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MolID_209.cml
322 lines (322 loc) · 24 KB
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MolID_209.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_209" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="N" x3="0.84931495" y3="-1.93232265" z3="0.0" formalCharge="0" hydrogenCount="2">
<scalar title="valency" dataType="xsd:string">3.15591</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.15591</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.32849</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.4844</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.70641</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.018</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.0178</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.70641</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.0178</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.018</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.41281</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.0356</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.03599</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">4.422499999999999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.33897006541475555</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2468055140568857</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">2.058769483433564</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.949566893702434</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.10723154" y3="-0.97041865" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">4.16119</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">4.16119</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.19137</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.35256</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.46837</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.09203</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.11588</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.46837</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.11588</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.09203</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">2.93674</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.23177</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.18405</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.208000000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.19113978273304597</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.33908148526381365</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.891970110220548</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">12.132095332489936</scalar>
</atom>
<atom id="a3" elementType="O" x3="-1.30462405" y3="-1.15629969" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.0808</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.0808</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.4222</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.50301</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.90001</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03012</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.32138</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.90001</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.32138</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03012</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.80001</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.64276</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06023</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">3.525000000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.6355848586893866</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2459252066344242</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.529388990419447</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">13.715666514137139</scalar>
</atom>
<atom id="a4" elementType="O" x3="0.49682688" y3="0.26893538" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.06979</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.06979</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.28039</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.35018</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.85384</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04103</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.28022</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.85384</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.28022</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04103</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.70768</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.56044</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08205</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">5.458500000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.17087344570397564</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2737744992623522</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">4.382512854545191</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.749893416698605</scalar>
</atom>
<atom id="a5" elementType="C" x3="-0.33561826" y3="1.37799825" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83819</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83819</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.04755</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.88575</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58161</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03877</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.32249</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58161</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.32249</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03877</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.16321</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.64498</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07755</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">5.354250000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0192846947291625</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.0437019218271417</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.330261364553722</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.20401449411393</scalar>
</atom>
<atom id="a6" elementType="C" x3="0.17812127" y3="2.5987225" z3="0.0" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90269</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90269</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.37072</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.27341</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61326</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01224</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.51121</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61326</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.51121</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01224</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.22652</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.02241</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02447</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">4.627625</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.08468312989155301</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.07527420378170598</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.394068003175714</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.097129631360593</scalar>
</atom>
<atom id="a7" elementType="H" x3="1.82589571" y3="-1.69372604" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 2.2965 Hz, a5; 0.6079 Hz, a6; -0.1304 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.94874</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.94874</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.19831</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.75044</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.35237</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02285</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.35237</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02285</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.70475</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.04569</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.91979</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">2.9517500000000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.1292736419680917</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.96496697134057</scalar>
</atom>
<atom id="a8" elementType="H" x3="0.55869928" y3="-2.89422039" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 5.2262 Hz, a5; 1.8098 Hz, a6; 0.0559 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.94555</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.94555</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.19487</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.75068</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.3527</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02264</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.3527</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02264</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.7054</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.04527</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.93475</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">2.9517500000000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.1292736419680917</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.96496697134057</scalar>
</atom>
<atom id="a9" elementType="H" x3="-1.39009054" y3="1.14027473" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 3.7261 Hz, a5; 192.4241 Hz, a6; 9.6074 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96925</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96925</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.10747</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.86179</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.4162</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01469</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.4162</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01469</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.8324</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02938</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9675</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">-0.28498243406174595:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.5556250000000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.08912413401854635</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.718125910099371</scalar>
<scalar title="1JCH" dataType="xsd:string">192.4241</scalar>
</atom>
<atom id="a10" elementType="H" x3="1.24591939" y3="2.7735824" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -0.2716 Hz, a5; -7.3031 Hz, a6; 159.2047 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98513</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98513</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.0921</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89303</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43224</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01427</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43224</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01427</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86449</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02854</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97634</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">0.6480315416935127:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.1923125000000008</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05566229934484139</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.514192367219077</scalar>
<scalar title="1JCH" dataType="xsd:string">159.2047</scalar>
</atom>
<atom id="a11" elementType="H" x3="-0.48453349" y3="3.45226321" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; 1.2009 Hz, a5; 9.8861 Hz, a6; 164.2881 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98329</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98329</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08851</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89478</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43299</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.0144</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43299</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.0144</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86598</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02879</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97273</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">-2.1237667351014693:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.1923125000000008</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05566229934484139</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.514192367219077</scalar>
<scalar title="1JCH" dataType="xsd:string">164.2881</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_a4" atomRefs2="a2 a4" order="S"/>
<bond id="a4_a5" atomRefs2="a4 a5" order="S"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="D"/>
<bond id="a5_a9" atomRefs2="a5 a9" order="S"/>
<bond id="a6_a10" atomRefs2="a6 a10" order="S"/>
<bond id="a6_a11" atomRefs2="a6 a11" order="S"/>
</bondArray>
</molecule>