File: BMS-986142_3d_chiral.mrv.noReapply.expected.mrv

package info (click to toggle)

rdkit 202503.1-5

links: PTS, VCS
area: main
in suites: sid
size: 220,160 kB
sloc: cpp: 399,240; python: 77,453; ansic: 25,517; java: 8,173; javascript: 4,005; sql: 2,389; yacc: 1,565; lex: 1,263; cs: 1,081; makefile: 580; xml: 229; fortran: 183; sh: 105

file content (2 lines) | stat: -rw-r--r-- 9,202 bytes

parent folder | download | duplicates (4)

1
2

<?xml version="1.0" encoding="utf-8"?>
<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com http://www.chemaxon.com/marvin/schema/mrvSchema_20_20_0.xsd"><MDocument><MChemicalStruct><molecule molID="m1"><atomArray><atom id="a1" elementType="F" x3="-2.6079" y3="-5.55355" z3="-28663.8"/><atom id="a2" elementType="F" x3="7.70516" y3="-2.9009" z3="-28661.3"/><atom id="a3" elementType="O" x3="-3.86568" y3="4.32132" z3="-28659.7"/><atom id="a4" elementType="O" x3="-7.78484" y3="-3.4037" z3="-28660.2"/><atom id="a5" elementType="O" x3="2.19679" y3="0.583367" z3="-28662.8"/><atom id="a6" elementType="O" x3="2.95919" y3="-4.54511" z3="-28664"/><atom id="a7" elementType="N" x3="-5.82035" y3="-1.11106" z3="-28661.1"/><atom id="a8" elementType="N" x3="2.48695" y3="-2.01427" z3="-28663.4"/><atom id="a9" elementType="N" x3="-7.32942" y3="-5.84611" z3="-28660.8"/><atom id="a10" elementType="N" x3="4.83657" y3="-3.1631" z3="-28662.8"/><atom id="a11" elementType="C" x3="-4.39403" y3="2.8319" z3="-28661.9"/><atom id="a12" elementType="C" x3="-2.74392" y3="2.33325" z3="-28662"/><atom id="a13" elementType="C" x3="-5.33283" y3="1.69486" z3="-28661"/><atom id="a14" elementType="C" x3="-4.45407" y3="4.39621" z3="-28661.2"/><atom id="a15" elementType="C" x3="-2.63497" y3="0.777458" z3="-28662.9"/><atom id="a16" elementType="C" x3="-4.98569" y3="0.148243" z3="-28661.4"/><atom id="a17" elementType="C" x3="-3.76743" y3="-0.292775" z3="-28662.3"/><atom id="a18" elementType="C" x3="-3.86983" y3="-1.87717" z3="-28662.4"/><atom id="a19" elementType="C" x3="-5.16493" y3="-2.32255" z3="-28661.6"/><atom id="a20" elementType="C" x3="-3.50107" y3="5.50552" z3="-28662.1"/><atom id="a21" elementType="C" x3="-6.07841" y3="4.99137" z3="-28661"/><atom id="a22" elementType="C" x3="-2.98932" y3="-2.96399" z3="-28663.2"/><atom id="a23" elementType="C" x3="-5.61731" y3="-3.83293" z3="-28661.6"/><atom id="a24" elementType="C" x3="-3.43012" y3="-4.47328" z3="-28663.1"/><atom id="a25" elementType="C" x3="-1.65294" y3="-2.51752" z3="-28664"/><atom id="a26" elementType="C" x3="-4.72413" y3="-4.89661" z3="-28662.3"/><atom id="a27" elementType="C" x3="-0.252603" y3="-2.48826" z3="-28663.3"/><atom id="a28" elementType="C" x3="-6.96525" y3="-4.29076" z3="-28660.8"/><atom id="a29" elementType="C" x3="-1.78045" y3="-2.16776" z3="-28665.5"/><atom id="a30" elementType="C" x3="1.0198" y3="-2.05052" z3="-28664.1"/><atom id="a31" elementType="C" x3="-0.106543" y3="-2.90745" z3="-28661.7"/><atom id="a32" elementType="C" x3="-0.507608" y3="-1.72958" z3="-28666.3"/><atom id="a33" elementType="C" x3="0.892734" y3="-1.7001" z3="-28665.6"/><atom id="a34" elementType="C" x3="2.91116" y3="-0.625285" z3="-28662.8"/><atom id="a35" elementType="C" x3="3.39977" y3="-3.33449" z3="-28663.5"/><atom