File: RadicalTests.mrv

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rdkit 202503.6-4
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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="N" x2="-15.5" y2="5.159293333333333" lonePair="1"/>
                    <atom id="a2" elementType="C" x2="-16.25" y2="6.458333333333333"/>
                    <atom id="a3" elementType="O" x2="-15.5" y2="7.757373333333333" formalCharge="-1" lonePair="3"/>
                    <atom id="a4" elementType="C" x2="-17.75" y2="6.458333333333333"/>
                    <atom id="a5" elementType="C" x2="-18.5" y2="5.159293333333333" radical="divalent"/>
                    <atom id="a6" elementType="C" x2="-20" y2="5.159293333333333" radical="divalent1"/>
                    <atom id="a7" elementType="C" x2="-20.75" y2="6.458333333333333" isotope="13" radical="monovalent"/>
                    <atom id="a8" elementType="C" x2="-20" y2="7.757373333333333" radical="trivalent4"/>
                </atomArray>
                <bondArray>
                    <bond id="b1" atomRefs2="a2 a1" order="1"/>
                    <bond id="b2" atomRefs2="a2 a3" order="1"/>
                    <bond id="b3" atomRefs2="a2 a4" order="1"/>
                    <bond id="b4" atomRefs2="a4 a5" order="1"/>
                    <bond id="b5" atomRefs2="a5 a6" order="1"/>
                    <bond id="b6" atomRefs2="a6 a7" order="1"/>
                    <bond id="b7" atomRefs2="a7 a8" order="1"/>
                </bondArray>
            </molecule>
        </MChemicalStruct>
        <MElectronContainer occupation="0 0" radical="0" id="o1">
            <MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/>
            <MElectron atomRefs="m1.a1" 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.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="o4">
            <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" radical="1" id="o5">
            <MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/>
        </MElectronContainer>
        <MElectronContainer occupation="0" radical="1" id="o6">
            <MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/>
        </MElectronContainer>
        <MElectronContainer occupation="0 0" radical="1" id="o7">
            <MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/>
            <MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/>
        </MElectronContainer>
        <MElectronContainer occupation="0" radical="1" id="o8">
            <MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/>
        </MElectronContainer>
        <MElectronContainer occupation="0" radical="1" id="o9">
            <MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/>
        </MElectronContainer>
        <MElectronContainer occupation="0" radical="1" id="o10">
            <MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/>
        </MElectronContainer>
        <MElectronContainer occupation="0" radical="1" id="o11">
            <MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/>
        </MElectronContainer>
    </MDocument>
</cml>