/
MolID_225.cml
785 lines (785 loc) · 59.9 KB
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MolID_225.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_225" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="2.01157916" y3="-3.29179433" z3="-0.32519579" formalCharge="0" hydrogenCount="3">
<scalar title="valency" dataType="xsd:string">3.8274</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.8274</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.6375</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.4649</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.65635</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01731</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.5588</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.65635</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.5588</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01731</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.31269</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.11759</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.03461</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">7.95884375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.01308698087385652</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.861155783723823</scalar>
</atom>
<atom id="a2" elementType="S" x3="0.90359808" y3="-2.55992639" z3="0.94484203" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">16</scalar>
<scalar title="valency" dataType="xsd:string">2.03115</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.03115</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">13.79782</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">15.82897</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">2.89632</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05634</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">4.96183</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">2.89632</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">4.96183</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05634</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">5.79264</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">9.92366</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.11268</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">9.9121875</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.27158732332215996</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.12240040173966144</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.392560367093927</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.048812830910078</scalar>
</atom>
<atom id="a3" elementType="C" x3="-0.39339399" y3="-1.89867433" z3="-0.10547317" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89106</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89106</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.42671</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.31777</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.62889</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04964</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.48035</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.62889</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.48035</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04964</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.25778</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.96071</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09928</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">12.775625000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.04354185994126578</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.328964982854499</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.20235933244006</scalar>
</atom>
<atom id="a4" elementType="C" x3="-0.4256159" y3="-0.61623541" z3="-0.52126465" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.79996</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.79996</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.341</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.14096</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60276</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0218</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44592</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60276</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44592</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0218</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20553</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89184</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04359</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">10.7325</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.17791350027133504</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.0058951209859321166</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.026815729174234</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.84007960459891</scalar>
</atom>
<atom id="a5" elementType="C" x3="0.68226384" y3="0.37262253" z3="-0.42901719" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.88077</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.88077</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.71611</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.59688</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.53853</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.06211</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.1978</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.53853</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.1978</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.06211</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.07706</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.39559</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.12423</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">10.026125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.18712134057751267</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.5318001592127555</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.591518633885238</scalar>
</atom>
<atom id="a6" elementType="O" x3="1.85711806" y3="0.04851265" z3="-0.56512279" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.05758</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.05758</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.37877</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.43635</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.90794</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02887</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.28137</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.90794</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.28137</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02887</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.81588</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.56274</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05774</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">5.934062500000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.43866295172702213</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2887524163766034</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.184016640258779</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">13.147905689492113</scalar>
</atom>
<atom id="a7" elementType="C" x3="0.31034011" y3="1.80716014" z3="-0.21806433" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.65517</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.65517</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.26428</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.91945</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5622</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03899</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.35853</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5622</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.35853</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03899</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1244</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.71707</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07799</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">10.199812500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.04233498736649285</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.022056835890646387</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.15585452639127</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.994657879308383</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="1.29280875" y3="2.7863795" z3="-0.4198375" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.92731</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.92731</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.19356</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.12088</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60879</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02658</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.42507</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60879</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.42507</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02658</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.21758</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.85014</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05316</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">8.512531249999997</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04817487024040937</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.602475666151554</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.344032036682984</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a9" elementType="C" x3="1.01171554" y3="4.12941163" z3="-0.21897595" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91167</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91167</scalar>
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</molecule>