id="a36" elementType="C" x3="4.38049" y3="-0.585987" z3="-28662"/><atom id="a37" elementType="C" x3="5.3206" y3="-1.85206" z3="-28662"/><atom id="a38" elementType="C" x3="4.82959" y3="0.714799" z3="-28661.2"/><atom id="a39" elementType="C" x3="5.85397" y3="-4.46345" z3="-28662.8"/><atom id="a40" elementType="C" x3="6.72989" y3="-1.74246" z3="-28661.3"/><atom id="a41" elementType="C" x3="6.22643" y3="0.811735" z3="-28660.5"/><atom id="a42" elementType="C" x3="7.17812" y3="-0.445385" z3="-28660.6"/><atom id="a43" elementType="H" x3="-4.88504" y3="2.89893" z3="-28663"/><atom id="a44" elementType="H" x3="-2.21448" y3="2.18697" z3="-28661"/><atom id="a45" elementType="H" x3="-2.06864" y3="3.09586" z3="-28662.7"/><atom id="a46" elementType="H" x3="-5.08394" y3="1.8263" z3="-28659.7"/><atom id="a47" elementType="H" x3="-6.53842" y3="1.91908" z3="-28661.1"/><atom id="a48" elementType="H" x3="-1.4892" y3="0.338842" z3="-28662.8"/><atom id="a49" elementType="H" x3="-2.83081" y3="0.955831" z3="-28664.1"/><atom id="a50" elementType="H" x3="-6.77334" y3="-1.08224" z3="-28660.5"/><atom id="a51" elementType="H" x3="-3.7683" y3="5.48194" z3="-28663.3"/><atom id="a52" elementType="H" x3="-2.29286" y3="5.35859" z3="-28661.9"/><atom id="a53" elementType="H" x3="-3.69931" y3="6.66134" z3="-28661.7"/><atom id="a54" elementType="H" x3="-6.64933" y3="4.92041" z3="-28662.2"/><atom id="a55" elementType="H" x3="-6.114" y3="6.14718" z3="-28660.6"/><atom id="a56" elementType="H" x3="-6.73492" y3="4.32329" z3="-28660.2"/><atom id="a57" elementType="H" x3="-3.89493" y3="5.29178" z3="-28659.3"/><atom id="a58" elementType="H" x3="-4.97892" y3="-6.13583" z3="-28662.4"/><atom id="a59" elementType="H" x3="-2.86291" y3="-2.24133" z3="-28666.1"/><atom id="a60" elementType="H" x3="-0.523764" y3="-4.02833" z3="-28661.5"/><atom id="a61" elementType="H" x3="1.04731" y3="-2.84369" z3="-28661.2"/><atom id="a62" elementType="H" x3="-0.744491" y3="-2.08414" z3="-28661"/><atom id="a63" elementType="H" x3="-0.606728" y3="-1.46911" z3="-28667.5"/><atom id="a64" elementType="H" x3="1.87673" y3="-1.34554" z3="-28666.3"/><atom id="a65" elementType="H" x3="-6.73164" y3="-6.66134" z3="-28661.3"/><atom id="a66" elementType="H" x3="-8.2704" y3="-6.1688" z3="-28660.2"/><atom id="a67" elementType="H" x3="4.10518" y3="1.72368" z3="-28661.1"/><atom id="a68" elementType="H" x3="6.05963" y3="-4.85579" z3="-28661.7"/><atom id="a69" elementType="H" x3="6.90128" y3="-4.15692" z3="-28663.4"/><atom id="a70" elementType="H" x3="5.36623" y3="-5.41142" z3="-28663.5"/><atom id="a71" elementType="H" x3="6.5703" y3="1.7894" z3="-28660"/><atom id="a72" elementType="H" x3="8.2704" y3="-0.414601" z3="-28660"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a24" order="1"/><bond id="b2" atomRefs2="a2 a40" order="1"/><bond id="b3" atomRefs2="a3 a14" order="1"/><bond id="b4" atomRefs2="a3 a57" order="1"/><bond id="b5" atomRefs2="a4 a28" order="2"/><bond id="b6" atomRefs2="a5 a34" order="2"/><bond id="b7" atomRefs2="a6 a35" order="2"/><bond id="b8" atomRefs2="a7 a16" order="1"/><bond id="b9" atomRefs2="a7 a19" order="1"/><bond id="b10" atomRefs2="a7 a50" order="1"/><bond