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MolID_840.cml
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MolID_840.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_840" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="-1.28281959" y3="2.31816689" z3="-1.03207227" formalCharge="0" hydrogenCount="3">
<scalar title="valency" dataType="xsd:string">3.79648</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.79648</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.83486</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.63133</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.64994</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.00972</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.65601</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.64994</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.65601</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.00972</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.29989</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.31202</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.01943</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">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.06871875</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05532928370753099</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.477621510731342</scalar>
</atom>
<atom id="a2" elementType="Si" x3="-0.19894407" y3="1.63687296" z3="0.35024325" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">14</scalar>
<scalar title="valency" dataType="xsd:string">3.75283</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.75283</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">9.36285</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">13.11568</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">2.50022</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.10353</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">3.95409</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">2.50022</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">3.95409</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.10353</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">5.00045</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">7.90818</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.20706</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">7.331937500000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.014801574385003605</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.983989161270651</scalar>
</atom>
<atom id="a3" elementType="H" x3="-0.87044105" y3="1.85790825" z3="1.65895309" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 7.8823 Hz, a4; 5.8731 Hz, a5; 1.6823 Hz, a6; -0.0998 Hz, a7; 0.5748 Hz, a8; -0.8724 Hz, a10; 8.7056 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97512</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97512</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">0.13669</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">1.11181</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.54995</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.00596</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.54995</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.00596</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">1.09989</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.01192</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</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">3.8594687500000004</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.03947841903617247</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.414094624643086</scalar>
</atom>
<atom id="a4" elementType="C" x3="0.00124487" y3="-0.24395322" z3="0.12604727" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.47802</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.47802</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.53613</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.01415</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60637</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04248</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.35822</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60637</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.35822</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04248</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.21274</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.71643</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08497</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">7.767875000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.04293818329580364</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.324076547450127</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.197781954024373</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a5" elementType="C" x3="1.23085703" y3="-0.90803258" z3="0.05332192" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91157</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91157</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24053</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.1521</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60375</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02543</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44686</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60375</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44686</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02543</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20751</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89373</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05086</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">7.309125000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.082786039154597</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.040069317652810695</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.6653650784345055</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.419825178424201</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a6" elementType="C" x3="1.25958449" y3="-2.29046453" z3="-0.10813944" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83597</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83597</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.2293</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.06527</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59487</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02672</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.41104</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59487</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.41104</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02672</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18974</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.82209</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05345</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">7.07375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05875438698300911</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.520774742524852</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.248978264612893</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="C" x3="0.05489058" y3="-2.97679889" z3="-0.19290357" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.84587</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.84587</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.2678</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.11367</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59444</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02609</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43631</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59444</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43631</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02609</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18888</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87261</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05218</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">6.756000000000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.07714800966292464</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.043686519683616226</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.637268412192934</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.386751868359505</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="-1.12850532" y3="-2.24529227" z3="-0.11321327" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">4.03006</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">4.03006</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.02473</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.05479</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58684</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0338</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.40675</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58684</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.40675</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0338</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17368</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.81351</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0676</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">6.673625000000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.027492457654873775</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.1994815095452855</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.051195799876194</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a9" elementType="N" x3="-1.16821645" y3="-0.91968149" z3="0.04072875" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.966</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.966</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.31539</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.2814</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.80183</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03216</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.80671</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.80183</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.80671</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03216</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.60366</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.61343</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06431</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>
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<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-0.9578306306522251:4.934649236643978:121.00221896657685:1.9884093029958763:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.2598593750000004</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.0241889596410136</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.320229851867454</scalar>
<scalar title="1JCH" dataType="xsd:string">122.4418</scalar>
</atom>
<atom id="a20" elementType="H" x3="1.37128548" y3="3.56154937" z3="0.51705316" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 0.1387 Hz, a4; 7.1744 Hz, a5; -0.0112 Hz, a6; -0.1099 Hz, a7; -0.0839 Hz, a8; 0.5515 Hz, a10; 122.0274 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96922</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96922</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.10009</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.86913</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42153</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01303</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42153</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01303</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.84307</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02606</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.96409</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="angles" dataType="xsd:string">-3.1440666352928304:5.894009988306408:120.67603998094307:1.3749716765067888:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.2598593750000004</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.0241889596410136</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.320229851867454</scalar>
<scalar title="1JCH" dataType="xsd:string">122.0274</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a1_a2" atomRefs2="a1 a2" order="S"/>
<bond id="a1_a11" atomRefs2="a1 a11" order="S"/>
<bond id="a1_a12" atomRefs2="a1 a12" order="S"/>
<bond id="a1_a13" atomRefs2="a1 a13" order="S"/>
<bond id="a2_a3" atomRefs2="a2 a3" order="S"/>
<bond id="a2_a4" atomRefs2="a2 a4" order="S"/>
<bond id="a2_a10" atomRefs2="a2 a10" order="S"/>
<bond id="a4_a5" atomRefs2="a4 a5" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a4_a9" atomRefs2="a4 a9" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a5_a6" atomRefs2="a5 a6" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a5_a14" atomRefs2="a5 a14" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a6_a15" atomRefs2="a6 a15" order="S"/>
<bond id="a7_a8" atomRefs2="a7 a8" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a7_a16" atomRefs2="a7 a16" order="S"/>
<bond id="a8_a9" atomRefs2="a8 a9" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a8_a17" atomRefs2="a8 a17" order="S"/>
<bond id="a10_a18" atomRefs2="a10 a18" order="S"/>
<bond id="a10_a19" atomRefs2="a10 a19" order="S"/>
<bond id="a10_a20" atomRefs2="a10 a20" order="S"/>
</bondArray>
</molecule>