/
MolID_291.cml
792 lines (792 loc) · 59.4 KB
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MolID_291.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_291" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="F" x3="0.94598106" y3="-4.97943688" z3="0.06717578" formalCharge="0" hydrogenCount="0">
<scalar title="valency" dataType="xsd:string">1.08843</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">1.08843</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">8.15472</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">9.24315</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.94067</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02499</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.65591</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.94067</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.65591</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02499</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.88135</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">5.31182</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04999</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">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.5691201171875004</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.16497483583482972</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.008039611214841</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">12.438915562474083</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.21521571" y3="-4.2710717" z3="0.05701068" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">4.16567</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">4.16567</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.1875</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.35317</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.43905</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.11051</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.12703</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.43905</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.12703</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.11051</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">2.8781</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.25406</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.22101</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">4</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.778240234375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.428139718575859</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">12.262672910632231</scalar>
</atom>
<atom id="a3" elementType="C" x3="0.06327106" y3="-2.80801646" z3="0.04060796" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91258</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91258</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.03004</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.94261</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5514</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04525</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.37466</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5514</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.37466</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04525</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.10279</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.74933</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09049</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">7.778480468749999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.21016147810844915</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.11897081589485706</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.950897436813512</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.91667374441749</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a4" elementType="N" x3="1.32878795" y3="-2.31194825" z3="0.02410881" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">3.35438</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.35438</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">3.733</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.08738</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.69903</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04102</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.80364</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.69903</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.80364</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04102</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.39805</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.60728</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08204</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">6.9512304687499995</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">1.0075792473730056</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.17728603861076456</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">2.6674576671160306</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.666307531490398</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a5" elementType="H" x3="2.19193189" y3="-2.83321339" z3="0.02357193" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 0.3361 Hz, a3; 8.7838 Hz, a7; 11.1053 Hz, a8; 3.8654 Hz, a9; 0.7866 Hz, a10; -0.4693 Hz, a11; 0.1736 Hz, a12; -0.1140 Hz, a13; 0.0333 Hz, a14; -0.1166 Hz, a15; 0.0486 Hz, a16; -0.1157 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.92175</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.92175</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.18228</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.73947</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.34718</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02255</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.34718</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02255</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.69437</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.0451</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.91642</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.216115234374999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.15541036274254869</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.12258090869989</scalar>
</atom>
<atom id="a6" elementType="N" x3="1.35759512" y3="-0.97052372" z3="0.00996178" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.89156</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.89156</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.33561</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.22717</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.83289</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03566</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.74504</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.83289</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.74504</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03566</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.66577</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.49008</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07131</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">7.212210937500002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.2303316513294579</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.19682199667806338</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.13835483098727</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.717152369657704</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="C" x3="0.06894093" y3="-0.59074285" z3="0.01703868" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85794</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85794</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.93185</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.78979</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.53678</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04852</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.3096</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.53678</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.3096</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04852</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.07355</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.61919</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09704</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">9.013171875000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.18500831891603509</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.07972489474766399</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.624549169503477</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.545532074925246</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="-0.78459503" y3="-1.72379894" z3="0.03650077" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">4.00232</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">4.00232</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.26231</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.26462</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60456</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02797</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.49978</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60456</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.49978</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02797</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20913</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.99957</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05593</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">8.0967109375</scalar>
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<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.010598574596601669</scalar>
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</molecule>