id="b11" atomRefs2="a8 a30" order="1"/><bond id="b12" atomRefs2="a8 a34" order="1"><bondStereo>W</bondStereo></bond><bond id="b13" atomRefs2="a8 a35" order="1"/><bond id="b14" atomRefs2="a9 a28" order="1"/><bond id="b15" atomRefs2="a9 a65" order="1"/><bond id="b16" atomRefs2="a9 a66" order="1"/><bond id="b17" atomRefs2="a10 a35" order="1"/><bond id="b18" atomRefs2="a10 a37" order="1"/><bond id="b19" atomRefs2="a10 a39" order="1"/><bond id="b20" atomRefs2="a11 a12" order="1"/><bond id="b21" atomRefs2="a11 a13" order="1"/><bond id="b22" atomRefs2="a11 a14" order="1"/><bond id="b23" atomRefs2="a11 a43" order="1"><bondStereo>H</bondStereo></bond><bond id="b24" atomRefs2="a12 a15" order="1"/><bond id="b25" atomRefs2="a12 a44" order="1"/><bond id="b26" atomRefs2="a12 a45" order="1"/><bond id="b27" atomRefs2="a13 a16" order="1"/><bond id="b28" atomRefs2="a13 a46" order="1"/><bond id="b29" atomRefs2="a13 a47" order="1"/><bond id="b30" atomRefs2="a14 a20" order="1"/><bond id="b31" atomRefs2="a14 a21" order="1"/><bond id="b32" atomRefs2="a15 a17" order="1"/><bond id="b33" atomRefs2="a15 a48" order="1"/><bond id="b34" atomRefs2="a15 a49" order="1"/><bond id="b35" atomRefs2="a16 a17" order="2"/><bond id="b36" atomRefs2="a17 a18" order="1"/><bond id="b37" atomRefs2="a18 a19" order="2"/><bond id="b38" atomRefs2="a18 a22" order="1"/><bond id="b39" atomRefs2="a19 a23" order="1"/><bond id="b40" atomRefs2="a20 a51" order="1"/><bond id="b41" atomRefs2="a20 a52" order="1"/><bond id="b42" atomRefs2="a20 a53" order="1"/><bond id="b43" atomRefs2="a21 a54" order="1"/><bond id="b44" atomRefs2="a21 a55" order="1"/><bond id="b45" atomRefs2="a21 a56" order="1"/><bond id="b46" atomRefs2="a22 a24" order="2"/><bond id="b47" atomRefs2="a22 a25" order="1"/><bond id="b48" atomRefs2="a23 a26" order="2"/><bond id="b49" atomRefs2="a23 a28" order="1"/><bond id="b50" atomRefs2="a24 a26" order="1"/><bond id="b51" atomRefs2="a25 a27" order="2"/><bond id="b52" atomRefs2="a25 a29" order="1"/><bond id="b53" atomRefs2="a26 a58" order="1"/><bond id="b54" atomRefs2="a30 a27" order="1"/><bond id="b55" atomRefs2="a27 a31" order="1"/><bond id="b56" atomRefs2="a29 a32" order="2"/><bond id="b57" atomRefs2="a29 a59" order="1"/><bond id="b58" atomRefs2="a30 a33" order="2"/><bond id="b59" atomRefs2="a31 a60" order="1"/><bond id="b60" atomRefs2="a31 a61" order="1"/><bond id="b61" atomRefs2="a31 a62" order="1"/><bond id="b62" atomRefs2="a32 a33" order="1"/><bond id="b63" atomRefs2="a32 a63" order="1"/><bond id="b64" atomRefs2="a33 a64" order="1"/><bond id="b65" atomRefs2="a34 a36" order="1"/><bond id="b66" atomRefs2="a36 a37" order="2"/><bond id="b67" atomRefs2="a36 a38" order="1"/><bond id="b68" atomRefs2="a37 a40" order="1"/><bond id="b69" atomRefs2="a38 a41" order="2"/><bond id="b70" atomRefs2="a38 a67" order="1"/><bond id="b71" atomRefs2="a39 a68" order="1"/><bond id="b72" atomRefs2="a39 a69" order="1"/><bond id="b73" atomRefs2="a39 a70" order="1"/><bond id="b74" atomRefs2="a40 a42" order="2"/><bond id="b75" atomRefs2="a41 a42" order="1"/><bond id="b76" atomRefs2="a41 a71" order="1"/><bond id="b77" atomRefs2="a42 a72" order="1"/></bondArray></molecule></MChemicalStruct></MDocument></cml>