/
MolID_337.cml
540 lines (540 loc) · 41.3 KB
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MolID_337.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_337" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="-0.3508405" y3="2.4105109" z3="0.3088772" formalCharge="0" hydrogenCount="3">
<scalar title="valency" dataType="xsd:string">3.88117</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.88117</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.46301</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.34418</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.6162</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01242</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.54347</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.6162</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.54347</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01242</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.2324</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.08694</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02483</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">5.818812500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04609644266627247</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.5609698701130785</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.11036411" y3="1.16300766" z3="-0.5545897" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.866</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.866</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.09216</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.95816</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.55172</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04525</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.38211</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.55172</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.38211</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04525</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.10345</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.76422</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09049</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.768125000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.02318460106402657</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.198388810849485</scalar>
</atom>
<atom id="a3" elementType="C" x3="1.28024546" y3="0.59851539" z3="-0.40760139" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85076</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85076</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.27781</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.12857</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60427</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02571</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43431</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60427</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43431</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02571</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20853</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86862</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05142</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.083875000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.07014943645642358</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.43326159916476</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.145624080764852</scalar>
</atom>
<atom id="a4" elementType="C" x3="1.25812667" y3="-0.61993532" z3="0.12097948" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85487</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85487</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.26993</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.1248</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60368</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02586</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43286</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60368</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43286</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02586</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20736</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86572</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05172</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.083875000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.07014943645642358</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.43326159916476</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.145624080764852</scalar>
</atom>
<atom id="a5" elementType="C" x3="-0.1526358" y3="-1.08346709" z3="0.38584701" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.81865</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.81865</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.12468</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.94333</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.55193</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04554</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.3742</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.55193</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.3742</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04554</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.10386</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.74839</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09108</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.768125000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.023184601064026568</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.198388810849485</scalar>
</atom>
<atom id="a6" elementType="N" x3="-0.97043125" y3="0.0109676" z3="-0.1931122" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.88448</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.88448</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.51629</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.40077</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.7453</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02671</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.92837</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.7453</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.92837</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02671</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.4906</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.85674</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05343</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">7.204000000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.3045568930547766</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">1.6069211244748973</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.374015699815054</scalar>
</atom>
<atom id="a7" elementType="C" x3="-0.48494031" y3="-2.44112416" z3="-0.24471852" formalCharge="0" hydrogenCount="3">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.87134</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.87134</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.43566</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.307</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60842</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01196</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.53312</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60842</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.53312</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01196</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.21684</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.06624</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02392</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">5.818812500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04609644266627247</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.5609698701130785</scalar>
</atom>
<atom id="a8" elementType="H" x3="-1.38577286" y3="2.75174513" z3="0.21304956" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 125.4824 Hz, a2; -3.4959 Hz, a3; 9.3549 Hz, a4; 0.5147 Hz, a5; -0.2883 Hz, a7; -0.1378 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96896</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96896</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07455</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89441</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43448</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01272</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43448</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01272</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86896</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02545</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97731</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">-1.5712365781415798:4.076398151279832:121.92862751089122:1.2525807865691263:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.6349062500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.024865728679052138</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.324242016716067</scalar>
<scalar title="1JCH" dataType="xsd:string">125.4824</scalar>
</atom>
<atom id="a9" elementType="H" x3="0.29675403" y3="3.23316877" z3="-0.00697273" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 123.9654 Hz, a2; -1.0719 Hz, a3; 1.6965 Hz, a4; -0.3403 Hz, a5; -0.0205 Hz, a7; 0.1957 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97631</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97631</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08031</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.896</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43525</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01274</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43525</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01274</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87051</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02549</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97545</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">-1.7796340279232368:3.4167898145596496:121.70099870550315:0.8185778933182064:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.6349062500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.024865728679052138</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
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