File: JDQ443_atrop4.cxsmi.expected.mrv

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rdkit 202503.1-5
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<?xml version="1.0" encoding="utf-8"?>
<cml xmlns="http://www.chemaxon.com" 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="Cl" x2="-2.3128" y2="3.1804"/><atom id="a2" elementType="C" x2="-2.4843" y2="2.3736"/><atom id="a3" elementType="C" x2="-1.8712" y2="1.8214"/><atom id="a4" elementType="C" x2="-1.0865" y2="2.0764"/><atom id="a5" elementType="C" x2="-0.8316" y2="2.861"/><atom id="a6" elementType="C" x2="-1.3166" y2="3.5284"/><atom id="a7" elementType="N" x2="-0.0066" y2="2.861"/><atom id="a8" elementType="C" x2="0.478" y2="3.5284"/><atom id="a9" elementType="C" x2="0.3491" y2="4.3433"/><atom id="a10" elementType="C" x2="1.164" y2="4.4723"/><atom id="a11" elementType="C" x2="1.2929" y2="3.6576"/><atom id="a12" elementType="C" x2="1.0348" y2="5.2872"/><atom id="a13" elementType="N" x2="1.8497" y2="5.4162"/><atom id="a14" elementType="C" x2="2.3346" y2="6.0837"/><atom id="a15" elementType="O" x2="1.9992" y2="6.8374"/><atom id="a16" elementType="C" x2="3.1551" y2="5.9974"/><atom id="a17" elementType="C" x2="3.6401" y2="6.6649"/><atom id="a18" elementType="C" x2="1.9788" y2="4.6014"/><atom id="a19" elementType="N" x2="0.2482" y2="2.0765"/><atom id="a20" elementType="C" x2="-0.4191" y2="1.5915"/><atom id="a21" elementType="C" x2="-0.0067" y2="0.8771"/><atom id="a22" elementType="C" x2="0.8182" y2="0.877"/><atom id="a23" elementType="C" x2="1.2308" y2="0.1626"/><atom id="a24" elementType="C" x2="0.8182" y2="-0.5518"/><atom id="a25" elementType="N" x2="1.3686" y2="-1.1598"/><atom id="a26" elementType="C" x2="1.1985" y2="-1.9672"/><atom id="a27" elementType="N" x2="2.1174" y2="-0.8258"/><atom id="a28" elementType="C" x2="2.0325" y2="-0.01"/><atom id="a29" elementType="C" x2="-0.0067" y2="-0.5518"/><atom id="a30" elementType="C" x2="-0.4193" y2="0.1625"/><atom id="a31" elementType="C" x2="-2.0427" y2="1.0145"/><atom id="a32" elementType="C" x2="-2.8273" y2="0.7596"/><atom id="a33" elementType="N" x2="-2.8254" y2="-0.0605"/><atom id="a34" elementType="N" x2="-2.0451" y2="-0.3132"/><atom id="a35" elementType="C" x2="-1.5624" y2="0.3498"/><atom id="a36" elementType="C" x2="-3.4405" y2="1.3115"/><atom id="a37" elementType="C" x2="-3.2689" y2="2.1186"/><atom id="a38" elementType="C" x2="-3.882" y2="2.6705"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="1"/><bond id="b2" atomRefs2="a2 a3" order="2"/><bond id="b3" atomRefs2="a3 a4" order="1"/><bond id="b4" atomRefs2="a4 a5" order="2"/><bond id="b5" atomRefs2="a5 a6" order="1"/><bond id="b6" atomRefs2="a5 a7" order="1"/><bond id="b7" atomRefs2="a7 a8" order="1"/><bond id="b8" atomRefs2="a8 a9" order="1"/><bond id="b9" atomRefs2="a9 a10" order="1"/><bond id="b10" atomRefs2="a10 a11" order="1"/><bond id="b11" atomRefs2="a10 a12" order="1"/><bond id="b12" atomRefs2="a12 a13" order="1"/><bond id="b13" atomRefs2="a13 a14" order="1"/><bond id="b14" atomRefs2="a14 a15" order="2"/><bond id="b15" atomRefs2="a14 a16" order="1"/><bond id="b16" atomRefs2="a16 a17" order="2"/><bond id="b17" atomRefs2="a13 a18" order="1"/><bond id="b18" atomRefs2="a7 a19" order="1"/><bond id="b19" atomRefs2="a19 a20" order="2"/><bond id="b20" atomRefs2="a20 a21" order="1"/><bond id="b21" atomRefs2="a21 a22" order="2"/><bond id="b22" atomRefs2="a22 a23" order="1"/><bond id="b23" atomRefs2="a23 a24" order="2"/><bond id="b24" atomRefs2="a24 a25" order="1"/><bond id="b25" atomRefs2="a25 a26" order="1"/><bond id="b26" atomRefs2="a25 a27" order="1"/><bond id="b27" atomRefs2="a27 a28" order="2"/><bond id="b28" atomRefs2="a24 a29" order="1"/><bond id="b29" atomRefs2="a29 a30" order="2"/><bond id="b30" atomRefs2="a3 a31" order="1"><bondStereo>W</bondStereo></bond><bond id="b31" atomRefs2="a31 a32" order="2"/><bond id="b32" atomRefs2="a32 a33" order="1"/><bond id="b33" atomRefs2="a33 a34" order="1"/><bond id="b34" atomRefs2="a34 a35" order="2"/><bond id="b35" atomRefs2="a32 a36" order="1"/><bond id="b36" atomRefs2="a36 a37" order="2"/><bond id="b37" atomRefs2="a37 a38" order="1"/><bond id="b38" atomRefs2="a37 a2" order="1"/><bond id="b39" atomRefs2="a4 a20" order="1"><bondStereo>H</bondStereo></bond><bond id="b40" atomRefs2="a30 a21" order="1"/><bond id="b41" atomRefs2="a35 a31" order="1"/><bond id="b42" atomRefs2="a11 a8" order="1"/><bond id="b43" atomRefs2="a28 a23" order="1"/><bond id="b44" atomRefs2="a18 a10" order="1"/></bondArray></molecule></MChemicalStruct></MDocument></cml>