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MolID_126.cml
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MolID_126.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_126" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="N" x3="-2.3361746" y3="-4.47666604" z3="-0.3412905" formalCharge="0">
<scalar title="valency" dataType="xsd:string">3.12202</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.12202</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.34766</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.46968</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.7126</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01829</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.00395</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.7126</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.00395</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01829</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.4252</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.0079</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.03659</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">6.0732011718750005</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.28490553116345974</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">NaN</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.567598257166862</scalar>
</atom>
<atom id="a2" elementType="C" x3="-1.06119987" y3="-4.0127199" z3="-0.33100037" formalCharge="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.92201</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.92201</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.74072</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.66273</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.52024</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.06101</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.25011</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.52024</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.25011</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.06101</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.04049</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.50022</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.12202</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.509402343749999</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.13387513226997297</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">NaN</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.069651248285336</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a3" elementType="N" x3="-0.086441" y3="-4.78124063" z3="-0.8462281" formalCharge="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.99311</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.99311</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.36281</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.35592</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.78372</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03293</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.86131</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.78372</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.86131</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03293</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.56743</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.72263</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06586</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.019576171874999</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.22266666014181885</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">NaN</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.43502957468484</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a4" elementType="C" x3="1.16801023" y3="-4.30566064" z3="-0.85707839" formalCharge="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">4.08556</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">4.08556</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.87138</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.95694</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58397</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04487</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.34963</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58397</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.34963</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04487</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.16794</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.69926</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08974</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.837214843750001</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.1190466020886602</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">NaN</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.926921957393283</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a5" elementType="N" x3="1.61303323" y3="-3.12878869" z3="-0.40954559" formalCharge="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.98318</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.98318</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.38673</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.36991</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.79333</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03315</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.85848</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.79333</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.85848</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03315</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.58666</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.71696</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06629</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.5570546875</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2218217313070935</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">NaN</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.443591845730248</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a6" elementType="C" x3="0.62073734" y3="-2.39006117" z3="0.10107799" formalCharge="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.77702</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.77702</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.89586</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.67289</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.51672</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.06025</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.25947</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.51672</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.25947</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.06025</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.03343</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.51895</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.12051</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.584359375</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.14441811790356715</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">NaN</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.17056762124683</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="C" x3="-0.72521813" y3="-2.74663029" z3="0.1795858" formalCharge="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.95584</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.95584</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.02006</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.9759</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.53711</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04992</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.40092</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.53711</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.40092</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04992</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.07422</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.80183</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09984</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.315679687500001</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.13821200934045683</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">NaN</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.105856063946122</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="N" x3="-1.47015254" y3="-1.74272624" z3="0.77461703" formalCharge="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">3.03366</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.03366</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.29519</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.32885</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.80113</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03406</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.82924</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.80113</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.82924</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03406</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.60225</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.65848</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06811</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.634742187499999</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.23760097700546387</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">NaN</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.274577430436977</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
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<bond id="a2_a3" atomRefs2="a2 a3" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a2_a7" atomRefs2="a2 a7" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a3_a4" atomRefs2="a3 a4" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a4_a5" atomRefs2="a4 a5" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a4_a21" atomRefs2="a4 a21" order="S"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a6_a7" atomRefs2="a6 a7" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a6_a10" atomRefs2="a6 a10" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a7_a8" atomRefs2="a7 a8" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a8_a9" atomRefs2="a8 a9" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a9_a10" atomRefs2="a9 a10" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a9_a22" atomRefs2="a9 a22" order="S"/>
<bond id="a10_a11" atomRefs2="a10 a11" order="S"/>
<bond id="a11_a12" atomRefs2="a11 a12" order="S"/>
<bond id="a11_a23" atomRefs2="a11 a23" order="S"/>
<bond id="a11_a24" atomRefs2="a11 a24" order="S"/>
<bond id="a12_a13" atomRefs2="a12 a13" order="S"/>
<bond id="a12_a25" atomRefs2="a12 a25" order="S"/>
<bond id="a12_a26" atomRefs2="a12 a26" order="S"/>
<bond id="a13_a14" atomRefs2="a13 a14" order="S"/>
<bond id="a14_a15" atomRefs2="a14 a15" order="S"/>
<bond id="a14_a27" atomRefs2="a14 a27" order="S"/>
<bond id="a14_a28" atomRefs2="a14 a28" order="S"/>
<bond id="a15_a16" atomRefs2="a15 a16" order="S"/>
<bond id="a15_a17" atomRefs2="a15 a17" order="S"/>
<bond id="a15_a18" atomRefs2="a15 a18" order="S"/>
<bond id="a17_a29" atomRefs2="a17 a29" order="S"/>
<bond id="a18_a30" atomRefs2="a18 a30" order="S"/>
</bondArray>
</molecule>