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MolID_821.cml
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MolID_821.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_821" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="N" x3="-0.49912365" y3="-2.28276596" z3="-0.32350053" formalCharge="0" hydrogenCount="2">
<scalar title="valency" dataType="xsd:string">2.90329</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.90329</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.59609</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.49938</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.75313</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01879</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.97776</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.75313</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.97776</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01879</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.50627</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.95553</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.03758</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">5.148562500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.3293804391806139</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">1.4277055789103583</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.123652052317905</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.45353171" y3="-1.17260452" z3="0.64001125" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89896</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89896</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.25047</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.14943</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59478</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03102</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44891</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59478</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44891</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03102</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18956</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89782</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06204</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">6.978125000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">8.188087197803401E-4</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.987517924489297</scalar>
</atom>
<atom id="a3" elementType="C" x3="0.30536291" y3="0.04036193" z3="0.08715406" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.58522</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.58522</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.22412</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.80934</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5249</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05132</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.32845</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5249</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.32845</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05132</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.04979</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.65691</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.10264</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">8.445750000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.005178422961056863</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.027588336983506</scalar>
</atom>
<atom id="a4" elementType="C" x3="1.76179494" y3="-0.2834203" z3="-0.22093524" formalCharge="0" hydrogenCount="3">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90439</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90439</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.47001</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.3744</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61971</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01189</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.55559</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61971</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.55559</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01189</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.23942</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.11119</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02378</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">6.157625000000003</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05607745088707382</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.4711210001928885</scalar>
</atom>
<atom id="a5" elementType="C" x3="-0.49948531" y3="0.77646802" z3="-1.02123068" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.86987</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.86987</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.26798</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.13785</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60174</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02956</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43762</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60174</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43762</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02956</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20348</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87525</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05912</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.833000000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.003632419302337966</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.013370414799041</scalar>
</atom>
<atom id="a6" elementType="N" x3="-1.03265824" y3="1.71107737" z3="0.01142104" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.87702</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.87702</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.50198</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.379</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.76876</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02835</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.89239</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.76876</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.89239</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02835</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.53752</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.78479</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05669</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">5.874000000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.31477503766029463</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">1.5320579874740778</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.268887413609905</scalar>
</atom>
<atom id="a7" elementType="C" x3="0.04087301" y3="1.30380469" z3="0.9580194" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.88419</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.88419</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.25483</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.13902</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60493</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02948</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4351</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60493</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4351</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02948</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20986</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87019</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05897</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.833000000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.003632419302337966</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.013370414799041</scalar>
</atom>
<atom id="a8" elementType="H" x3="-1.21404491" y3="-2.95254722" z3="-0.06174555" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -1.1132 Hz, a3; 9.1001 Hz, a4; 0.0371 Hz, a5; -0.1576 Hz, a7; 0.2912 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96052</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96052</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.16655</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.79397</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.37521</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02177</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.37521</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02177</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.75043</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.04355</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.95503</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">3.3147812500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.1182336631684257</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.8999497066714905</scalar>
</atom>
<atom id="a9" elementType="H" x3="0.38094796" y3="-2.78683348" z3="-0.34399743" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a2; -2.0653 Hz, a3; -0.4131 Hz, a4; 0.0494 Hz, a5; -0.1525 Hz, a7; -0.3298 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96432</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96432</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.1594</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.80492</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.38088</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02158</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.38088</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02158</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.76176</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.04315</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.96106</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">3.3147812500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.1182336631684257</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.8999497066714905</scalar>
</atom>
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<scalar title="1JCH" dataType="xsd:string">144.6334</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a1_a2" atomRefs2="a1 a2" order="S"/>
<bond id="a1_a8" atomRefs2="a1 a8" order="S"/>
<bond id="a1_a9" atomRefs2="a1 a9" order="S"/>
<bond id="a2_a3" atomRefs2="a2 a3" order="S"/>
<bond id="a2_a10" atomRefs2="a2 a10" order="S"/>
<bond id="a2_a11" atomRefs2="a2 a11" order="S"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="S"/>
<bond id="a3_a5" atomRefs2="a3 a5" order="S"/>
<bond id="a3_a7" atomRefs2="a3 a7" order="S"/>
<bond id="a4_a12" atomRefs2="a4 a12" order="S"/>
<bond id="a4_a13" atomRefs2="a4 a13" order="S"/>
<bond id="a4_a14" atomRefs2="a4 a14" order="S"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="S"/>
<bond id="a5_a15" atomRefs2="a5 a15" order="S"/>
<bond id="a5_a16" atomRefs2="a5 a16" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="S"/>
<bond id="a6_a17" atomRefs2="a6 a17" order="S"/>
<bond id="a7_a18" atomRefs2="a7 a18" order="S"/>
<bond id="a7_a19" atomRefs2="a7 a19" order="S"/>
</bondArray>
</molecule>