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MolID_57.cml
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MolID_57.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_57" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="O" x3="-2.10258432" y3="1.53646031" z3="-0.40456925" formalCharge="0" hydrogenCount="0">
<scalar title="valency" dataType="xsd:string">2.13277</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.13277</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.25636</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.38913</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.90126</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03124</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.26207</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.90126</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.26207</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03124</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.80251</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.52414</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06248</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">4.902421875000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.03990769254273604</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.29849021941269</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.11044275427913</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">13.018968612449282</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.91887645" y3="1.66220956" z3="-0.1853531" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.88772</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.88772</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.7639</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.65163</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56892</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05998</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.19692</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56892</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.19692</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05998</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13783</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.39383</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.11996</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">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.962843750000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.03990769254273604</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.1400388499079497</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.128553185968111</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.1310513564418</scalar>
</atom>
<atom id="a3" elementType="C" x3="0.00757293" y3="2.67038452" z3="-0.86076465" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.80823</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.80823</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.43128</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.23951</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59457</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02312</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.50206</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59457</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.50206</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02312</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18914</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.00412</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04625</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">7.235921875000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.006687554685111026</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.039392071754074</scalar>
</atom>
<atom id="a4" elementType="C" x3="1.42279979" y3="2.31156993" z3="-0.38814809" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.82894</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.82894</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.37746</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.20641</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59095</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02334</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.48892</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59095</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.48892</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02334</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1819</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.97783</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04667</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">7.155421875000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.045359610305895595</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.566943719568904</scalar>
</atom>
<atom id="a5" elementType="C" x3="1.20366593" y3="1.63496137" z3="0.98563322" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.84241</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.84241</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.41178</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.25419</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.6057</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0221</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4993</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.6057</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4993</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0221</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.21139</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.99859</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0442</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">8.039343750000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.0389820134354563</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.624143300211709</scalar>
</atom>
<atom id="a6" elementType="C" x3="-0.1121257" y3="0.84508711" z3="0.85695318" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.74798</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.74798</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.35809</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.10608</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56865</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03567</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44871</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56865</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44871</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03567</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1373</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89743</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07134</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">9.887687500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.042631256028421154</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.373709748367501</scalar>
</atom>
<atom id="a7" elementType="C" x3="-0.00953286" y3="-0.61003249" z3="0.40976082" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.61231</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.61231</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.2506</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.8629</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56411</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03944</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.32791</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56411</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.32791</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03944</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.12821</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.65581</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07888</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">9.977875000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.0374402417766865</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.685818319817212</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.445670309149868</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="1.15977533" y3="-1.16683947" z3="-0.11363326" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.88354</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.88354</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.26163</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.14517</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60065</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02606</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44587</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60065</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44587</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02606</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.2013</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89175</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05211</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">8.414125000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.058215876108054065</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.524922933631327</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.255428091274933</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a9" elementType="C" x3="1.19769697" y3="-2.50081346" z3="-0.51827287" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91999</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91999</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.22402</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.14402</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59806</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02617</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44778</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59806</scalar>
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</atom>
</atomArray>
<bondArray>
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<bond id="a2_a6" atomRefs2="a2 a6" order="S"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="S"/>
<bond id="a3_a13" atomRefs2="a3 a13" order="S"/>
<bond id="a3_a14" atomRefs2="a3 a14" order="S"/>
<bond id="a4_a5" atomRefs2="a4 a5" order="S"/>
<bond id="a4_a15" atomRefs2="a4 a15" order="S"/>
<bond id="a4_a16" atomRefs2="a4 a16" order="S"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="S"/>
<bond id="a5_a17" atomRefs2="a5 a17" order="S"/>
<bond id="a5_a18" atomRefs2="a5 a18" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="S"/>
<bond id="a6_a19" atomRefs2="a6 a19" order="S"/>
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</bond>
<bond id="a7_a12" atomRefs2="a7 a12" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a8_a9" atomRefs2="a8 a9" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a8_a20" atomRefs2="a8 a20" order="S"/>
<bond id="a9_a10" atomRefs2="a9 a10" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a9_a21" atomRefs2="a9 a21" order="S"/>
<bond id="a10_a11" atomRefs2="a10 a11" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a10_a22" atomRefs2="a10 a22" order="S"/>
<bond id="a11_a12" atomRefs2="a11 a12" order="D">
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</bond>
<bond id="a11_a23" atomRefs2="a11 a23" order="S"/>
<bond id="a12_a24" atomRefs2="a12 a24" order="S"/>
</bondArray>
</molecule>