5-3 (= 1.21.3-3), libkrb5support0 (= 1.21.3-3), liblab-gamut1 (= 2.42.4-1), liblcms2-2 (= 2.14-2+b1), libldap-2.5-0 (= 2.5.18+dfsg-2+b1), liblerc4 (= 4.0.0+ds-4+b1), libllvm16t64 (= 1:16.0.6-27+b1), libllvm17t64 (= 1:17.0.6-15), liblsan0 (= 14.2.0-1), libltdl-dev (= 2.4.7-7+b1), libltdl7 (= 2.4.7-7+b1), liblz4-1 (= 1.9.4-3), liblzma-dev (= 5.6.2-2), liblzma5 (= 5.6.2-2), liblzo2-2 (= 2.10-3), libmaeparser-dev (= 1.3.1-1+b1), libmaeparser1 (= 1.3.1-1+b1), libmagic-mgc (= 1:5.45-3), libmagic1t64 (= 1:5.45-3), libmd0 (= 1.1.0-2), libmount-dev (= 2.40.2-1), libmount1 (= 2.40.2-1), libmpc3 (= 1.3.1-1+b2), libmpfi0 (= 1.5.4+ds-3), libmpfr6 (= 4.2.1-1+b1), libmunge2 (= 0.5.15-4), libncursesw6 (= 6.5-2), libnettle8t64 (= 3.10-1), libnghttp2-14 (= 1.62.1-2), libnl-3-200 (= 3.7.0-0.3), libnl-3-dev (= 3.7.0-0.3), libnl-route-3-200 (= 3.7.0-0.3), libnl-route-3-dev (= 3.7.0-0.3), libnotify4 (= 0.8.3-1+b1), libnuma-dev (= 2.0.18-1), libnuma1 (= 2.0.18-1), libopengl-dev (= 1.7.0-1+b1), libopengl0 (= 1.7.0-1+b1), libopenjp2-7 (= 2.5.0-2+b3), libopenmpi-dev (= 4.1.6-13.3), libopenmpi3t64 (= 4.1.6-13.3), libp11-kit0 (= 0.25.5-2), libpam-modules (= 1.5.3-7), libpam-modules-bin (= 1.5.3-7), libpam-runtime (= 1.5.3-7), libpam-systemd (= 256.4-2), libpam0g (= 1.5.3-7), libpango-1.0-0 (= 1.54.0+ds-1), libpangocairo-1.0-0 (= 1.54.0+ds-1), libpangoft2-1.0-0 (= 1.54.0+ds-1), libpaper-utils (= 1.1.29+b1), libpaper1 (= 1.1.29+b1), libpathplan4 (= 2.42.4-1), libpciaccess0 (= 0.17-3+b1), libpcre2-16-0 (= 10.42-4+b1), libpcre2-32-0 (= 10.42-4+b1), libpcre2-8-0 (= 10.42-4+b1), libpcre2-dev (= 10.42-4+b1), libpcre2-posix3 (= 10.42-4+b1), libpdfbox-java (= 1:1.8.16-5), libperl-dev (= 5.40.0-1), libperl5.40 (= 5.40.0-1), libpipeline1 (= 1.5.7-2), libpixman-1-0 (= 0.42.2-1+b1), libpixman-1-dev (= 0.42.2-1+b1), libpkgconf3 (= 1.8.1-3), libpmix-dev (= 5.0.3-2), libpmix2t64 (= 5.0.3-2), libpng-dev (= 1.6.43-5), libpng16-16t64 (= 1.6.43-5), libpotrace0 (= 1.16-2+b1), libproc2-0 (= 2:4.0.4-5), libpsl5t64 (= 0.21.2-1.1), libpsm-infinipath1 (= 3.3+20.604758e7-6.3), libpsm2-2 (= 11.2.185-2.1), libptexenc1 (= 2024.20240313.70630+ds-4), libpython3-dev (= 3.12.4-1), libpython3-stdlib (= 3.12.4-1), libpython3.12-dev (= 3.12.4-3), libpython3.12-minimal (= 3.12.4-3), libpython3.12-stdlib (= 3.12.4-3), libpython3.12t64 (= 3.12.4-3), libquadmath0 (= 14.2.0-1), libraqm0 (= 0.10.1-1+b1), librav1e0.7 (= 0.7.1-4), librdmacm1t64 (= 52.0-2), libreadline8t64 (= 8.2-4), librhash0 (= 1.4.3-3+b1), librtmp1 (= 2.4+20151223.gitfa8646d.1-2+b4), libsasl2-2 (= 2.1.28+dfsg1-6), libsasl2-modules-db (= 2.1.28+dfsg1-6), libseccomp2 (= 2.5.5-1+b1), libselinux1 (= 3.5-2+b3), libselinux1-dev (= 3.5-2+b3), libsemanage-common (= 3.5-1), libsemanage2 (= 3.5-1+b4), libsensors-config (= 1:3.6.0-10), libsensors5 (= 1:3.6.0-10), libsepol-dev (= 3.5-2+b1), libsepol2 (= 3.5-2+b1), libsframe1 (= 2.42.90.20240720-2), libsharpyuv0 (= 1.4.0-0.1), libsm-dev (= 2:1.2.3-1+b1), libsm6 (= 2:1.2.3-1+b1), libsmartcols1 (= 2.40.2-1), libsqlite3-0 (= 3.46.0-1), libssh2-1t64 (= 1.11.0-7), libssl3t64 (= 3.2.2-1), libstdc++-14-dev (= 14.2.0-1), libstdc++6 (= 14.2.0-1), libsvtav1enc2 (= 2.1.0+dfsg-2), libsynctex2 (= 2024.20240313.70630+ds-4), libsysprof-capture-4-dev (= 46.0-2), libsystemd-shared (= 256.4-2), libsystemd0 (= 256.4-2), libtasn1-6 (= 4.19.0-3+b2), libteckit0 (= 2.5.12+ds1-1), libtexlua53-5 (= 2024.20240313.70630+ds-4), libthai-data (= 0.1.29-2), libthai0 (= 0.1.29-2), libtiff6 (= 4.5.1+git230720-4), libtinfo6 (= 6.5-2), libtool (= 2.4.7-7), libtsan2 (= 14.2.0-1), libubsan1 (= 14.2.0-1), libuchardet0 (= 0.0.8-1+b1), libucx0 (= 1.17.0+ds-3), libudev1 (= 256.4-2), libunistring5 (= 1.2-1), libuuid1 (= 2.40.2-1), libuv1t64 (= 1.48.0-5), libvulkan1 (= 1.3.283.0-1), libwayland-client0 (= 1.23.0-1), libwayland-cursor0 (= 1.23.0-1), libwayland-egl1 (= 1.23.0-1), libwebp7 (= 1.4.0-0.1), libwxbase3.2-1t64 (= 3.2.5+dfsg-1), libwxgtk-gl3.2-1t64 (= 3.2.5+dfsg-1), libwxgtk3.2-1t64 (= 3.2.5+dfsg-1), libwxgtk3.2-dev (= 3.2.5+dfsg-1), libx11-6 (= 2:1.8.7-1+b1), libx11-data (= 2:1.8.7-1), libx11-dev (= 2:1.8.7-1+b1), libx11-xcb1 (= 2:1.8.7-1+b1), libxapian30 (= 1.4.25-1), libxau-dev (= 1:1.0.9-1+b1), libxau6 (= 1:1.0.9-1+b1), libxaw7 (= 2:1.0.14-1+b2), libxcb-dri2-0 (= 1.17.0-2), libxcb-dri3-0 (= 1.17.0-2), libxcb-glx0 (= 1.17.0-2), libxcb-present0 (= 1.17.0-2), libxcb-randr0 (= 1.17.0-2), libxcb-render0 (= 1.17.0-2), libxcb-render0-dev (= 1.17.0-2), libxcb-shm0 (= 1.17.0-2), libxcb-shm0-dev (= 1.17.0-2), libxcb-sync1 (= 1.17.0-2), libxcb-xfixes0 (= 1.17.0-2), libxcb1 (= 1.17.0-2), libxcb1-dev (= 1.17.0-2), libxcomposite1 (= 1:0.4.5-1+b1), libxcursor1 (= 1:1.2.2-1), libxdamage1 (= 1:1.1.6-1+b1), libxdmcp-dev (= 1:1.1.2-3+b1), libxdmcp6 (= 1:1.1.2-3+b1), libxext-dev (= 2:1.3.4-1+b1), libxext6 (= 2:1.3.4-1+b1), libxfixes3 (= 1:6.0.0-2+b1), libxi6 (= 2:1.8.1-1), libxinerama1 (= 2:1.1.4-3+b1), libxkbcommon0 (= 1.6.0-1+b1), libxml2 (= 2.12.7+dfsg-3+b1), libxml2-dev (= 2.12.7+dfsg-3+b1), libxmu6 (= 2:1.1.3-3+b2), libxnvctrl0 (= 535.171.04-1), libxpm4 (= 1:3.5.17-1+b1), libxrandr2 (= 2:1.5.4-1), libxrender-dev (= 1:0.9.10-1.1+b1), libxrender1 (= 1:0.9.10-1.1+b1), libxshmfence1 (= 1.3-1+b1), libxt6t64 (= 1:1.2.1-1.2), libxtst6 (= 2:1.2.3-1.1+b1), libxxf86vm1 (= 1:1.1.4-1+b2), libxxhash0 (= 0.8.2-2+b1), libyuv0 (= 0.0.1888.20240710-3), libz3-4 (= 4.8.12-3.1+b2), libzstd1 (= 1.5.6+dfsg-1), libzzip-0-13t64 (= 0.13.72+dfsg.1-1.3), linux-libc-dev (= 6.9.12-1), login (= 1:4.15.3-3), m4 (= 1.4.19-4), make (= 4.3-4.1), man-db (= 2.12.1-2), mawk (= 1.3.4.20240622-2), media-types (= 10.1.0), mount (= 2.40.2-1), mpi-default-bin (= 1.17), mpi-default-dev (= 1.17), ncurses-base (= 6.5-2), ncurses-bin (= 6.5-2), netbase (= 6.4), ocl-icd-libopencl1 (= 2.3.2-1+b1), openmpi-bin (= 4.1.6-13.3), openmpi-common (= 4.1.6-13.3), openssh-client (= 1:9.8p1-2), passwd (= 1:4.15.3-3), patch (= 2.7.6-7), perl (= 5.40.0-1), perl-base (= 5.40.0-1), perl-modules-5.40 (= 5.40.0-1), pkgconf (= 1.8.1-3), pkgconf-bin (= 1.8.1-3), po-debconf (= 1.0.21+nmu1), poppler-data (= 0.4.12-1), preview-latex-style (= 13.2-1), procps (= 2:4.0.4-5), python3 (= 3.12.4-1), python3-all (= 3.12.4-1), python3-dev (= 3.12.4-1), python3-minimal (= 3.12.4-1), python3-packaging (= 24.1-1), python3-pkg-resources (= 70.3.0-2), python3-setuptools (= 70.3.0-2), python3.12 (= 3.12.4-3), python3.12-dev (= 3.12.4-3), python3.12-minimal (= 3.12.4-3), rapidjson-dev (= 1.1.0+dfsg2-7.3), readline-common (= 8.2-4), rpcsvc-proto (= 1.4.3-1), sed (= 4.9-2), sensible-utils (= 0.0.24), shared-mime-info (= 2.4-5), swig (= 4.2.1-1), systemd (= 256.4-2), systemd-sysv (= 256.4-2), sysvinit-utils (= 3.09-2), t1utils (= 1.41-4), tar (= 1.35+dfsg-3), tex-common (= 6.18), texlive-base (= 2024.20240706-1), texlive-binaries (= 2024.20240313.70630+ds-4), texlive-latex-base (= 2024.20240706-1), texlive-latex-extra (= 2024.20240706-2), texlive-latex-recommended (= 2024.20240706-1), texlive-pictures (= 2024.20240706-1), tzdata (= 2024a-4), ucf (= 3.0043+nmu1), usr-is-merged (= 39), util-linux (= 2.40.2-1), uuid-dev (= 2.40.2-1), wx-common (= 3.2.5+dfsg-1), wx3.2-headers (= 3.2.5+dfsg-1), x11-common (= 1:7.7+23.1), x11proto-core-dev (= 2024.1-1), x11proto-dev (= 2024.1-1), xdg-utils (= 1.1.3-4.1), xfonts-encodings (= 1:1.0.4-2.2), xfonts-utils (= 1:7.7+6), xkb-data (= 2.42-1), xorg-sgml-doctools (= 1:1.11-1.1), xtrans-dev (= 1.4.0-1), xz-utils (= 5.6.2-2), zlib1g (= 1:1.3.dfsg+really1.3.1-1), zlib1g-dev (= 1:1.3.dfsg+really1.3.1-1) Environment: DEB_BUILD_OPTIONS="parallel=2" LANG="C.UTF-8" LC_COLLATE="C.UTF-8" LC_CTYPE="C.UTF-8" LD_LIBRARY_PATH="/usr/lib/libeatmydata" SOURCE_DATE_EPOCH="1722679326" +------------------------------------------------------------------------------+ | Package contents | +------------------------------------------------------------------------------+ libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-10+b1_amd64.deb ------------------------------------------------------------- new Debian package, version 2.0. size 5110808 bytes: control archive=588 bytes. 