File: EmbeddedSgroupMULTICENTER_SUP.mrv

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rdkit 202503.1-5
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file content (48 lines) | stat: -rw-r--r-- 2,799 bytes parent folder | download | duplicates (2)
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<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" version="ChemAxon file format v20.20.0, generated by vunknown" xsi:schemaLocation="http://www.chemaxon.com http://www.chemaxon.com/marvin/schema/mrvSchema_20_20_0.xsd">
    <MDocument xmlns="">
        <MChemicalStruct>
            <molecule molID="m1">
                <atomArray>
                    <atom id="a1" elementType="C" x2="15.225000000000001" y2="-9.8625" sgroupRef="sg1"/>
                    <atom id="a2" elementType="C" x2="16.44204126014696" y2="-10.746732882803618" sgroupRef="sg1"/>
                    <atom id="a3" elementType="C" x2="14.00795873985304" y2="-10.746732882803618" sgroupRef="sg1"/>
                    <atom id="a4" elementType="C" x2="15.977164515862558" y2="-12.17740840219622" sgroupRef="sg1"/>
                    <atom id="a5" elementType="C" x2="14.472835484137445" y2="-12.17740840219622" sgroupRef="sg1"/>
                    <atom id="a6" elementType="R" x2="15.225000000000001" y2="-8.397244449618395"  sgroupRef="sg2"/>
                    <atom id="a11" elementType="Cl" x2="13.0" y2="-10.7"/>
					<atom id="a18" elementType="X" x2="-0.85261" y2="-2.7923"/>
					<atom id="a19" elementType="Br" x2="1.1125000000000005" y2="-0.6337518310926612"/>

                </atomArray>
                <bondArray>
                    <bond id="b1" atomRefs2="a1 a2" order="1"/>
                    <bond id="b2" atomRefs2="a1 a3" order="1"/>
                    <bond id="b3" atomRefs2="a2 a4" order="1"/>
                    <bond id="b4" atomRefs2="a3 a5" order="1"/>
                    <bond id="b5" atomRefs2="a4 a5" order="1"/>
                    <bond id="b6" atomRefs2="a1 a6" order="1"/>
                    <bond id="b10" atomRefs2="a3 a11" order="1"/>
                    <bond id="b10" atomRefs2="a18 a19" order="1"/>
                </bondArray>
				<molecule id="sg1" role="MulticenterSgroup" molID="m2" atomRefs="a1 a2 a3 a4 a5" center="a18" >
					<molecule molID="m3" id="sg2" role="SuperatomSgroup" title="tBu">
						<atomArray>
							<atom id="a7" elementType="C" x2="15.225" y2="-8.3972" sgroupAttachmentPoint="1"/>
							<atom id="a8" elementType="C" x2="16.5279" y2="-9.1494"/>
							<atom id="a9" elementType="C" x2="13.9222" y2="-9.1494"/>
							<atom id="a10" elementType="C" x2="15.225" y2="-6.8929"/>
						</atomArray>
						<bondArray>
							<bond id="b7" atomRefs2="a7 a8" order="1"/>
							<bond id="b8" atomRefs2="a7 a9" order="1"/>
							<bond id="b9" atomRefs2="a7 a10" order="1"/>
						</bondArray>
						<AttachmentPointArray>
							<AttachmentPoint atom="a7" order="1" bond="b6"/>
						</AttachmentPointArray>
					</molecule>	
				</molecule>
            </molecule>
        </MChemicalStruct>
    </MDocument>
</cml>