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MolID_32.cml
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MolID_32.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_32" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="0.81886639" y3="-3.33280255" z3="1.18708288" formalCharge="0" hydrogenCount="3">
<scalar title="valency" dataType="xsd:string">3.8917</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.8917</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.44723</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.33893</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61231</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01276</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.54439</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61231</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.54439</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01276</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.22463</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.08879</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02551</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.195093750000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04412236229691174</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.579356202343255</scalar>
</atom>
<atom id="a2" elementType="C" x3="1.0703752" y3="-2.48535895" z3="-0.03274474" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.7079</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.7079</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.17962</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.88753</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56839</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03898</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.3364</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56839</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.3364</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03898</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13678</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.67279</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07795</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.202687500000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.003887115326199165</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.07971726272475932</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.360170500026736</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.06026719936749</scalar>
</atom>
<atom id="a3" elementType="C" x3="0.43235617" y3="-1.34424919" z3="-0.33304433" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83972</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83972</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.26312</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.10283</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59465</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02583</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43093</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59465</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43093</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02583</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18931</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86186</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05167</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.719875000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.003887115326199165</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.08117023188516428</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.349101957846573</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.045645906935274</scalar>
</atom>
<atom id="a4" elementType="C" x3="-0.64477121" y3="-0.71173179" z3="0.45354422" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.77577</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.77577</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.28345</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.05922</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.57981</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03698</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41283</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.57981</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41283</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03698</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.15962</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.82565</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07395</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">true</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.885500000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.005095597022350255</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.933204143357047</scalar>
</atom>
<atom id="a5" elementType="C" x3="-0.68093304" y3="0.82594555" z3="0.73843403" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.80758</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.80758</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.40953</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.21711</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58926</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03164</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.48765</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58926</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.48765</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03164</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17852</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.9753</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06329</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">true</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.738875</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05150956121671132</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.455168024831819</scalar>
</atom>
<atom id="a6" elementType="C" x3="-1.73564034" y3="0.12962983" z3="-0.1427539" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.65654</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.65654</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.18916</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.8457</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.52693</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05162</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.3443</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.52693</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.3443</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05162</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.05385</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.6886</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.10325</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">true</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">4</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.798125000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.016196295669714318</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.831966092846883</scalar>
</atom>
<atom id="a7" elementType="C" x3="-1.78968935" y3="0.39343064" z3="-1.63498595" formalCharge="0" hydrogenCount="3">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90574</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90574</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.41265</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.31838</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61647</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01188</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.53085</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61647</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.53085</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01188</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.23293</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.06169</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02376</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.833812500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05853815000929173</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.449043913340379</scalar>
</atom>
<atom id="a8" elementType="C" x3="-3.1104446" y3="0.02849524" z3="0.49701256" formalCharge="0" hydrogenCount="3">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89907</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89907</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.41915</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.31821</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61863</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01208</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.5284</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61863</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.5284</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01208</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.23726</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.05679</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02417</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.833812500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05853815000929173</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.449043913340379</scalar>
</atom>
<atom id="a9" elementType="C" x3="0.34280758" y3="1.70973999" z3="0.17983667" formalCharge="0" hydrogenCount="0">
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<bond id="a4_a17" atomRefs2="a4 a17" order="S"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="S"/>
<bond id="a5_a9" atomRefs2="a5 a9" order="S"/>
<bond id="a5_a18" atomRefs2="a5 a18" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="S"/>
<bond id="a6_a8" atomRefs2="a6 a8" order="S"/>
<bond id="a7_a19" atomRefs2="a7 a19" order="S"/>
<bond id="a7_a20" atomRefs2="a7 a20" order="S"/>
<bond id="a7_a21" atomRefs2="a7 a21" order="S"/>
<bond id="a8_a22" atomRefs2="a8 a22" order="S"/>
<bond id="a8_a23" atomRefs2="a8 a23" order="S"/>
<bond id="a8_a24" atomRefs2="a8 a24" order="S"/>
<bond id="a9_a10" atomRefs2="a9 a10" order="D"/>
<bond id="a9_a11" atomRefs2="a9 a11" order="S"/>
<bond id="a12_a25" atomRefs2="a12 a25" order="S"/>
<bond id="a12_a26" atomRefs2="a12 a26" order="S"/>
<bond id="a12_a27" atomRefs2="a12 a27" order="S"/>
</bondArray>
</molecule>