527 bytes, 14 lines control 106 bytes, 1 lines md5sums Package: libchemistry-openbabel-perl-dbgsym Source: openbabel (3.1.1+dfsg-10) Version: 3.1.1+dfsg-10+b1 Auto-Built-Package: debug-symbols Architecture: amd64 Maintainer: Debichem Team Installed-Size: 5319 Depends: libchemistry-openbabel-perl (= 3.1.1+dfsg-10+b1) Breaks: openbabel-dbg (<< 3.0.0+dfsg) Replaces: openbabel-dbg (<< 3.0.0+dfsg) Section: debug Priority: optional Description: debug symbols for libchemistry-openbabel-perl Build-Ids: 7125293d30f1e72efa47d9584add53d3c71f5143 drwxr-xr-x root/root 0 2024-08-03 10:02 ./ drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/ drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/lib/ drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/lib/debug/ drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/lib/debug/.build-id/ drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/lib/debug/.build-id/71/ -rw-r--r-- root/root 5435928 2024-08-03 10:02 ./usr/lib/debug/.build-id/71/25293d30f1e72efa47d9584add53d3c71f5143.debug drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/share/ drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/share/doc/ lrwxrwxrwx root/root 0 2024-08-03 10:02 ./usr/share/doc/libchemistry-openbabel-perl-dbgsym -> libchemistry-openbabel-perl libchemistry-openbabel-perl_3.1.1+dfsg-10+b1_amd64.deb ------------------------------------------------------ new Debian package, version 2.0. size 673868 bytes: control archive=1204 bytes. 1283 bytes, 27 lines control 485 bytes, 5 lines md5sums Package: libchemistry-openbabel-perl Source: openbabel (3.1.1+dfsg-10) Version: 3.1.1+dfsg-10+b1 Architecture: amd64 Maintainer: Debichem Team Installed-Size: 4030 Depends: perl (>= 5.40.0-1), perlapi-5.40.0, libc6 (>= 2.38), libgcc-s1 (>= 3.0), libopenbabel7 (>= 3.1.1+dfsg), libperl5.40 (>= 5.40.0), libstdc++6 (>= 13.1) Section: perl Priority: optional Homepage: https://openbabel.org Description: Chemical toolbox library (perl bindings) Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . 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It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . 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2024-08-03 10:02 ./usr/lib/debug/.dwz/x86_64-linux-gnu/libopenbabel7.debug drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/share/ drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/share/doc/ lrwxrwxrwx root/root 0 2024-08-03 10:02 ./usr/share/doc/libopenbabel7-dbgsym -> libopenbabel7 libopenbabel7_3.1.1+dfsg-10+b1_amd64.deb ---------------------------------------- new Debian package, version 2.0. size 3251184 bytes: control archive=5728 bytes. 