File: BMS-986142_atropBad1.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="F" x2="2.1158" y2="0.5489"/><atom id="a2" elementType="C" x2="1.4029" y2="0.9642"/><atom id="a3" elementType="C" x2="0.6554" y2="0.5402"/><atom id="a4" elementType="C" x2="0.6459" y2="-0.2846"/><atom id="a5" elementType="C" x2="1.3556" y2="-0.7053"/><atom id="a6" elementType="C" x2="2.0747" y2="-0.3011"/><atom id="a7" elementType="C" x2="1.346" y2="-1.5302"/><atom id="a8" elementType="N" x2="2.3682" y2="-1.8618"/><atom id="a9" elementType="C" x2="2.9748" y2="-1.3027"/><atom id="a10" elementType="O" x2="2.794" y2="-0.4978"/><atom id="a11" elementType="C" x2="3.7623" y2="-1.5486"/><atom id="a12" elementType="C" x2="3.9431" y2="-2.3535"/><atom id="a13" elementType="N" x2="3.3364" y2="-2.9126"/><atom id="a14" elementType="C" x2="3.5173" y2="-3.7175"/><atom id="a15" elementType="C" x2="2.549" y2="-2.6667"/><atom id="a16" elementType="O" x2="1.9423" y2="-3.2258"/><atom id="a17" elementType="C" x2="4.7594" y2="-2.6222"/><atom id="a18" elementType="F" x2="4.9309" y2="-3.4292"/><atom id="a19" elementType="C" x2="5.3958" y2="-2.0448"/><atom id="a20" elementType="C" x2="5.2074" y2="-1.2063"/><atom id="a21" elementType="C" x2="4.3851" y2="-0.9565"/><atom id="a22" elementType="C" x2="0.6268" y2="-1.9345"/><atom id="a23" elementType="C" x2="-0.0827" y2="-1.5137"/><atom id="a24" elementType="C" x2="-0.0732" y2="-0.6889"/><atom id="a25" elementType="C" x2="-0.0819" y2="0.9813"/><atom id="a26" elementType="C" x2="-0.0819" y2="1.8063"/><atom id="a27" elementType="N" x2="-0.8665" y2="2.0612"/><atom id="a28" elementType="C" x2="-1.3515" y2="1.3938"/><atom id="a29" elementType="C" x2="-0.8665" y2="0.7264"/><atom id="a30" elementType="C" x2="-1.2039" y2="-0.0639"/><atom id="a31" elementType="C" x2="-2.0578" y2="-0.1602"/><atom id="a32" elementType="C" x2="-2.5629" y2="0.5349"/><atom id="a33" elementType="C" x2="-3.3837" y2="0.4518"/><atom id="a34" elementType="O" x2="-4.2045" y2="0.3687"/><atom id="a35" elementType="C" x2="-3.4668" y2="1.2725"/><atom id="a36" elementType="C" x2="-3.3006" y2="-0.369"/><atom id="a37" elementType="C" x2="-2.2074" y2="1.3172"/><atom id="a38" elementType="C" x2="0.6555" y2="2.2474"/><atom id="a39" elementType="C" x2="0.6459" y2="3.0723"/><atom id="a40" elementType="O" x2="-0.0731" y2="3.4765"/><atom id="a41" elementType="N" x2="1.3556" y2="3.4931"/><atom id="a42" elementType="C" x2="1.403" y2="1.8235"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="1"/><bond id="b2" atomRefs2="a2 a3" order="1"/><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="a7 a5" order="1"><bondStereo>H</bondStereo></bond><bond id="b7" atomRefs2="a7 a8" order="1"/><bond id="b8" atomRefs2="a8 a9" order="1"/><bond id="b9" atomRefs2="a9 a10" order="2"/><bond id="b10" atomRefs2="a9 a11" order="1"/><bond id="b11" atomRefs2="a11 a12" order="2"/><bond id="b12" atomRefs2="a12 a13" order="1"/><bond id="b13" atomRefs2="a13 a14" order="1"/><bond id="b14" atomRefs2="a13 a15" order="1"/><bond id="b15" atomRefs2="a15 a16" order="2"/><bond id="b16" atomRefs2="a12 a17" order="1"/><bond id="b17" atomRefs2="a17 a18" order="1"/><bond id="b18" atomRefs2="a17 a19" order="2"/><bond id="b19" atomRefs2="a19 a20" order="1"/><bond id="b20" atomRefs2="a20 a21" order="2"/><bond id="b21" atomRefs2="a7 a22" order="2"/><bond id="b22" atomRefs2="a22 a23" order="1"/><bond id="b23" atomRefs2="a23 a24" order="2"/><bond id="b24" atomRefs2="a3 a25" order="2"/><bond id="b25" atomRefs2="a25 a26" order="1"/><bond id="b26" atomRefs2="a26 a27" order="1"/><bond id="b27" atomRefs2="a27 a28" order="1"/><bond id="b28" atomRefs2="a28 a29" order="2"/><bond id="b29" atomRefs2="a29 a30" order="1"/><bond id="b30" atomRefs2="a30 a31" order="1"/><bond id="b31" atomRefs2="a31 a32" order="1"/><bond id="b32" atomRefs2="a32 a33" order="1"><bondStereo>H</bondStereo></bond><bond id="b33" atomRefs2="a33 a34" order="1"/><bond id="b34" atomRefs2="a33 a35" order="1"/><bond id="b35" atomRefs2="a33 a36" order="1"/><bond id="b36" atomRefs2="a32 a37" order="1"/><bond id="b37" atomRefs2="a26 a38" order="2"/><bond id="b38" atomRefs2="a38 a39" order="1"/><bond id="b39" atomRefs2="a39 a40" order="2"/><bond id="b40" atomRefs2="a39 a41" order="1"/><bond id="b41" atomRefs2="a38 a42" order="1"/><bond id="b42" atomRefs2="a42 a2" order="2"/><bond id="b43" atomRefs2="a24 a4" order="1"/><bond id="b44" atomRefs2="a29 a25" order="1"/><bond id="b45" atomRefs2="a8 a15" order="1"><bondStereo>W</bondStereo></bond><bond id="b46" atomRefs2="a37 a28" order="1"/><bond id="b47" atomRefs2="a21 a11" order="1"/></bondArray></molecule></MChemicalStruct></MDocument></cml>