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MolID_428.cml
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MolID_428.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_428" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="1.74751265" y3="2.73899598" z3="-0.4261663" formalCharge="0" hydrogenCount="3">
<scalar title="valency" dataType="xsd:string">3.90602</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90602</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.47142</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.37744</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61748</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01298</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.55826</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61748</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.55826</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01298</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.23497</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.11652</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02595</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">6.527109375000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04357021200070579</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.584182271439578</scalar>
</atom>
<atom id="a2" elementType="C" x3="0.45708339" y3="1.99918553" z3="-0.29655258" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.63515</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.63515</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.21992</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.85507</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56835</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03993</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.31926</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56835</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.31926</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03993</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13669</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.63853</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07985</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">8.866718750000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.07315116225543312</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.410292402840698</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.119584828812679</scalar>
</atom>
<atom id="a3" elementType="C" x3="-0.69117202" y3="2.37878439" z3="0.27923193" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.8662</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.8662</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.33644</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.20264</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61538</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0239</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.46205</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61538</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.46205</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0239</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.23075</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.92409</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0478</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">7.9496093750000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.08190114141038787</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.343537074726414</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.039295211499601</scalar>
</atom>
<atom id="a4" elementType="C" x3="-1.6436953" y3="1.19133664" z3="0.26345187" formalCharge="0" hydrogenCount="1">
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<scalar title="valency" dataType="xsd:string">3.79188</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.79188</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.28618</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.07807</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.57746</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03798</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4236</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.57746</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4236</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03798</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.15492</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.8472</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07595</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.949593750000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.021907380276402134</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.781477803901172</scalar>
</atom>
<atom id="a5" elementType="C" x3="-1.22121299" y3="0.52369283" z3="-1.0640352" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.82515</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.82515</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.3937</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.21885</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60995</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02367</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.47581</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60995</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.47581</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02367</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.21989</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.95162</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04734</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.264593750000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.03989739302246052</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.61717801548476</scalar>
</atom>
<atom id="a6" elementType="C" x3="0.2795431" y3="0.53211382" z3="-0.69505879" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83468</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83468</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.30785</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.14253</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58559</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03703</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44864</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58559</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44864</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03703</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17118</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89729</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07407</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.846687500000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.013636225815845409</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.856170855242945</scalar>
</atom>
<atom id="a7" elementType="C" x3="0.29220652" y3="-0.24268212" z3="0.67532288" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.70639</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.70639</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.32202</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.02841</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56908</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03438</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41075</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56908</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41075</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03438</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13815</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.8215</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06875</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.700625000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.0032546620595308644</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.010128786303293</scalar>
</atom>
<atom id="a8" elementType="C" x3="-1.09215643" y3="0.14144713" z3="1.28424274" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83149</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83149</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.40108</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.23257</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60374</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02161</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.49093</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60374</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.49093</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02161</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20749</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.98186</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04322</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.387000000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04007634736390896</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.614967866235672</scalar>
</atom>
<atom id="a9" elementType="C" x3="0.58121809" y3="-1.75932523" z3="0.61978416" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.87361</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.87361</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.05046</scalar>
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