1310 bytes, 29 lines control 15810 bytes, 186 lines md5sums 45 bytes, 1 lines shlibs 66 bytes, 2 lines triggers Package: libopenbabel7 Source: openbabel (3.1.1+dfsg-10) Version: 3.1.1+dfsg-10+b1 Architecture: amd64 Maintainer: Debichem Team Installed-Size: 15254 Depends: libc6 (>= 2.38), libcairo2 (>= 1.2.4), libgcc-s1 (>= 3.4), libgomp1 (>= 4.9), libinchi1 (>= 1.03+dfsg), libmaeparser1 (>= 1.3.1), libstdc++6 (>= 13.1), libxml2 (>= 2.7.4), zlib1g (>= 1:1.1.4) Conflicts: libopenbabel4 Replaces: libopenbabel4 Section: libs Priority: optional Homepage: https://openbabel.org Description: Chemical toolbox library Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . 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many languages of chemical data. It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . 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This package includes the following utilities: * obabel: Convert between various chemical file formats * obenergy: Calculate the energy for a molecule * obminimize: Optimize the geometry, minimize the energy for a molecule * obgrep: Molecular search program using SMARTS pattern * obgen: Generate 3D coordinates for a molecule * obprop: Print standard molecular properties * obfit: Superimpose two molecules based on a pattern * obrotamer: Generate conformer/rotamer coordinates * obconformer: Generate low-energy conformers * obchiral: Print molecular chirality information * obrotate: Rotate dihedral angle of molecules in batch mode * obprobe: Create electrostatic probe grid drwxr-xr-x root/root 0 2024-08-03 10:02 ./ drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/ drwxr-xr-x root/root 0 2024-08-03 10:02 ./usr/bin/ -rwxr-xr-x root/root 31488 2024-08-03 10:02 ./usr/bin/obabel -rwxr-xr-x root/root 19144 2024-08-03 10:02 ./usr/bin/obconformer -rwxr-xr-x root/root 19176 2024-08-03 10:02 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0 2024-08-03 10:02 ./usr/share/doc/python3-openbabel-dbgsym -> python3-openbabel python3-openbabel_3.1.1+dfsg-10+b1_amd64.deb -------------------------------------------- new Debian package, version 2.0. size 572332 bytes: control archive=1908 bytes. 1263 bytes, 27 lines control 1669 bytes, 19 lines md5sums 281 bytes, 12 lines * postinst #!/bin/sh 394 bytes, 12 lines * prerm #!/bin/sh Package: python3-openbabel Source: openbabel (3.1.1+dfsg-10) Version: 3.1.1+dfsg-10+b1 Architecture: amd64 Maintainer: Debichem Team Installed-Size: 3435 Depends: python3 (<< 3.13), python3 (>= 3.12~), python3:any, libc6 (>= 2.32), libgcc-s1 (>= 3.4), libopenbabel7 (>= 3.1.1+dfsg), libpython3.12t64 (>= 3.12.1), libstdc++6 (>= 13.1) Section: python Priority: optional Homepage: https://openbabel.org Description: Chemical toolbox library (Python bindings) Open Babel is a chemical toolbox designed to speak the many languages of chemical data. 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