File: RP-6306_atrop5.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 (1 line) | stat: -rw-r--r-- 5,062 bytes
parent folder | download | duplicates (4)
<cml xmlns="http://www.chemaxon.com" version="ChemAxon file format v20.20.0, generated by vunknown" 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" absStereo="true"><atomArray><atom id="a1" elementType="O" x2="2.4611066469778136" y2="5.6349999549200005" lonePair="2"/><atom id="a2" elementType="O" x2="-4.559986630186773" y2="-0.7273466608478925" lonePair="2"/><atom id="a3" elementType="N" x2="0.5281733291079469" y2="-0.17723999858207906" lonePair="1"/><atom id="a4" elementType="N" x2="0.828706660037013" y2="-2.9679066429234124" lonePair="1"/><atom id="a5" elementType="N" x2="-0.7111066609778134" y2="2.2613733152423476" lonePair="1"/><atom id="a6" elementType="N" x2="-3.7313733034823464" y2="1.8079599855363209" lonePair="1"/><atom id="a7" elementType="C" x2="0.05870666619701348" y2="-1.6341733202599458"/><atom id="a8" elementType="C" x2="-1.48091998815264" y2="-1.6341733202599458"/><atom id="a9" elementType="C" x2="1.9501999843983997" y2="1.5929199872566406"/><atom id="a10" elementType="C" x2="-0.7111066609778134" y2="0.7213733275623475"/><atom id="a11" elementType="C" x2="-1.9501999843984" y2="-0.17723999858207906"/><atom id="a12" elementType="C" x2="1.6326799869385598" y2="3.0998799752009614"/><atom id="a13" elementType="C" x2="3.4138533060225065" y2="1.1144933244173876"/><atom id="a14" elementType="C" x2="-2.2507333153274667" y2="-2.9679066429234124"/><atom id="a15" elementType="C" x2="-1.48091998815264" y2="-4.301453298921706"/><atom id="a16" elementType="C" x2="0.05870666619701348" y2="-4.301453298921706"/><atom id="a17" elementType="C" x2="2.7788133111028266" y2="4.128226633640854"/><atom id="a18" elementType="C" x2="4.559986630186773" y2="2.143026649522454"/><atom id="a19" elementType="C" x2="-3.41403997268768" y2="0.30118666425717433"/><atom id="a20" elementType="C" x2="0.1688399986492799" y2="3.578306638040214"/><atom id="a21" elementType="C" x2="3.7313733034823464" y2="-0.3922799968617591"/><atom id="a22" elementType="C" x2="4.242466632726933" y2="3.6497999708016007"/><atom id="a23" elementType="C" x2="-2.2507333153274667" y2="-5.63499995492"/><atom id="a24" elementType="C" x2="0.828706660037013" y2="-5.63499995492"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a17" order="1"/><bond id="b2" atomRefs2="a2 a19" order="2"/><bond id="b3" atomRefs2="a3 a7" order="1"><bondStereo>H</bondStereo></bond><bond id="b4" atomRefs2="a3 a9" order="1"/><bond id="b5" atomRefs2="a3 a10" order="1"><bondStereo>W</bondStereo></bond><bond id="b6" atomRefs2="a4 a7" order="1"/><bond id="b7" atomRefs2="a4 a16" order="2"/><bond id="b8" atomRefs2="a5 a10" order="1"/><bond id="b9" atomRefs2="a6 a19" order="1"/><bond id="b10" atomRefs2="a7 a8" order="2"/><bond id="b11" atomRefs2="a8 a11" order="1"/><bond id="b12" atomRefs2="a8 a14" order="1"/><bond id="b13" atomRefs2="a9 a12" order="2"/><bond id="b14" atomRefs2="a9 a13" order="1"/><bond id="b15" atomRefs2="a10 a11" order="2"/><bond id="b16" atomRefs2="a11 a19" order="1"/><bond id="b17" atomRefs2="a12 a17" order="1"/><bond id="b18" atomRefs2="a12 a20" order="1"/><bond id="b19" atomRefs2="a13 a18" order="2"/><bond id="b20" atomRefs2="a13 a21" order="1"/><bond id="b21" atomRefs2="a14 a15" order="2"/><bond id="b22" atomRefs2="a15 a16" order="1"/><bond id="b23" atomRefs2="a15 a23" order="1"/><bond id="b24" atomRefs2="a16 a24" order="1"/><bond id="b25" atomRefs2="a17 a22" order="2"/><bond id="b26" atomRefs2="a18 a22" order="1"/></bondArray></molecule></MChemicalStruct><MElectronContainer occupation="0 0" radical="0" id="o1"><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o2"><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o3"><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o4"><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o5"><MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o6"><MElectron atomRefs="m1.a4" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a4" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o7"><MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o8"><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/></MElectronContainer></MDocument></cml>