/
MolID_290.cml
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MolID_290.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_290" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="N" x3="-0.31036301" y3="-3.07610209" z3="-0.69586511" formalCharge="0" hydrogenCount="2">
<scalar title="valency" dataType="xsd:string">2.9033</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.9033</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.5918</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.49509</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.755</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01907</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.97348</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.755</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.97348</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01907</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.51</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.94696</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.03814</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">5.389593750000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.3296984143769632</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">1.4254684508096616</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.120496576883307</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.16377385" y3="-2.21154731" z3="0.48655994" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89327</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89327</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.22797</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.12124</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59091</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03105</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43867</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59091</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43867</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03105</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18181</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87733</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06209</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">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.460187500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.0035053525330913816</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.947843964239418</scalar>
</atom>
<atom id="a3" elementType="C" x3="0.73294755" y3="-1.00907657" z3="0.18386748" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.72729</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.72729</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.31739</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.04467</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56759</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0354</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41934</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56759</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41934</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0354</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13518</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.83869</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0708</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">9.409875000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.021367620754226786</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.784703602883588</scalar>
</atom>
<atom id="a4" elementType="C" x3="0.92993742" y3="-0.06634978" z3="1.41540829" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85083</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85083</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.38253</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.23336</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60377</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02192</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.49099</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60377</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.49099</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02192</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20754</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.98198</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04384</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">8.507625000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04169633865079723</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.60049615034062</scalar>
</atom>
<atom id="a5" elementType="C" x3="0.53146202" y3="1.34076463" z3="0.85845369" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.82394</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.82394</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.28147</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.1054</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58774</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03878</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.42618</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58774</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.42618</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03878</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17549</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.85235</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07756</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">9.567625000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.01639387533531381</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.830009491621018</scalar>
</atom>
<atom id="a6" elementType="H" x3="0.3492131" y3="2.09729122" z3="1.62198054" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -0.0703 Hz, a3; 4.4884 Hz, a4; 1.5865 Hz, a5; 144.4279 Hz, a7; -1.7843 Hz, a8; 6.5891 Hz, a10; 6.4687 Hz, a11; -0.6220 Hz, a12; 1.0294 Hz, a13; 0.8791 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97697</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97697</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07715</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89982</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43738</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01253</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43738</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01253</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87476</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02506</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9845</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">22.328102239633964:22.328102239633964:132.76746358825875:9.800444929885202:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.509312500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.03485639215506038</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.386823504926099</scalar>
<scalar title="1JCH" dataType="xsd:string">144.4279</scalar>
</atom>
<atom id="a7" elementType="C" x3="-0.65103402" y3="0.94340126" z3="-0.03250907" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.4855</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.4855</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.32592</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.81143</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.54016</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05308</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.31247</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.54016</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.31247</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05308</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.08032</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.62494</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.10617</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">4</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.946625000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.01641457628106938</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.829820733771019</scalar>
</atom>
<atom id="a8" elementType="C" x3="0.16176198" y3="-0.02240625" z3="-0.90367432" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.76214</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.76214</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.32177</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.08391</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58806</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03826</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41563</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58806</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41563</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03826</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17613</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.83126</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07652</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">10.018750000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.012722881481772572</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
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