File: EmbeddedSgroupSUP_MULTICENTER.mrv.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="H" x2="0.00000" y2="0.00000"/><atom id="a2" elementType="O" x2="3.08" y2="0.00000"/><atom id="a3" elementType="R" x2="1.54" y2="0.00000" sgroupRef="sg1"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a3" order="1"/><bond id="b2" atomRefs2="a3 a2" order="1"/></bondArray><molecule molID="m2" id="sg1" role="SuperatomSgroup" title="Xle"><atomArray><atom id="a4" elementType="N" x2="0.2063" y2="0.00000" sgroupAttachmentPoint="1"/><atom id="a5" elementType="C" x2="2.8737" y2="0.00000" sgroupAttachmentPoint="2"/><atom id="a6" elementType="C" x2="0.2063" y2="4.62"/><atom id="a7" elementType="C" x2="0.2063" y2="3.08"/><atom id="a8" elementType="C" x2="1.54" y2="2.31"/><atom id="a9" elementType="C" x2="1.54" y2="0.77"/><atom id="a10" elementType="C" x2="3.1831" y2="2.695"/><atom id="a11" elementType="O" x2="2.8737" y2="-1.54"/></atomArray><bondArray><bond id="b3" atomRefs2="a6 a7" order="1"/><bond id="b4" atomRefs2="a7 a8" order="1"/><bond id="b5" atomRefs2="a8 a9" order="1"/><bond id="b6" atomRefs2="a9 a4" order="1"><bondStereo>W</bondStereo></bond><bond id="b7" atomRefs2="a9 a5" order="1"/><bond id="b8" atomRefs2="a5 a11" order="2"/></bondArray><AttachmentPointArray><attachmentPoint atom="a4" order="1" bond="b1"/><attachmentPoint atom="a5" order="2" bond="b2"/></AttachmentPointArray></molecule></molecule></MChemicalStruct></MDocument></cml>