File: JDQ443_atrop1.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="Cl" x2="-4.092314756670063" y2="1.3915195785050063" lonePair="3"/><atom id="a2" elementType="O" x2="3.9584465777101676" y2="8.219356823363192" lonePair="2"/><atom id="a3" elementType="N" x2="3.679321155750556" y2="5.565891608052157" lonePair="1"/><atom id="a4" elementType="N" x2="0.2134982742547259" y2="0.7951807171411271" lonePair="1"/><atom id="a5" elementType="N" x2="0.6892250803771941" y2="-0.6695276007673359" lonePair="1"/><atom id="a6" elementType="N" x2="-5.0493695479509775" y2="-4.659434134062918" lonePair="1"/><atom id="a7" elementType="N" x2="-3.5925028806928854" y2="-5.131240114860201" lonePair="1"/><atom id="a8" elementType="N" x2="2.7810787443474188" y2="-6.711892838813425" lonePair="1"/><atom id="a9" elementType="N" x2="4.1791330317277335" y2="-6.088294906141115" lonePair="1"/><atom id="a10" elementType="C" x2="2.399078334093663" y2="3.8035739773653514"/><atom id="a11" elementType="C" x2="0.8776114019539485" y2="3.5627232788182646"/><atom id="a12" elementType="C" x2="2.639742326672886" y2="2.2824804571613706"/><atom id="a13" elementType="C" x2="1.118275394533172" y2="2.0412563466785496"/><atom id="a14" elementType="C" x2="2.157854223610842" y2="5.32504090950507"/><atom id="a15" elementType="C" x2="3.9203585602655115" y2="4.044611381880308"/><atom id="a16" elementType="C" x2="4.5846583939325996" y2="6.812153943557446"/><atom id="a17" elementType="C" x2="-1.3268259606394506" y2="0.7951807171411271"/><atom id="a18" elementType="C" x2="-1.802739472729785" y2="-0.6697143067352016"/><atom id="a19" elementType="C" x2="-0.5566638431923623" y2="-1.5750515449172457"/><atom id="a20" elementType="C" x2="6.1165808602728085" y2="6.651026693289122"/><atom id="a21" elementType="C" x2="-2.2323499047893605" y2="2.0412563466785496"/><atom id="a22" elementType="C" x2="-3.267821202573979" y2="-1.1458145247934022"/><atom id="a23" elementType="C" x2="0.21331156828685993" y2="-2.9088789793516696"/><atom id="a24" elementType="C" x2="7.022104804422718" y2="7.897289028794411"/><atom id="a25" elementType="C" x2="-3.588021937464102" y2="-2.6523449795038396"/><atom id="a26" elementType="C" x2="-4.412515491560185" y2="-0.11482417023756586"/><atom id="a27" elementType="C" x2="1.7534490972131707" y2="-2.909065685319536"/><atom id="a28" elementType="C" x2="-0.5570372551280942" y2="-4.243079825721825"/><atom id="a29" elementType="C" x2="-5.052916961340431" y2="-3.128258491594173"/><atom id="a30" elementType="C" x2="-5.877410515436512" y2="-0.5909243882957664"/><atom id="a31" elementType="C" x2="2.5237979206281245" y2="-4.242893119753959"/><atom id="a32" elementType="C" x2="-2.691273173803892" y2="-3.8933795479088804"/><atom id="a33" elementType="C" x2="0.21331156828685993" y2="-5.576720554188383"/><atom id="a34" elementType="C" x2="-6.197797956294502" y2="-2.0978282549419354"/><atom id="a35" elementType="C" x2="1.7534490972131707" y2="-5.576720554188383"/><atom id="a36" elementType="C" x2="-7.022104804422719" y2="0.4395058483564718"/><atom id="a37" elementType="C" x2="4.020619665009533" y2="-4.565147620290608"/><atom id="a38" elementType="C" x2="2.4634918930074194" y2="-8.219356823363192"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a26" order="1"/><bond id="b2" atomRefs2="a2 a16" order="2"/><bond id="b3" atomRefs2="a3 a14" order="1"/><bond id="b4" atomRefs2="a3 a15" order="1"/><bond id="b5" atomRefs2="a3 a16" order="1"/><bond id="b6" atomRefs2="a4 a5" order="1"/><bond id="b7" atomRefs2="a4 a13" order="1"/><bond id="b8" atomRefs2="a4 a17" order="1"/><bond id="b9" atomRefs2="a5 a19" order="2"/><bond id="b10" atomRefs2="a6 a7" order="1"/><bond id="b11" atomRefs2="a6 a29" order="1"/><bond id="b12" atomRefs2="a7 a32" order="2"/><bond id="b13" atomRefs2="a8 a9" order="1"/><bond id="b14" atomRefs2="a8 a35" order="1"/><bond id="b15" atomRefs2="a8 a38" order="1"/><bond id="b16" atomRefs2="a9 a37" order="2"/><bond id="b17" atomRefs2="a10 a11" order="1"/><bond id="b18" atomRefs2="a10 a12" order="1"/><bond id="b19" atomRefs2="a10 a14" order="1"/><bond id="b20" atomRefs2="a10 a15" order="1"/><bond id="b21" atomRefs2="a11 a13" order="1"/><bond id="b22" atomRefs2="a12 a13" order="1"/><bond id="b23" atomRefs2="a16 a20" order="1"/><bond id="b24" atomRefs2="a17 a18" order="2"/><bond id="b25" atomRefs2="a17 a21" order="1"/><bond id="b26" atomRefs2="a18 a19" order="1"><bondStereo>H</bondStereo></bond><bond id="b27" atomRefs2="a18 a22" order="1"/><bond id="b28" atomRefs2="a19 a23" order="1"/><bond id="b29" atomRefs2="a20 a24" order="2"/><bond id="b30" atomRefs2="a22 a25" order="1"/><bond id="b31" atomRefs2="a22 a26" order="2"/><bond id="b32" atomRefs2="a23 a27" order="2"/><bond id="b33" atomRefs2="a23 a28" order="1"/><bond id="b34" atomRefs2="a25 a29" order="2"/><bond id="b35" atomRefs2="a25 a32" order="1"/><bond id="b36" atomRefs2="a26 a30" order="1"/><bond id="b37" atomRefs2="a27 a31" order="1"/><bond id="b38" atomRefs2="a28 a33" order="2"/><bond id="b39" atomRefs2="a29 a34" order="1"/><bond id="b40" atomRefs2="a30 a34" order="2"/><bond id="b41" atomRefs2="a30 a36" order="1"/><bond id="b42" atomRefs2="a31 a35" order="2"/><bond id="b43" atomRefs2="a31 a37" order="1"/><bond id="b44" atomRefs2="a33 a35" 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.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="o7"><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="o8"><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="o9"><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="o10"><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="o11"><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="o12"><MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/></MElectronContainer></MDocument></cml>