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MolID_536.cml
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MolID_536.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_536" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="1.17686437" y3="-2.57832486" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar title="valency" dataType="xsd:string">3.8833</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.8833</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.18175</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.06506</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58875</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02669</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41709</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58875</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41709</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02669</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1775</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.83417</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05338</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">7.961031250000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.1896755403867244</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05421725380602569</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.5557598279021345</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.29043106738353</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a2" elementType="C" x3="-0.13382396" y3="-2.95625041" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.84095</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.84095</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.49753</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.33848</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.62837</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03278</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.50808</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.62837</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.50808</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03278</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.25674</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.01617</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06556</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.779281250000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.06072719533987828</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.023877825469619276</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.791754936091285</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.570206009546848</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a3" elementType="S" x3="-1.19768434" y3="-1.5843011" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">16</scalar>
<scalar title="valency" dataType="xsd:string">2.45547</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.45547</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">13.24511</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">15.70058</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">2.87952</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.06594</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">4.90483</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">2.87952</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">4.90483</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.06594</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">5.75903</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">9.80967</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.13188</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">9.281062500000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.46193166852196904</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.0949315284908942</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.653831247751988</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.288545163670438</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a4" elementType="C" x3="0.16072975" y3="-0.47780891" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.78874</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.78874</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.42351</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.21225</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59292</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04693</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.46628</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59292</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.46628</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04693</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18583</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.93255</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09387</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">10.853125000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.08777276948320323</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.04413501505816297</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.33376959454635</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.204504174326114</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a5" elementType="C" x3="1.34899682" y3="-1.16725597" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.88145</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.88145</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.19417</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.07562</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58877</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02613</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.42291</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58877</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.42291</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02613</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17754</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.84581</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05227</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">8.6563125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.1503387733767628</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04497887857392585</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.627242305973238</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.374035595758707</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a6" elementType="C" x3="-0.04206814" y3="0.94733631" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.72163</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.72163</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.01901</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.74064</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.54394</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05306</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.27332</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.54394</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.27332</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05306</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.08787</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.54665</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.10612</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">9.45175</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.1811293629605197</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.11574091815858494</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.923813643661791</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.89128982693567</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="C" x3="-1.12543079" y3="1.77492866" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.9342</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.9342</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.13243</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.06663</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58861</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03444</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41027</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58861</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41027</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03444</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17721</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.82053</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06889</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.5555</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.2326314802878883</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06132265329501668</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.473583948175335</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.36792863313885</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="N" x3="-0.70108324" y3="3.09692825" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">3.0358</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.0358</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.26059</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.2964</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.80135</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03663</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.81021</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.80135</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.81021</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03663</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.60271</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.62042</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07326</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">6.316375000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0518868756039458</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.23631043820529213</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.7997992402192615</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.287428714815139</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a9" elementType="C" x3="0.58795844" y3="3.02440134" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90245</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90245</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.89618</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.79863</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5681</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04726</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.28396</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5681</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.28396</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04726</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13619</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.56792</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09451</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.060124999999999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.07507860984220913</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.13480315086070505</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.084242451920421</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.07985956666839</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a10" elementType="O" x3="1.07913036" y3="1.7537658" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.24369</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.24369</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.0625</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.30619</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.86965</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04252</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.24092</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.86965</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.24092</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04252</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.7393</scalar>
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<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08505</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
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<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">PLANAR3</scalar>
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<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.179</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.457853501185401</scalar>
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<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">4.147488656384375</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.489414629688953</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
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<scalar title="valency" dataType="xsd:string">0.97854</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97854</scalar>
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<scalar title="mullikenCharge" dataType="xsd:string">0.89253</scalar>
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</atom>
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<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9564</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="angles" dataType="xsd:string">8.293128110859584:0.0:0.0:0.0:</scalar>
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<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
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<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
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<scalar title="1JCH" dataType="xsd:string">192.4986</scalar>
</atom>
<atom id="a13" elementType="H" x3="2.30973892" y3="-0.67270755" z3="0.0" formalCharge="0" hydrogenCount="0">
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<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9728</scalar>
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<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">6.832162723538545:0.0:0.0:0.0:</scalar>
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<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
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<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
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<scalar title="1JCH" dataType="xsd:string">170.5969</scalar>
</atom>
<atom id="a14" elementType="H" x3="-2.17147081" y3="1.51721246" z3="0.0" formalCharge="0" hydrogenCount="0">
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<scalar title="valency" dataType="xsd:string">0.98126</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98126</scalar>
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<scalar title="mullikenCharge" dataType="xsd:string">0.88972</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43019</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01468</scalar>
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</atom>
<atom id="a15" elementType="H" x3="1.31021197" y3="3.82389266" z3="0.0" formalCharge="0" hydrogenCount="0">
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<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.9773</scalar>
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<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
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<scalar title="angles" dataType="xsd:string">5.645379970858016:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
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<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
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<scalar title="1JCH" dataType="xsd:string">235.4731</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a1_a2" atomRefs2="a1 a2" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a1_a5" atomRefs2="a1 a5" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a1_a11" atomRefs2="a1 a11" order="S"/>
<bond id="a2_a3" atomRefs2="a2 a3" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a2_a12" atomRefs2="a2 a12" order="S"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a4_a5" atomRefs2="a4 a5" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a4_a6" atomRefs2="a4 a6" order="S"/>
<bond id="a5_a13" atomRefs2="a5 a13" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a6_a10" atomRefs2="a6 a10" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a7_a8" atomRefs2="a7 a8" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a7_a14" atomRefs2="a7 a14" order="S"/>
<bond id="a8_a9" atomRefs2="a8 a9" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a9_a10" atomRefs2="a9 a10" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a9_a15" atomRefs2="a9 a15" order="S"/>
</bondArray>
</molecule>