File: AtropEnhancedStereo.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"><atomArray><atom id="a1" elementType="C" x2="-1.395926666665918" y2="-1.93907334565408" mrvStereoGroup="or1"/><atom id="a2" elementType="C" x2="-2.7294733226642123" y2="-2.709073339494079"/><atom id="a3" elementType="C" x2="-2.7294733226642123" y2="-4.249259993839253"/><atom id="a4" elementType="C" x2="-1.395926666665918" y2="-5.019259987679253"/><atom id="a5" elementType="C" x2="-0.06219334400245358" y2="-4.249259993839253"/><atom id="a6" elementType="C" x2="-0.06219334400245358" y2="-2.709073339494079"/><atom id="a7" elementType="C" x2="-1.3959733353861148" y2="-0.39907334636121305"/><atom id="a8" elementType="N" x2="1.2714790015423576" y2="-1.9390616027465137" lonePair="1"/><atom id="a9" elementType="C" x2="-4.063169002312405" y2="-1.9391020191919874"/><atom id="a10" elementType="C" x2="-0.06240334564024308" y2="0.3708862348422597"/><atom id="a11" elementType="C" x2="-0.06235667126360522" y2="1.911072888480215"/><atom id="a12" elementType="C" x2="-1.3958799922896536" y2="2.681113294249608"/><atom id="a13" elementType="C" x2="-2.72963664870061" y2="1.9111537187029488"/><atom id="a14" elementType="C" x2="-2.7296833230772477" y2="0.3709670650649938"/><atom id="a15" elementType="O" x2="1.2712689999045683" y2="-0.39912550190530527" lonePair="2"/><atom id="a16" elementType="C" x2="-4.063379002725441" y2="-0.3990042552370979"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="2"/><bond id="b2" atomRefs2="a2 a3" order="1"/><bond id="b3" atomRefs2="a3 a4" order="2"/><bond id="b4" atomRefs2="a4 a5" order="1"/><bond id="b5" atomRefs2="a5 a6" order="2"/><bond id="b6" atomRefs2="a6 a1" order="1"/><bond id="b7" atomRefs2="a1 a7" order="1"/><bond id="b8" atomRefs2="a2 a9" order="1"/><bond id="b9" atomRefs2="a10 a11" order="1"/><bond id="b10" atomRefs2="a11 a12" order="2"/><bond id="b11" atomRefs2="a12 a13" order="1"/><bond id="b12" atomRefs2="a13 a14" order="2"/><bond id="b13" atomRefs2="a7 a10" order="2"/><bond id="b14" atomRefs2="a7 a14" order="1"><bondStereo>W</bondStereo></bond><bond id="b15" atomRefs2="a14 a16" order="1"/><bond id="b16" atomRefs2="a10 a15" order="1"/><bond id="b17" atomRefs2="a6 a8" order="1"/></bondArray></molecule></MChemicalStruct><MElectronContainer occupation="0 0" radical="0" id="o1"><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="o2"><MElectron atomRefs="m1.a15" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a15" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o3"><MElectron atomRefs="m1.a15" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a15" difLoc="0.0 0.0 0.0"/></MElectronContainer></MDocument></cml>