/
MolID_323.cml
773 lines (773 loc) · 58.4 KB
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MolID_323.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_323" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="O" x3="-3.3334721" y3="0.01003378" z3="-0.07348517" formalCharge="0" hydrogenCount="0">
<scalar title="valency" dataType="xsd:string">2.28673</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.28673</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.00046</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.28719</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.90584</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.029</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.20875</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.90584</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.20875</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.029</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.81168</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.4175</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05801</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">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.4943437500000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.115662377011725</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.284001334434486</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.22057974914571</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">13.203101278757073</scalar>
</atom>
<atom id="a2" elementType="C" x3="-2.16519964" y3="0.00696475" z3="-0.05059255" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85928</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85928</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.82454</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.68382</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5947</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.07538</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.17183</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5947</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.17183</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.07538</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18939</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.34367</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.15076</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP1</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.1466875</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.13165196527096718</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.2341780367489123</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.94342017603629</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">11.054316974195899</scalar>
</atom>
<atom id="a3" elementType="C" x3="-0.84168863" y3="0.00339444" z3="-0.02454099" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.55397</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.55397</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.51267</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.06664</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56001</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03495</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43835</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56001</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43835</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03495</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.12003</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.8767</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06991</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">10.839375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.015989588259242148</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.040167410935328794</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.301657605265578</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.163442290596066</scalar>
</atom>
<atom id="a4" elementType="C" x3="-0.13674484" y3="1.31419506" z3="-0.04125605" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.62897</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.62897</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24797</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.87694</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56665</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04197</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.32984</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56665</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.32984</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04197</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13331</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.65968</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08395</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">10.612718750000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.00680952025405302</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.013631435252170764</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.872263201542733</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.664140022582428</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a5" elementType="C" x3="-0.65301349" y3="2.42859108" z3="0.6339589" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91009</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91009</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24652</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.15661</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60011</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02603</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.45216</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60011</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.45216</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02603</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20022</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.90433</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05206</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.731546875</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.00680952025405302</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.054058766216507174</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.55698334330051</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.292098472488762</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a6" elementType="C" x3="-0.00488574" y3="3.6585517" z3="0.57700177" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90481</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90481</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.21369</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.1185</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59816</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02649</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4346</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59816</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4346</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02649</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19631</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.8692</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05299</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.784960937500003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">1.0538298565302657E-4</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06142011496002977</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.500257003579069</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.225432168669064</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="C" x3="1.18170058" y3="3.79450607" z3="-0.13823208" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85476</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85476</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.2546</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.10936</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59589</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02656</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43223</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59589</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43223</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02656</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19178</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86446</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05312</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.31166796875</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-1.0538298565302657E-4</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06197903806614208</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.495958546385126</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.220498174175052</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="1.71016337" y3="2.6893469" z3="-0.80270411" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89147</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89147</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.22164</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.11311</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5949</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02664</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43502</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5949</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43502</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02664</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1898</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87003</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05327</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.784960937500001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.0014187711918041597</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06142011496002977</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.500257003579069</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.225432168669064</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
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</atom>
</atomArray>
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<bond id="a5_a6" atomRefs2="a5 a6" order="S">
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</bond>
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</bond>
<bond id="a11_a12" atomRefs2="a11 a12" order="S">
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</bond>
<bond id="a11_a21" atomRefs2="a11 a21" order="S"/>
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</bond>
<bond id="a12_a22" atomRefs2="a12 a22" order="S"/>
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</bond>
<bond id="a13_a23" atomRefs2="a13 a23" order="S"/>
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</bond>
<bond id="a14_a24" atomRefs2="a14 a24" order="S"/>
<bond id="a15_a25" atomRefs2="a15 a25" order="S"/>
</bondArray>
</molecule>