File: DataSgroup.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">
                <atomArray>
                    <atom id="a1" elementType="C" x2="-0.6668413869397369" y2="1.540000000000001" sgroupRef="sg3"/>
                    <atom id="a2" elementType="C" x2="-2.000481732890549" y2="2.3100000000000005" sgroupRef="sg3"/>
                    <atom id="a3" elementType="O" x2="0.6667973271676573" y2="-2.3100000000000005" lonePair="2" sgroupRef="sg1"/>
                    <atom id="a4" elementType="N" x2="-2.000481732890549" y2="-0.7700000000000014" lonePair="1" sgroupRef="sg1"/>
                    <atom id="a5" elementType="C" x2="0.6667973271676573" y2="-0.7700000000000014" sgroupRef="sg1"/>
                    <atom id="a6" elementType="C" x2="-0.6668413869397369" y2="-1.7763568394002505e-15" sgroupRef="sg1"/>
                    <atom id="a7" elementType="N" x2="2.000481732890549" y2="-0.000008159217054881651" lonePair="1" sgroupRef="sg2"/>
                </atomArray>
                <bondArray>
                    <bond id="b1" atomRefs2="a6 a1" order="1">
                        <bondStereo>W</bondStereo>
                    </bond>
                    <bond id="b2" atomRefs2="a1 a2" order="1"/>
                    <bond id="b3" atomRefs2="a5 a3" order="2"/>
                    <bond id="b4" atomRefs2="a6 a4" order="1"/>
                    <bond id="b5" atomRefs2="a6 a5" order="1"/>
                    <bond id="b6" atomRefs2="a5 a7" order="1"/>
                </bondArray>
                <molecule molID="m2" id="sg1" role="DataSgroup" atomRefs="a1 a2 a3 a4 a5 a6 a7" context="Fragment" fieldName="TestFrag" x="-0.6668413869397369" y="1.540000000000001" placement="Relative" unitsDisplayed="Unit displayed" queryType="mQ" queryOp="&lt;&gt;" fieldData="qqwwq" units="mg"/>
                <molecule molID="m3" id="sg2" role="DataSgroup" atomRefs="a7" context="Atom" fieldName="TestAtom" x="0" y="0" placement="Relative" unitsDisplayed="Unit not displayed" fieldData="OH"/>
                <molecule molID="m4" id="sg3" role="DataSgroup" atomRefs="a1 a2" context="Single Bond" fieldName="testBond" x="0" y="0" placement="Relative" fieldData="wqreqwer"/></molecule>
        </MChemicalStruct>
        <MElectronContainer occupation="0 0" radical="0" id="o1">
            <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="o2">
            <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="o3">
            <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="o4">
            <MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/>
            <MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/>
        </MElectronContainer>
    </MDocument>
</cml>