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MolID_883.cml
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MolID_883.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_883" xmlns="http://www.xml-cml.org/schema">
<atomArray>
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<scalar title="valency" dataType="xsd:string">3.82951</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.82951</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.31318</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.14269</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.62109</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02297</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.42729</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.62109</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.42729</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02297</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.24217</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.85458</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04593</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">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.9784287109375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.04260067113485144</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.378458089996586</scalar>
</atom>
<atom id="a2" elementType="O" x3="-0.49144293" y3="-4.44394004" z3="0.50261504" formalCharge="0" hydrogenCount="0">
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<scalar title="valency" dataType="xsd:string">2.01178</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.01178</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.32096</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.33274</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.86807</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03695</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.26134</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.86807</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.26134</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03695</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.73615</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.52268</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07391</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">6.487357421874998</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.5295213408291575</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.3486557745294013</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">3.59653258436801</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.853224402801617</scalar>
</atom>
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<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.7198</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.93531</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.65511</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.53854</scalar>
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<scalar title="AlphaSpin_D" dataType="xsd:string">1.23569</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.53854</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.23569</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05333</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.07707</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.47137</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.10666</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
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<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
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<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.011780335913848347</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.07517069761828017</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.587065861646974</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.50544851041385</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a4" elementType="C" x3="0.81459634" y3="-2.58427119" z3="1.07926377" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
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<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.88588</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.29626</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.18214</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59685</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02444</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.46977</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59685</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.46977</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02444</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19371</scalar>
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<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04889</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
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<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
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<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.03134290929156266</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.733356542565856</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.499726336353207</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a5" elementType="C" x3="1.2271685" y3="-1.2719997" z3="0.89017895" formalCharge="0" hydrogenCount="1">
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<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90092</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.25521</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.15613</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60489</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02639</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44678</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60489</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44678</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02639</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20978</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89357</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05278</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">9.168546875000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.008288015096785839</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.052147700235970325</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.571744339450163</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.30829906024184</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a6" elementType="C" x3="0.68896738" y3="-0.489344" z3="-0.13362706" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
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<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.63314</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.30064</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.93378</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.57043</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03752</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.35895</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.57043</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.35895</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03752</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.14086</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.71789</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07503</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">11.065500000000004</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.170656803029979</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">6.61319487200316E-4</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.985245111979819</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.796555989236008</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="C" x3="-0.2745036" y3="-1.06077544" z3="-0.96566217" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
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<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.97519</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.17784</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.15302</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60458</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02606</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44588</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60458</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44588</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02606</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20915</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89175</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05212</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>
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<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.0040709038039106514</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.052147700235970325</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.571744339450163</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.30829906024184</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
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</molecule>