File: BMS-986142_atrop2.mrv

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rdkit 202503.1-4
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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="2.837613310632427" y2="1.2340533234609063" lonePair="3"/><atom id="a2" elementType="F" x2="8.092466601926933" y2="-6.191733283799467" lonePair="3"/><atom id="a3" elementType="O" x2="-8.96027992831776" y2="0.8976799928185597" lonePair="2"/><atom id="a4" elementType="O" x2="-1.2483333233466667" y2="6.698906613075414" lonePair="2"/><atom id="a5" elementType="O" x2="4.103586633837973" y2="-0.7197866609083737" lonePair="2"/><atom id="a6" elementType="O" x2="2.5137466465566933" y2="-5.812053286836907" lonePair="2"/><atom id="a7" elementType="N" x2="-2.7293466448318933" y2="4.057013300877227" lonePair="1"/><atom id="a8" elementType="N" x2="3.30875997352992" y2="-3.26591997387264" lonePair="1"/><atom id="a9" elementType="N" x2="1.4185733219847467" y2="6.729893279494187" lonePair="1"/><atom id="a10" elementType="N" x2="5.116066625738133" y2="-5.227413291514027" lonePair="1"/><atom id="a11" elementType="C" x2="-5.89595995283232" y2="1.2079199903366398"/><atom id="a12" elementType="C" x2="-4.953106627041813" y2="-0.08959999928320034"/><atom id="a13" elementType="C" x2="-5.23235995814112" y2="2.668213311987626"/><atom id="a14" elementType="C" x2="-7.42811994057504" y2="1.0527999915775996"/><atom id="a15" elementType="C" x2="-3.3591599731267197" y2="0.09015999927871969"/><atom id="a16" elementType="C" x2="-3.63467997092256" y2="2.8111999775103995"/><atom id="a17" elementType="C" x2="-2.7293466448318933" y2="1.565386654143573"/><atom id="a18" elementType="C" x2="-1.26475998988192" y2="2.0411999836703996"/><atom id="a19" elementType="C" x2="-1.26475998988192" y2="3.5811999713504"/><atom id="a20" elementType="C" x2="-7.58323993933408" y2="2.5847733126551464"/><atom id="a21" elementType="C" x2="-7.272999941816" y2="-0.47935999616512026"/><atom id="a22" elementType="C" x2="0.11153333244106678" y2="1.2178133235908264"/><atom id="a23" elementType="C" x2="0.11171999910624009" y2="4.404586631429972"/><atom id="a24" elementType="C" x2="1.5068666546117333" y2="2.00927998392576"/><atom id="a25" elementType="C" x2="0.09379999924960014" y2="-0.321813330758827"/><atom id="a26" elementType="C" x2="1.5070533212769068" y2="3.6133066377602128"/><atom id="a27" elementType="C" x2="1.4185733219847467" y2="-1.1071199911430403"/><atom id="a28" elementType="C" x2="0.09379999924960014" y2="5.944399952444799"/><atom id="a29" elementType="C" x2="-1.24851999001184" y2="-1.0765066580546137"/><atom id="a30" elementType="C" x2="1.400653322128107" y2="-2.646933312157867"/><atom id="a31" elementType="C" x2="2.760893311246187" y2="-0.35261333051242694"/><atom id="a32" elementType="C" x2="-1.2662533232033066" y2="-2.616133312404267"/><atom id="a33" elementType="C" x2="0.058146666201493336" y2="-3.401626639453654"/><atom id="a34" elementType="C" x2="4.44107996447136" y2="-2.2222666488885334"/><atom id="a35" elementType="C" x2="3.6462533041633067" y2="-4.768399961852801"/><atom id="a36" elementType="C" x2="5.91107995271136" y2="-2.6812799785497603"/><atom id="a37" elementType="C" x2="6.248573283344746" y2="-4.18375996652992"/><atom id="a38" elementType="C" x2="7.07363994341088" y2="-1.5760266540584538"/><atom id="a39" elementType="C" x2="5.453746623036693" y2="-6.729893279494187"/><atom id="a40" elementType="C" x2="7.772333271154666" y2="-4.685333295850667"/><atom id="a41" elementType="C" x2="8.6085999311312" y2="-2.0423199836614403"/><atom id="a42" elementType="C" x2="8.96027992831776" y2="-3.60751997113984"/></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 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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="a30 a27" order="1"><bondStereo>W</bondStereo></bond><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>