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MolID_638.cml
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MolID_638.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_638" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="S" x3="0.1572366" y3="1.42645297" z3="0.02038813" formalCharge="0" hydrogenCount="1">
<scalar title="valency" dataType="xsd:string">2.03345</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.03345</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">13.94774</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">15.98119</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">2.89461</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04933</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">5.04665</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">2.89461</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">5.04665</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04933</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">5.78923</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">10.0933</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09866</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">6.2955000000000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.1754038021908162</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">4.904284118412318</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.58574445533882</scalar>
</atom>
<atom id="a2" elementType="C" x3="-1.3612E-4" y3="-0.26801981" z3="-0.59784982" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83468</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83468</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.4615</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.29618</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60226</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04237</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.50346</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60226</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.50346</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04237</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20452</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.00692</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08475</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">true</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">7.746500000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.002047383425106062</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.001605128697959</scalar>
</atom>
<atom id="a3" elementType="C" x3="0.75586587" y3="-1.34330495" z3="0.139075" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83623</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83623</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.37452</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.21075</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59743</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02367</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.48428</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59743</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.48428</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02367</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19487</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.96855</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04733</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">true</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">6.2432500000000015</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.040442998045972144</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.612271533418986</scalar>
</atom>
<atom id="a4" elementType="C" x3="-0.75077181" y3="-1.31241937" z3="0.18792384" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.8345</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.8345</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.37126</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.20576</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59395</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02353</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4854</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59395</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4854</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02353</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18791</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.97079</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04706</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">true</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">6.2432500000000015</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.040442998045972144</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.612271533418986</scalar>
</atom>
<atom id="a5" elementType="H" x3="-1.11353919" y3="1.81642657" z3="-0.21881912" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -0.3022 Hz, a3; 8.3111 Hz, a4; 2.4677 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.99265</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.99265</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.0331</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.95955</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.46405</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01573</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.46405</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01573</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.92809</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.03146</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97673</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">4.94125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.10221581349159134</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.800097700638227</scalar>
</atom>
<atom id="a6" elementType="H" x3="-0.02577802" y3="-0.34309507" z3="-1.67798315" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 181.2285 Hz, a3; -0.9376 Hz, a4; 0.9335 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.94439</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.94439</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.10352</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.84087</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.40751</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01292</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.40751</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01292</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.81503</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02585</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.94703</scalar>
<scalar title="strained" dataType="xsd:string">true</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">30.25741977492489:68.622955763037:121.70928518856167:49.44018776898094:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.598750000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.04117820156271455</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.424607746959581</scalar>
<scalar title="1JCH" dataType="xsd:string">181.2285</scalar>
</atom>
<atom id="a7" elementType="H" x3="1.29202094" y3="-1.0557723" z3="1.03457052" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -3.2538 Hz, a3; 164.8074 Hz, a4; -1.9072 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98062</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98062</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.10691</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87371</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42292</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01393</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42292</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01393</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.84584</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02786</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97756</scalar>
<scalar title="strained" dataType="xsd:string">true</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">32.18176983001887:66.76993585670593:122.32062792545408:49.4758528433624:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.847125000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.027712099950837128</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.341838192309555</scalar>
<scalar title="1JCH" dataType="xsd:string">164.8074</scalar>
</atom>
<atom id="a8" elementType="H" x3="1.24225724" y3="-2.10781266" z3="-0.45373927" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -0.9296 Hz, a3; 162.9847 Hz, a4; -1.8416 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98009</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98009</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.10381</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87628</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42422</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01392</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42422</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01392</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.84844</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02784</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98152</scalar>
<scalar title="strained" dataType="xsd:string">true</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">33.248952159014216:65.70275352771057:122.96549757954108:49.4758528433624:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.847125000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.027712099950837128</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.341838192309555</scalar>
<scalar title="1JCH" dataType="xsd:string">162.9847</scalar>
</atom>
<atom id="a9" elementType="H" x3="-1.3003691" y3="-2.05753687" z3="-0.37511117" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -0.7870 Hz, a3; -1.7820 Hz, a4; 161.1471 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98078</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98078</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.09847</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.8823</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42726</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01389</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42726</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01389</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.85452</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02778</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97416</scalar>
<scalar title="strained" dataType="xsd:string">true</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">33.122259503823145:65.86565927149014:122.6306744616378:49.493959387656645:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.847125000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.027712099950837128</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.341838192309555</scalar>
<scalar title="1JCH" dataType="xsd:string">161.1471</scalar>
</atom>
<atom id="a10" elementType="H" x3="-1.21703644" y3="-1.00489303" z3="1.11479749" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -3.4187 Hz, a3; -1.8581 Hz, a4; 166.1137 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.9737</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.9737</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.10029</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87341</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42277</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01393</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42277</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01393</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.84555</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02786</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97882</scalar>
<scalar title="strained" dataType="xsd:string">true</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">32.746984580175365:66.24093419513792:122.40501615023541:49.493959387656645:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.847125000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.027712099950837128</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.341838192309555</scalar>
<scalar title="1JCH" dataType="xsd:string">166.1137</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a1_a2" atomRefs2="a1 a2" order="S"/>
<bond id="a1_a5" atomRefs2="a1 a5" order="S"/>
<bond id="a2_a3" atomRefs2="a2 a3" order="S"/>
<bond id="a2_a4" atomRefs2="a2 a4" order="S"/>
<bond id="a2_a6" atomRefs2="a2 a6" order="S"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="S"/>
<bond id="a3_a7" atomRefs2="a3 a7" order="S"/>
<bond id="a3_a8" atomRefs2="a3 a8" order="S"/>
<bond id="a4_a9" atomRefs2="a4 a9" order="S"/>
<bond id="a4_a10" atomRefs2="a4 a10" order="S"/>
</bondArray>
</molecule>