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MolID_711.cml
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MolID_711.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_711" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="N" x3="0.12584823" y3="3.06355876" z3="-0.44207263" formalCharge="0" hydrogenCount="2">
<scalar title="valency" dataType="xsd:string">2.89854</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.89854</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.5904</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.48894</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.75431</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01935</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.9708</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.75431</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.9708</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01935</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.50863</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.94161</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.03871</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">5.065406250000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.32996093158586653</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">1.4236226152420777</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.12031920747738</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.65950239" y3="2.01990119" z3="0.23668484" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90026</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90026</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.19779</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.09805</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58638</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03142</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43122</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58638</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43122</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03142</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17276</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86244</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06285</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">6.811812500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.004400391680927983</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.943384354060342</scalar>
</atom>
<atom id="a3" elementType="C" x3="-0.19925902" y3="0.62341434" z3="-0.17166908" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.71704</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.71704</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.31874</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.03578</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56361</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03701</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41727</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56361</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41727</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03701</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.12723</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.83453</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07401</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">8.113125000000004</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.026409518965851055</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.7400127585341405</scalar>
</atom>
<atom id="a4" elementType="C" x3="1.2453247" y3="0.26491706" z3="0.21922696" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.7936</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.7936</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.39581</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.18941</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5915</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02337</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.47984</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5915</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.47984</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02337</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.183</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.95968</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04673</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">7.210875000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.046669718905973614</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.555849204053395</scalar>
</atom>
<atom id="a5" elementType="C" x3="1.30216703" y3="-1.2629086" z3="0.05390143" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.87498</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.87498</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.37581</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.25079</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59329</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0223</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.5098</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59329</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.5098</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0223</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18658</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.0196</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0446</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">6.8773750000000025</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.026620153229758737</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.737553626230691</scalar>
</atom>
<atom id="a6" elementType="C" x3="-0.12743247" y3="-1.78480769" z3="0.36704197" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.81008</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.81008</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.04915</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.85922</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.55087</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04671</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.33203</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.55087</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.33203</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04671</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.10174</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.66406</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09343</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">7.112625000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.054917795371024945</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.495816916244827</scalar>
</atom>
<atom id="a7" elementType="C" x3="-1.00953667" y3="-0.51451479" z3="0.47640464" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.87007</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.87007</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.40482</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.27489</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60175</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02205</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.51365</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60175</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.51365</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02205</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20349</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.02729</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0441</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">7.328500000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.02291205624122524</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.771036756085062</scalar>
</atom>
<atom id="a8" elementType="O" x3="-0.60383282" y3="-2.73292231" z3="-0.60099397" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">1.94725</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">1.94725</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.52595</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.4732</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.87224</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02849</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.33587</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.87224</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.33587</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02849</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.74448</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.67174</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05698</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">4.710562500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.39246169147045673</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">3.172344761908245</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.331597976767382</scalar>
</atom>
<atom id="a9" elementType="H" x3="-0.13168386" y3="3.98409328" z3="-0.10067145" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -1.3279 Hz, a3; 10.6642 Hz, a4; -0.2043 Hz, a5; 0.0359 Hz, a6; 0.3868 Hz, a7; 0.8984 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.95962</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.95962</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.16244</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.79717</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.37695</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02163</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.37695</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02163</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.75391</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.04327</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.95261</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">3.273203125</scalar>
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<scalar title="angles" dataType="xsd:string">3.985090149695182:3.985090149695182:123.90055141160084:3.4253102914033917:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.389750000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.029473190454768018</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.352412253600693</scalar>
<scalar title="1JCH" dataType="xsd:string">131.8926</scalar>
</atom>
<atom id="a20" elementType="H" x3="-1.17583042" y3="-0.27532667" z3="1.53307243" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 5.3483 Hz, a3; -3.0475 Hz, a4; 0.9881 Hz, a5; 0.5991 Hz, a6; -0.7547 Hz, a7; 122.9616 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97829</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97829</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.06756</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.91073</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.44293</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01243</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.44293</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01243</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.88586</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02486</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97694</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">-2.886157847548091:9.736778430354875:122.85102903299293:3.4253102914033917:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.389750000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.029473190454768018</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.352412253600693</scalar>
<scalar title="1JCH" dataType="xsd:string">122.9616</scalar>
</atom>
<atom id="a21" elementType="H" x3="-0.54026454" y3="-2.33373461" z3="-1.47873749" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -0.0132 Hz, a3; 0.0871 Hz, a4; -0.1879 Hz, a5; 1.4405 Hz, a6; -2.5414 Hz, a7; 0.1618 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.95346</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.95346</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.22969</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.72378</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.33447</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02742</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.33447</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02742</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.66893</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.05485</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.92957</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">2.8807812500000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.21011858472944445</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.454360434854477</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a1_a2" atomRefs2="a1 a2" order="S"/>
<bond id="a1_a9" atomRefs2="a1 a9" order="S"/>
<bond id="a1_a10" atomRefs2="a1 a10" order="S"/>
<bond id="a2_a3" atomRefs2="a2 a3" order="S"/>
<bond id="a2_a11" atomRefs2="a2 a11" order="S"/>
<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="a5_a17" atomRefs2="a5 a17" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="S"/>
<bond id="a6_a8" atomRefs2="a6 a8" order="S"/>
<bond id="a6_a18" atomRefs2="a6 a18" order="S"/>
<bond id="a7_a19" atomRefs2="a7 a19" order="S"/>
<bond id="a7_a20" atomRefs2="a7 a20" order="S"/>
<bond id="a8_a21" atomRefs2="a8 a21" order="S"/>
</bondArray>
</molecule>