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MolID_698.cml
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MolID_698.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_698" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="-0.64427648" y3="2.83556243" z3="-0.19389836" formalCharge="0" hydrogenCount="3">
<scalar title="valency" dataType="xsd:string">3.88362</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.88362</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.42472</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.30834</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60918</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01255</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.53244</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60918</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.53244</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01255</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.21837</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.06488</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0251</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">5.135375000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06288327066996063</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.410037038989878</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.83903414" y3="1.32418206" z3="-0.04963065" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.84008</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.84008</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.35814</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.19822</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5888</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02473</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.48558</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5888</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.48558</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02473</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17759</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.97116</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04947</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">6.401250000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.028503257627415526</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.720301851060083</scalar>
</atom>
<atom id="a3" elementType="C" x3="0.3904088" y3="0.59719337" z3="0.50229946" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.80821</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.80821</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.05926</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.86747</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.55421</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04846</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.33107</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.55421</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.33107</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04846</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.10841</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.66215</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09691</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">7.046750000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06812647371214742</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.61992179817669</scalar>
</atom>
<atom id="a4" elementType="C" x3="0.14281727" y3="-0.8915833" z3="0.78214549" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.87185</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.87185</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.25502</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.12687</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5888</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03009</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44454</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5888</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44454</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03009</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1776</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.88908</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06019</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.688875000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.03613752368676389</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.317247557142746</scalar>
</atom>
<atom id="a5" elementType="N" x3="-0.04385329" y3="-1.64907164" z3="-0.45880523" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.85127</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.85127</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.43109</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.28236</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.74537</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03453</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.86128</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.74537</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.86128</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03453</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.49075</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.72256</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06905</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">5.824437500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2573671792743707</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">1.972486425369133</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.851270320219871</scalar>
</atom>
<atom id="a6" elementType="N" x3="-0.3550565" y3="-3.03640272" z3="-0.26366941" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.90356</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.90356</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.5133</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.41686</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.75758</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02475</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.92611</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.75758</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.92611</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02475</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.51515</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.85222</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04949</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">4.586718750000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2708920914875963</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">1.8643798796445457</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.71380594378331</scalar>
</atom>
<atom id="a7" elementType="O" x3="1.54014624" y3="0.76080952" z3="-0.35146603" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">1.92857</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">1.92857</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.5653</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.49387</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.87419</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02804</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.3447</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.87419</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.3447</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02804</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.74839</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.6894</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05608</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">4.677625000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.391138599892277</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">3.1847716852209738</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.346793488242886</scalar>
</atom>
<atom id="a8" elementType="H" x3="-1.54434316" y3="3.30778772" z3="-0.59423711" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 125.1044 Hz, a2; -2.0829 Hz, a3; 10.5352 Hz, a4; 0.5165 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.9716</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.9716</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07547</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89614</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43532</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01274</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43532</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01274</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87065</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02549</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9828</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="angles" dataType="xsd:string">-1.698942475948229:5.842037652454877:121.15314234341996:2.071547588253324:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.293187500000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.023094593445481232</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.313577669380453</scalar>
<scalar title="1JCH" dataType="xsd:string">125.1044</scalar>
</atom>
<atom id="a9" elementType="H" x3="0.1850774" y3="3.07140009" z3="-0.8635664" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 126.5265 Hz, a2; -3.6156 Hz, a3; 1.9882 Hz, a4; -0.3032 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97791</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97791</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08065</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89726</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43578</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01285</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43578</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01285</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87155</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.0257</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98227</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="angles" dataType="xsd:string">-1.3569768320397628:4.802958328825909:120.96808054765854:1.722990748393073:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.293187500000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.023094593445481232</scalar>
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<bond id="a2_a12" atomRefs2="a2 a12" order="S"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="S"/>
<bond id="a3_a7" atomRefs2="a3 a7" order="S"/>
<bond id="a3_a13" atomRefs2="a3 a13" order="S"/>
<bond id="a4_a5" atomRefs2="a4 a5" order="S"/>
<bond id="a4_a14" atomRefs2="a4 a14" order="S"/>
<bond id="a4_a15" atomRefs2="a4 a15" order="S"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="S"/>
<bond id="a5_a16" atomRefs2="a5 a16" order="S"/>
<bond id="a6_a17" atomRefs2="a6 a17" order="S"/>
<bond id="a6_a18" atomRefs2="a6 a18" order="S"/>
<bond id="a7_a19" atomRefs2="a7 a19" order="S"/>
</bondArray>
</molecule>