/
MolID_417.cml
935 lines (935 loc) · 72.6 KB
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MolID_417.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_417" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="-1.34003263" y3="6.06736299" z3="0.34248166" formalCharge="0" hydrogenCount="1">
<scalar title="valency" dataType="xsd:string">3.76259</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.76259</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.52101</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.2836</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.67438</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02274</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44467</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.67438</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44467</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02274</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.34877</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.88935</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04549</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">SP1</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.4602949218750005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.11830681100812535</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.0689802016755365</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.28621627773937</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.47367311" y3="5.24103018" z3="0.23357254" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.73771</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.73771</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.20938</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.94708</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.62027</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03077</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.3225</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.62027</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.3225</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03077</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.24054</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.64501</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06153</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">SP1</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.782089843750001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.09032205780266077</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.279572745428773</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.547016109459431</scalar>
</atom>
<atom id="a3" elementType="C" x3="0.57711213" y3="4.23576401" z3="0.11803876" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85667</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85667</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.20325</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.05992</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58268</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03174</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41555</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58268</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41555</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03174</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.16536</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.83109</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06347</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">7.012429687499999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06469154768809451</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.58426396171732</scalar>
</atom>
<atom id="a4" elementType="N" x3="0.01216946" y3="2.88830724" z3="0.05695871" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">3.10521</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.10521</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.26293</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.36814</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.71007</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0286</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.9454</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.71007</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.9454</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0286</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.42014</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.89079</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0572</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">7.682984375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.701160270405697</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.24287925151421766</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">2.091261298615279</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.991128025598488</scalar>
</atom>
<atom id="a5" elementType="C" x3="0.82979492" y3="1.81428885" z3="-0.16919475" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">4.01265</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">4.01265</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.53786</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.55051</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.51708</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.07138</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.1868</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.51708</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.1868</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.07138</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.03415</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.3736</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.14276</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">8.62153125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.3457916051341502</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.23175031822955583</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.9219739509594085</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">11.036324203305098</scalar>
</atom>
<atom id="a6" elementType="O" x3="2.03228762" y3="1.96461945" z3="-0.37753657" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.04652</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.04652</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.4486</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.49512</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.9051</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02851</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.31395</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.9051</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.31395</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02851</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.8102</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.62789</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05703</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">5.231765624999999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-1.0469518755398484</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2748603219530879</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.292155880275736</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">13.327529605055899</scalar>
</atom>
<atom id="a7" elementType="C" x3="0.18023281" y3="0.46363733" z3="-0.15190322" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.676</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.676</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24298</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.91897</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56464</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03884</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.35601</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56464</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.35601</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03884</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.12927</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.71203</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07768</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">10.013843750000005</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.00293276578701475</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.03383843025054764</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.250560128248776</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.105562521576738</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="-1.19140713" y3="0.26117701" z3="-0.34269814" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.92969</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.92969</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.2484</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.1781</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60016</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02576</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.46312</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60016</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.46312</scalar>
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<bond id="a8_a21" atomRefs2="a8 a21" order="S"/>
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</bond>
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</bond>
<bond id="a11_a13" atomRefs2="a11 a13" order="S"/>
<bond id="a12_a23" atomRefs2="a12 a23" order="S"/>
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<bond id="a14_a15" atomRefs2="a14 a15" order="S"/>
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<bond id="a16_a30" atomRefs2="a16 a30" order="S"/>
<bond id="a16_a31" atomRefs2="a16 a31" order="S"/>
</bondArray>
</molecule>