/
MolID_204.cml
615 lines (615 loc) · 45.3 KB
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MolID_204.cml
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<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_204" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="Cl" x3="0.16981666" y3="-3.88770053" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar title="valency" dataType="xsd:string">1.12596</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">1.12596</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">15.90976</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">17.03572</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">2.94663</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03263</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">5.53859</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">2.94663</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">5.53859</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03263</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">5.89326</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">11.07719</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06527</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">7.2401875</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.501056264907727</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.12974623958651404</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.156286511581137</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.934759480674526</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.41106847" y3="-2.22447979" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85057</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85057</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.2419</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.09248</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.57474</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04938</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.42211</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.57474</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.42211</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04938</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.14949</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.84423</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.09876</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">10.755374999999999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.14319557612781786</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.08048593778526657</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.630820779828642</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.551368804032503</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a3" elementType="C" x3="-1.76755115" y3="-1.98136843" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">4.0515</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">4.0515</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.09233</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.14383</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59447</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02485</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.45259</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59447</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.45259</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02485</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18894</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.90519</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0497</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">9.172281250000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.13055832721832664</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.03502996030042589</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.704592985167803</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.464823075014165</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a4" elementType="C" x3="-2.31233053" y3="-0.66625141" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90317</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90317</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.31215</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.21533</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60212</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02635</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4792</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60212</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4792</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02635</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20423</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.9584</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05269</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">9.27784375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.08662129802753601</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.04114759815557491</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.656984208804198</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.409513892162643</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a5" elementType="C" x3="-1.42790356" y3="0.38424469" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.73556</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.73556</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.00961</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.74517</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.53703</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05183</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.28372</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.53703</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.28372</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05183</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.07406</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.56744</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.10366</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">10.9628125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.08659436157461162</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.028433069276739872</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.2070426118558295</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.059748138648855</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a6" elementType="C" x3="-0.04636313" y3="0.12361828" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.7613</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.7613</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.19447</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.95576</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.54236</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04388</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.39163</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.54236</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.39163</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04388</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.08473</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.78327</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08777</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">12.144</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.021479263740407394</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.011324545211819682</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.0700524394587845</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.895272080494722</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="C" x3="0.52885064" y3="-1.1515271" z3="0.0" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.75458</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.75458</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.07442</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.829</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.54964</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04211</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.32274</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.54964</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.32274</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04211</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.09929</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.64549</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08423</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">11.714375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.05060433977520424</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.008801092656282398</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.049942935674292</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.871619756552299</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="1.94532611" y3="-1.17579334" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91526</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91526</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.23827</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.15353</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60718</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02639</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44319</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60718</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44319</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02639</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.21436</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.88639</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05279</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">9.282375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.04278584606921602</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.052164474780631055</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.571614711902126</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.30885098194356</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a9" elementType="C" x3="2.66580096" y3="0.01086894" z3="0.0" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90568</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90568</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.20032</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.106</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59576</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02596</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43127</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59576</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43127</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02596</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19153</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86255</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05193</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">8.66096875</scalar>
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<scalar title="JCH" dataType="xsd:string">[a2; 0.9709 Hz, a3; -0.5751 Hz, a4; 0.6933 Hz, a5; -0.1996 Hz, a6; 6.6535 Hz, a7; -1.3883 Hz, a8; 6.9667 Hz, a9; 2.7992 Hz, a10; 166.8461 Hz, a11; -0.4936 Hz, a12; 3.4522 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97127</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97127</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.10582</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.86545</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.41863</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.0141</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.41863</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.0141</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.83726</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02819</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97606</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">2.284370651233729:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.562984375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06272195478565129</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.5573691894240405</scalar>
<scalar title="1JCH" dataType="xsd:string">166.8461</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a1_a2" atomRefs2="a1 a2" order="S"/>
<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="a3_a16" atomRefs2="a3 a16" order="S"/>
<bond id="a4_a5" atomRefs2="a4 a5" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a4_a17" atomRefs2="a4 a17" order="S"/>
<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="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a6_a11" atomRefs2="a6 a11" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a7_a8" atomRefs2="a7 a8" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a8_a9" atomRefs2="a8 a9" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a8_a18" atomRefs2="a8 a18" order="S"/>
<bond id="a9_a10" atomRefs2="a9 a10" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a9_a19" atomRefs2="a9 a19" order="S"/>
<bond id="a10_a11" atomRefs2="a10 a11" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a10_a20" atomRefs2="a10 a20" order="S"/>
<bond id="a11_a12" atomRefs2="a11 a12" order="S"/>
<bond id="a12_a13" atomRefs2="a12 a13" order="D"/>
<bond id="a12_a14" atomRefs2="a12 a14" order="S"/>
<bond id="a14_a15" atomRefs2="a14 a15" order="S"/>
</bondArray>
</molecule>