File: BMS-986142_atrop5.mrv

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rdkit 202503.1-5
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<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="F" x2="2.8375199772998405" y2="1.2339599901283202" lonePair="3"/><atom id="a2" elementType="F" x2="8.092373268594347" y2="-6.19163995046688" lonePair="3"/><atom id="a3" elementType="O" x2="-8.960186594985172" y2="0.8975866594859736" lonePair="2"/><atom id="a4" elementType="O" x2="-1.248426656679253" y2="6.698813279742827" lonePair="2"/><atom id="a5" elementType="O" x2="4.103493300505387" y2="-0.7196933275757862" lonePair="2"/><atom id="a6" elementType="O" x2="2.513653313224107" y2="-5.81195995350432" lonePair="2"/><atom id="a7" elementType="N" x2="-2.7292533114993063" y2="4.056919967544641" lonePair="1"/><atom id="a8" elementType="N" x2="3.308666640197334" y2="-3.2658266405400536" lonePair="1"/><atom id="a9" elementType="N" x2="1.4184799886521606" y2="6.7297999461616" lonePair="1"/><atom id="a10" elementType="N" x2="5.115973292405547" y2="-5.22731995818144" lonePair="1"/><atom id="a11" elementType="C" x2="-5.895866619499733" y2="1.2078266570040537"/><atom id="a12" elementType="C" x2="-4.953013293709226" y2="-0.08950666595061307"/><atom id="a13" elementType="C" x2="-5.232266624808533" y2="2.6681199786550405"/><atom id="a14" elementType="C" x2="-7.428026607242453" y2="1.0527066582450137"/><atom id="a15" elementType="C" x2="-3.3590666397941327" y2="0.09025333261130697"/><atom id="a16" elementType="C" x2="-3.634586637589973" y2="2.8111066441778134"/><atom id="a17" elementType="C" x2="-2.7292533114993063" y2="1.5652933208109872"/><atom id="a18" elementType="C" x2="-1.2648533232145063" y2="2.041106650337814"/><atom id="a19" elementType="C" x2="-1.2648533232145063" y2="3.581106638017814"/><atom id="a20" elementType="C" x2="-7.583146606001494" y2="2.5846799793225603"/><atom id="a21" elementType="C" x2="-7.272906608483413" y2="-0.47926666283253305"/><atom id="a22" elementType="C" x2="0.11143999910848024" y2="1.2177199902582403"/><atom id="a23" elementType="C" x2="0.11162666577365377" y2="4.404493298097387"/><atom id="a24" elementType="C" x2="1.5067733212791472" y2="2.0091866505931737"/><atom id="a25" elementType="C" x2="0.09370666591701404" y2="-0.3217199974262397"/><atom id="a26" elementType="C" x2="1.5069599879443207" y2="3.613213304427627"/><atom id="a27" elementType="C" x2="1.4184799886521606" y2="-1.107026657810453"/><atom id="a28" elementType="C" x2="0.09370666591701404" y2="5.944306619112214"/><atom id="a29" elementType="C" x2="-1.2486133233444263" y2="-1.0764133247220264"/><atom id="a30" elementType="C" x2="1.4005599887955205" y2="-2.64683997882528"/><atom id="a31" elementType="C" x2="2.7607999779136003" y2="-0.3525199971798396"/><atom id="a32" elementType="C" x2="-1.2663466565358927" y2="-2.61603997907168"/><atom id="a33" elementType="C" x2="0.05805333286890679" y2="-3.401533306121066"/><atom id="a34" elementType="C" x2="4.440986631138774" y2="-2.2221733155559464"/><atom id="a35" elementType="C" x2="3.6461599708307206" y2="-4.768306628520214"/><atom id="a36" elementType="C" x2="5.9109866193787735" y2="-2.681186645217173"/><atom id="a37" elementType="C" x2="6.248479950012161" y2="-4.183666633197333"/><atom id="a38" elementType="C" x2="7.073546610078294" y2="-1.5759333207258663"/><atom id="a39" elementType="C" x2="5.453653289704107" y2="-6.7297999461616"/><atom id="a40" elementType="C" x2="7.77223993782208" y2="-4.68523996251808"/><atom id="a41" elementType="C" x2="8.608506597798614" y2="-2.042226650328853"/><atom id="a42" elementType="C" x2="8.960186594985172" y2="-3.6074266378072526"/></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="a4 a28" order="2"/><bond id="b5" atomRefs2="a5 a34" order="2"/><bond id="b6" atomRefs2="a6 a35" order="2"/><bond id="b7" atomRefs2="a7 a16" order="1"/><bond id="b8" atomRefs2="a7 a19" order="1"/><bond id="b9" atomRefs2="a8 a30" order="1"/><bond id="b10" atomRefs2="a8 a34" order="1"><bondStereo>H</bondStereo></bond><bond id="b11" atomRefs2="a8 a35" order="1"><bondStereo>W</bondStereo></bond><bond id="b12" atomRefs2="a9 a28" order="1"/><bond id="b13" atomRefs2="a10 a35" order="1"/><bond id="b14" atomRefs2="a10 a37" order="1"/><bond id="b15" atomRefs2="a10 a39" order="1"/><bond id="b16" atomRefs2="a11 a12" order="1"/><bond id="b17" atomRefs2="a11 a13" order="1"/><bond id="b18" atomRefs2="a11 a14" order="1"><bondStereo>H</bondStereo></bond><bond id="b19" atomRefs2="a12 a15" order="1"/><bond id="b20" atomRefs2="a13 a16" order="1"/><bond id="b21" atomRefs2="a14 a20" order="1"/><bond id="b22" atomRefs2="a14 a21" order="1"/><bond id="b23" atomRefs2="a15 a17" order="1"/><bond id="b24" atomRefs2="a16 a17" order="2"/><bond id="b25" atomRefs2="a17 a18" order="1"/><bond id="b26" atomRefs2="a18 a19" order="2"/><bond id="b27" atomRefs2="a18 a22" order="1"/><bond id="b28" atomRefs2="a19 a23" order="1"/><bond id="b29" atomRefs2="a22 a24" order="2"/><bond id="b30" atomRefs2="a22 a25" order="1"/><bond id="b31" atomRefs2="a23 a26" order="2"/><bond id="b32" atomRefs2="a23 a28" order="1"/><bond id="b33" atomRefs2="a24 a26" order="1"/><bond id="b34" atomRefs2="a25 a27" order="2"/><bond id="b35" atomRefs2="a25 a29" order="1"/><bond id="b36" atomRefs2="a27 a30" order="1"/><bond id="b37" atomRefs2="a27 a31" order="1"/><bond id="b38" atomRefs2="a29 a32" order="2"/><bond id="b39" atomRefs2="a30 a33" order="2"/><bond id="b40" atomRefs2="a32 a33" order="1"/><bond id="b41" atomRefs2="a34 a36" order="1"/><bond id="b42" atomRefs2="a36 a37" order="2"/><bond id="b43" atomRefs2="a36 a38" order="1"/><bond id="b44" atomRefs2="a37 a40" order="1"/><bond id="b45" atomRefs2="a38 a41" order="2"/><bond id="b46" atomRefs2="a40 a42" order="2"/><bond id="b47" atomRefs2="a41 a42" 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.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="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.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="o6"><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="o7"><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="o8"><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="o9"><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="o10"><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="o11"><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="o12"><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="o13"><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o14"><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o15"><MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o16"><MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o17"><MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o18"><MElectron atomRefs="m1.a10" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a10" difLoc="0.0 0.0 0.0"/></MElectronContainer></MDocument></cml>