/
MolID_175.cml
981 lines (981 loc) · 75.3 KB
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MolID_175.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_175" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="-1.6903667" y3="-4.79068796" z3="-0.74203317" formalCharge="0" hydrogenCount="3">
<scalar title="valency" dataType="xsd:string">3.85311</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85311</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.60608</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.45919</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.65366</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01737</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.55857</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.65366</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.55857</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01737</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.30731</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.11714</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.03474</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">7.678523437500001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.009988406342045258</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.888143063339527</scalar>
</atom>
<atom id="a2" elementType="S" x3="-1.80354176" y3="-3.53517504" z3="0.58358036" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">16</scalar>
<scalar title="valency" dataType="xsd:string">2.16956</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.16956</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">13.66689</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">15.83644</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">2.89258</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05581</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">4.96983</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">2.89258</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">4.96983</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05581</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">5.78516</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">9.93966</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.11162</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">9.351546874999999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.5548078178411883</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.07996587429321102</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.798539870005558</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.418377339795198</scalar>
</atom>
<atom id="a3" elementType="C" x3="-1.00859982" y3="-2.16171637" z3="-0.25871524" formalCharge="0" hydrogenCount="0">
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<scalar title="valency" dataType="xsd:string">3.99862</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.99862</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.92949</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.92811</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58732</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.07487</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.30187</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58732</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.30187</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.07487</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17464</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.60374</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.14974</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">11.654343750000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.5450667748255877</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.2466042998967332</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.053550638792556</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">11.184424213321485</scalar>
</atom>
<atom id="a4" elementType="O" x3="-0.52101186" y3="-2.23463286" z3="-1.36319584" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.15812</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.15812</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.23043</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.38855</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.90444</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02985</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.25999</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.90444</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.25999</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02985</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.80888</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.51998</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0597</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">6.748171875000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-2.1339604715110023</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2735768044107822</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.30233562298568</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">13.344191247389354</scalar>
</atom>
<atom id="a5" elementType="S" x3="-1.06397993" y3="-0.66975421" z3="0.7469402" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">16</scalar>
<scalar title="valency" dataType="xsd:string">2.17538</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.17538</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">13.66494</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">15.84032</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">2.90439</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0536</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">4.96217</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">2.90439</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">4.96217</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0536</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">5.80878</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">9.92433</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.1072</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">12.003312500000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">1.0340858788442207</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06361227893513524</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.958574343345919</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.562970855502352</scalar>
</atom>
<atom id="a6" elementType="C" x3="-0.00686572" y3="0.45762516" z3="-0.30878461" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.86329</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.86329</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.4761</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.33939</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61851</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04039</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.51079</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61851</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.51079</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04039</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.23703</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.02159</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08077</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">14.307937500000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06306367583108895</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.566902603096919</scalar>
</atom>
<atom id="a7" elementType="C" x3="-0.49929772" y3="1.88085318" z3="-0.09026575" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.60096</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.60096</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24753</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.84849</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56085</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0383</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.3251</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56085</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.3251</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0383</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1217</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.6502</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07659</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">12.188</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.010913640388594076</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.0298583289628221</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.7449529997532185</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.514732814129667</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="-1.5866801" y3="2.34268637" z3="-0.84067852" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
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<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.86601</scalar>
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</molecule>