/
MolID_857.cml
530 lines (530 loc) · 39 KB
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MolID_857.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_857" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="0.11252819" y3="-4.21598645" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar title="valency" dataType="xsd:string">3.75701</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.75701</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.49516</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.25217</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.66945</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02421</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43243</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.66945</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43243</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02421</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.33889</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86485</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04843</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">SP1</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.831531250000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.11225806741348626</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.114241160387912</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.341246654100397</scalar>
</atom>
<atom id="a2" elementType="C" x3="0.00261898" y3="-3.01560222" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.72301</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.72301</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.25203</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.97505</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.64031</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0338</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.31342</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.64031</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.31342</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0338</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.28062</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.62683</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0676</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">SP1</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.524562500000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.044529680193988765</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.630726447352937</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.972590603616979</scalar>
</atom>
<atom id="a3" elementType="C" x3="-0.14091724" y3="-1.61515852" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.67729</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.67729</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.04155</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.71884</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5474</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05384</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.25817</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5474</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.25817</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05384</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.09481</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.51634</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.10768</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.179374999999999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.050522274291967845</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.13266643751309787</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.066189593745155</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.057271659012727</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a4" elementType="C" x3="-1.24737404" y3="-0.8191725" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.95004</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.95004</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.28888</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.23892</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61271</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02746</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.47929</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61271</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.47929</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02746</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.22541</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.95859</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05492</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">8.3105625</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.17400786296079074</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.012797718091815204</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.8788318318133195</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.669053229061323</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a5" elementType="C" x3="-0.77854371" y3="0.5369994" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.81354</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.81354</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.12452</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.93806</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.54762</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04489</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.37653</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.54762</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.37653</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04489</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.09524</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.75305</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08977</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">9.372187499999999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.08717178215079058</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.00858469354242123</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.048219591900042</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.870046378276975</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a6" elementType="C" x3="0.62400244" y3="0.4514749" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.75096</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.75096</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.96902</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.71998</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.53469</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05377</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.27152</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.53469</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.27152</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05377</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.06939</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.54304</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.10755</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.922437500000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.04793228950753938</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.09065508618253663</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.714838422049996</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.651703061698417</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="O" x3="1.02361565" y3="-0.85786955" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.19294</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.19294</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.09604</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.28898</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.87345</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04112</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.22992</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.87345</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.22992</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04112</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.74689</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.45984</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08225</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">PLANAR3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.6673125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.6647285961400967</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.3003908406017035</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">4.094338593973033</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.429914832889729</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="1.4604619" y3="1.55707665" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.86712</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.86712</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.28407</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.15119</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.6009</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02621</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44849</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.6009</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44849</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02621</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.2018</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89697</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05242</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">7.88640625</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.08273434053458228</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.030574200082284262</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.739360069866189</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.506596407371182</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a9" elementType="C" x3="0.84006094" y3="2.80174836" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.86324</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.86324</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.2385</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.10174</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59569</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02708</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4281</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59569</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4281</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02708</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19137</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.8562</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05417</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">7.362390625</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.07377537680012461</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05943853051302815</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.51550635451621</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.242925357176757</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a10" elementType="C" x3="-0.56066224" y3="2.92206512" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89621</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89621</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.21962</scalar>
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<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
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</atom>
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</atom>
</atomArray>
<bondArray>
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<bond id="a2_a3" atomRefs2="a2 a3" order="S"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a3_a7" atomRefs2="a3 a7" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a4_a5" atomRefs2="a4 a5" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a4_a13" atomRefs2="a4 a13" order="S"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a5_a11" atomRefs2="a5 a11" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a6_a7" atomRefs2="a6 a7" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a6_a8" atomRefs2="a6 a8" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a8_a9" atomRefs2="a8 a9" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a8_a14" atomRefs2="a8 a14" order="S"/>
<bond id="a9_a10" atomRefs2="a9 a10" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a9_a15" atomRefs2="a9 a15" order="S"/>
<bond id="a10_a11" atomRefs2="a10 a11" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a10_a16" atomRefs2="a10 a16" order="S"/>
<bond id="a11_a17" atomRefs2="a11 a17" order="S"/>
</bondArray>
</molecule>