/
MolID_367.cml
785 lines (785 loc) · 60.1 KB
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MolID_367.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_367" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="1.85445668" y3="-3.9997004" z3="-0.1756232" formalCharge="0" hydrogenCount="1">
<scalar title="valency" dataType="xsd:string">3.75657</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.75657</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.55346</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.31003</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.67662</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02221</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.45618</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.67662</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.45618</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02221</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.35325</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.91237</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04441</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">4.7841328125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.1196292962860743</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.05910334739944</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.274360265751026</scalar>
</atom>
<atom id="a2" elementType="C" x3="1.78654184" y3="-2.81260998" z3="-0.36171625" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.71567</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.71567</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.19453</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.91021</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.62182</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03113</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.30215</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.62182</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.30215</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03113</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.24364</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.60429</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06227</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">6.429765625000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.105538806120587</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.164685840282622</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.406126756133618</scalar>
</atom>
<atom id="a3" elementType="C" x3="1.6861472" y3="-1.37129957" z3="-0.5706919" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83973</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83973</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.36184</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.20157</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59765</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02444</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4787</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59765</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4787</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02444</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1953</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.9574</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04888</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">8.307781250000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.016085180449795643</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.12883996659505</scalar>
</atom>
<atom id="a4" elementType="C" x3="0.47042605" y3="-0.72023444" z3="0.14774099" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.75095</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.75095</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.27774</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.0287</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5611</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03665</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41659</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5611</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41659</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03665</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1222</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.83319</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07331</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">10.303687500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.0040157789192926275</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.015989215133558</scalar>
</atom>
<atom id="a5" elementType="C" x3="0.52847659" y3="0.79563013" z3="0.03350853" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.61128</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.61128</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.26791</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.87919</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56629</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03881</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.33451</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56629</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.33451</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03881</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13257</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.66901</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07761</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">10.185875000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.001150503327056858</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.043170514386147996</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.641273385943834</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.392917041796707</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a6" elementType="C" x3="0.46565436" y3="1.43918977" z3="-1.20779409" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91468</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91468</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24485</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.15953</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59819</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02606</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.45551</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59819</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.45551</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02606</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19638</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.91103</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05213</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">8.518125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">1.7684883933908067E-4</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05849397167551707</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.52278060137456</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.252084757763964</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="C" x3="0.53537535" y3="2.82636892" z3="-1.29901246" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90011</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90011</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.22155</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.12165</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59806</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02591</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43686</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59806</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43686</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02591</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19613</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87371</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05181</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">7.678250000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-1.7684883933908067E-4</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06174245757309015</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.497777845715695</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.222603365589777</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="0.66826554" y3="3.59772663" z3="-0.14676552" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85954</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85954</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24586</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.10541</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59359</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02646</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43265</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59359</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43265</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02646</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18718</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86531</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05293</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">7.258312499999999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-1.3695489437612934E-5</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06199998854313483</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.495797448096878</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.220325531634003</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
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</molecule>