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MolID_625.cml
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MolID_625.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_625" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="-0.78279009" y3="3.75680327" z3="0.51081307" formalCharge="0" hydrogenCount="3">
<scalar title="valency" dataType="xsd:string">3.89237</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89237</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.44183</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.3342</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61565</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01214</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.5393</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61565</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.5393</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01214</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.2313</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.0786</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02429</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">5.755750000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06255313084841316</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.413118499867973</scalar>
</atom>
<atom id="a2" elementType="C" x3="0.17547003" y3="2.58472913" z3="0.25910872" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.73605</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.73605</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.27246</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.00851</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56147</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03703</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.40576</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56147</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.40576</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03703</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.12294</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.81152</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07405</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">7.642000000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04628956774582833</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.559090089367635</scalar>
</atom>
<atom id="a3" elementType="C" x3="-0.61189189" y3="1.27392117" z3="0.07767539" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.79821</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.79821</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.37367</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.17187</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5926</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02413</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.46921</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5926</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.46921</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02413</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1852</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.93842</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04826</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">7.642000000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05042635130685311</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.5218665907865985</scalar>
</atom>
<atom id="a4" elementType="C" x3="0.23904111" y3="2.9818E-4" z3="0.00179739" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.79745</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.79745</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.35426</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.15171</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58916</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02443</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.46227</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58916</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.46227</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02443</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17831</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.92454</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04886</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">7.642000000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05235351727560617</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.504547586059655</scalar>
</atom>
<atom id="a5" elementType="C" x3="-0.61087292" y3="-1.27396439" z3="-0.07508325" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.79824</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.79824</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.37366</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.17189</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59259</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02413</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.46923</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59259</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.46923</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02413</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18518</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.93846</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04826</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">7.642000000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05042635130685311</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.5218665907865985</scalar>
</atom>
<atom id="a6" elementType="C" x3="0.17762363" y3="-2.58379223" z3="-0.25859455" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.73603</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.73603</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.27246</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.0085</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56146</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03703</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.40576</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56146</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.40576</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03703</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.12292</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.81152</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07405</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">7.642000000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.046289567745828326</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.559090089367636</scalar>
</atom>
<atom id="a7" elementType="C" x3="1.09792853" y3="-2.88871463" z3="0.93133055" formalCharge="0" hydrogenCount="3">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89082</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89082</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.44555</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.33637</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61297</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01221</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.54301</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61297</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.54301</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01221</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.22594</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.08602</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02441</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">5.755750000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06255313084841316</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.413118499867973</scalar>
</atom>
<atom id="a8" elementType="C" x3="-0.77955303" y3="-3.75648031" z3="-0.51157267" formalCharge="0" hydrogenCount="3">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89238</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89238</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.44182</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.3342</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61565</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01214</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.5393</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61565</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.5393</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01214</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.2313</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.07861</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02429</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>
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<scalar title="angles" dataType="xsd:string">-2.1124395142635564:6.066038550759842:120.91295317405888:1.9767995182481428:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.6033750000000007</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.023156028987788534</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.314193347943849</scalar>
<scalar title="1JCH" dataType="xsd:string">123.0141</scalar>
</atom>
<atom id="a28" elementType="H" x3="1.84155148" y3="2.106961" z3="-1.08461164" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 11.6270 Hz, a2; -2.3361 Hz, a3; 1.1034 Hz, a4; 0.3977 Hz, a5; 0.0097 Hz, a6; 0.0315 Hz, a7; 0.0042 Hz, a8; -0.0088 Hz, a9; 124.6120 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97741</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97741</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07853</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89888</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43651</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01293</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43651</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01293</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87301</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02587</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98713</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">-0.8503252112263908:4.61643020743449:120.86344136239238:1.8830524981040497:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.6033750000000007</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.023156028987788534</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.314193347943849</scalar>
<scalar title="1JCH" dataType="xsd:string">124.6120</scalar>
</atom>
<atom id="a29" elementType="H" x3="1.63107982" y3="3.82987196" z3="-0.7803005" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 2.7207 Hz, a2; -2.4025 Hz, a3; 9.3092 Hz, a4; 0.2886 Hz, a5; -0.0527 Hz, a6; 0.0299 Hz, a7; -0.0268 Hz, a8; -0.0322 Hz, a9; 124.4276 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97674</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97674</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07622</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.90052</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43751</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01275</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43751</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01275</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87501</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02551</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98446</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">-2.2408293304088858:5.610103762196971:120.75774094481618:1.6846372158940426:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.6033750000000007</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.023156028987788534</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.314193347943849</scalar>
<scalar title="1JCH" dataType="xsd:string">124.4276</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a1_a2" atomRefs2="a1 a2" order="S"/>
<bond id="a1_a10" atomRefs2="a1 a10" order="S"/>
<bond id="a1_a11" atomRefs2="a1 a11" order="S"/>
<bond id="a1_a12" atomRefs2="a1 a12" order="S"/>
<bond id="a2_a3" atomRefs2="a2 a3" order="S"/>
<bond id="a2_a9" atomRefs2="a2 a9" order="S"/>
<bond id="a2_a13" atomRefs2="a2 a13" order="S"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="S"/>
<bond id="a3_a14" atomRefs2="a3 a14" order="S"/>
<bond id="a3_a15" atomRefs2="a3 a15" order="S"/>
<bond id="a4_a5" atomRefs2="a4 a5" order="S"/>
<bond id="a4_a16" atomRefs2="a4 a16" order="S"/>
<bond id="a4_a17" atomRefs2="a4 a17" order="S"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="S"/>
<bond id="a5_a18" atomRefs2="a5 a18" order="S"/>
<bond id="a5_a19" atomRefs2="a5 a19" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="S"/>
<bond id="a6_a8" atomRefs2="a6 a8" order="S"/>
<bond id="a6_a20" atomRefs2="a6 a20" order="S"/>
<bond id="a7_a21" atomRefs2="a7 a21" order="S"/>
<bond id="a7_a22" atomRefs2="a7 a22" order="S"/>
<bond id="a7_a23" atomRefs2="a7 a23" order="S"/>
<bond id="a8_a24" atomRefs2="a8 a24" order="S"/>
<bond id="a8_a25" atomRefs2="a8 a25" order="S"/>
<bond id="a8_a26" atomRefs2="a8 a26" order="S"/>
<bond id="a9_a27" atomRefs2="a9 a27" order="S"/>
<bond id="a9_a28" atomRefs2="a9 a28" order="S"/>
<bond id="a9_a29" atomRefs2="a9 a29" order="S"/>
</bondArray>
</molecule>