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MolID_105.cml
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MolID_105.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_105" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="N" x3="0.65762641" y3="-2.1851467" z3="-0.00185081" formalCharge="0" hydrogenCount="2">
<scalar title="valency" dataType="xsd:string">3.12591</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.12591</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.32516</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.45108</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.71304</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01921</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.99329</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.71304</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.99329</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01921</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.42609</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.98657</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.03841</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">4.982000000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.4790876808936172</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.3083481382796817</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">1.5789662444685697</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.336319353700038</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.38709257" y3="-1.29937003" z3="-0.04052423" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.88002</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.88002</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.08192</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.96194</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59076</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03595</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.35426</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59076</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.35426</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03595</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18152</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.70853</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0719</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">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.339000000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.01602271883102208</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.019274119053630676</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.827876929735379</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.61662657102782</scalar>
</atom>
<atom id="a3" elementType="C" x3="-0.36314526" y3="0.06091438" z3="-0.01191699" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.69785</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.69785</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.29539</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.99324</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.54376</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03964</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41322</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.54376</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41322</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03964</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.08753</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.82644</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07927</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">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.124000000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.22037834098540132</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-9.914793564275049E-4</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.97213947578428</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.780290104516093</scalar>
</atom>
<atom id="a4" elementType="C" x3="0.88470625" y3="0.80019258" z3="-0.00295994" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">4.01599</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">4.01599</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.766</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.78199</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56927</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04931</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.27241</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56927</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.27241</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04931</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13855</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.54482</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09861</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">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.57325</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.002100514827741715</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.14636048106291907</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.182196112237869</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.19156658117369</scalar>
</atom>
<atom id="a5" elementType="O" x3="0.97191138" y3="2.0224504" z3="0.03478029" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.07072</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.07072</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.34461</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.41533</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.90245</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0301</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.27512</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.90245</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.27512</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0301</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.8049</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.55024</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06019</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.701625000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.12245602904596413</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2977028571014556</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.116323446079985</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">13.029199867511746</scalar>
</atom>
<atom id="a6" elementType="C" x3="-1.64260097" y3="0.85815131" z3="0.01417687" formalCharge="0" hydrogenCount="3">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91259</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91259</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.40921</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.32179</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61198</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01323</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.53569</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61198</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.53569</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01323</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.22395</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.07137</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02647</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">5.655750000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.03562403821934622</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.654020444443235</scalar>
</atom>
<atom id="a7" elementType="H" x3="0.48395375" y3="-3.13925343" z3="-0.26790354" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 1.0221 Hz, a3; 5.3018 Hz, a4; 0.2305 Hz, a6; 0.1513 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.94723</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.94723</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.18413</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.76309</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.3587</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02284</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.3587</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02284</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.71741</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.04568</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.93668</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">3.2315000000000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.12362520925371652</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.931420376034956</scalar>
</atom>
<atom id="a8" elementType="H" x3="1.60430729" y3="-1.86634536" z3="-0.12586228" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 0.6381 Hz, a3; 1.7059 Hz, a4; -0.0927 Hz, a6; -0.1212 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96608</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96608</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.19446</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.77161</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.36278</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02302</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.36278</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02302</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.72556</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.04605</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.93559</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">3.2315000000000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.12362520925371652</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.931420376034956</scalar>
</atom>
<atom id="a9" elementType="H" x3="-1.35368914" y3="-1.7936434" z3="-0.05751864" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 162.1488 Hz, a3; 0.8741 Hz, a4; 8.8360 Hz, a6; 5.2871 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97595</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97595</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07792</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89803</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43514</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01388</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43514</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01388</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87027</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02776</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97944</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">-9.211840633026469:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.048000000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.07494056875740157</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.630939489295807</scalar>
<scalar title="1JCH" dataType="xsd:string">162.1488</scalar>
</atom>
<atom id="a10" elementType="H" x3="1.81955416" y3="0.20144726" z3="-0.03758894" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -0.1080 Hz, a3; 25.1577 Hz, a4; 156.0166 Hz, a6; 3.8631 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97089</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97089</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.00254</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.96836</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.4714</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01278</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.4714</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01278</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.94281</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02555</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.94802</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">-4.7189070821823265:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.665125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.10920243111596173</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.8363206705746915</scalar>
<scalar title="1JCH" dataType="xsd:string">156.0166</scalar>
</atom>
<atom id="a11" elementType="H" x3="-2.51710487" y3="0.20518121" z3="-0.0125578" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
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<scalar title="valency" dataType="xsd:string">0.97428</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97428</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.05895</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.91533</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.44483</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01283</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.44483</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01283</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.88967</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02567</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98077</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">-0.0910876422781115:6.107845722025431:121.89700433467233:3.0083790398736596:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
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<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.553375000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.028062244188942136</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.343538869247709</scalar>
<scalar title="1JCH" dataType="xsd:string">122.6243</scalar>
</atom>
<atom id="a12" elementType="H" x3="-1.69528991" y3="1.5429764" z3="-0.83575614" formalCharge="0" hydrogenCount="0">
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<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96644</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08746</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87898</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42664</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01285</scalar>
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<scalar title="BetaSpin_P" dataType="xsd:string">0.01285</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.85329</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02569</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.974</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>
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<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.553375000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.028062244188942136</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.343538869247709</scalar>
<scalar title="1JCH" dataType="xsd:string">129.5246</scalar>
</atom>
<atom id="a13" elementType="H" x3="-1.70106906" y3="1.47601928" z3="0.91385382" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 5.0247 Hz, a3; -5.6667 Hz, a4; 1.5764 Hz, a6; 129.6787 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96473</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96473</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08551</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87922</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42677</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01284</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42677</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01284</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.85354</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02568</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97496</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">-2.3981199285421724:4.355505920122198:120.8227063467817:0.9786929957900128:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.553375000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.028062244188942136</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.343538869247709</scalar>
<scalar title="1JCH" dataType="xsd:string">129.6787</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a1_a2" atomRefs2="a1 a2" order="S"/>
<bond id="a1_a7" atomRefs2="a1 a7" order="S"/>
<bond id="a1_a8" atomRefs2="a1 a8" order="S"/>
<bond id="a2_a3" atomRefs2="a2 a3" order="D"/>
<bond id="a2_a9" atomRefs2="a2 a9" order="S"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="S"/>
<bond id="a3_a6" atomRefs2="a3 a6" order="S"/>
<bond id="a4_a5" atomRefs2="a4 a5" order="D"/>
<bond id="a4_a10" atomRefs2="a4 a10" order="S"/>
<bond id="a6_a11" atomRefs2="a6 a11" order="S"/>
<bond id="a6_a12" atomRefs2="a6 a12" order="S"/>
<bond id="a6_a13" atomRefs2="a6 a13" order="S"/>
</bondArray>
</molecule>