<?xml version='1.0' encoding='UTF-8'?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" convention="convention:compchem" xmlns:="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:cml="http://www.xml-cml.org/dictionary/cml/" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:nonSI="http://www.xml-cml.org/unit/nonSI/" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:retrievium="http://www.retrievium.com/dictionary/" xmlns:mungauss="http://www.retrievium.com/mungauss/">
<module dictRef="cc:CMLInfo">
<propertyList>
<property dictRef="cc:CMLVersion">
  <scalar dataType="xsd:string">Version2.5</scalar>
</property>
<property dictRef="cc:date">
  <scalar dataType="xsd:date">2022-07-27T12:28:44Z</scalar>
</property>
</propertyList>
</module> <!-- End of cc:CMLInfo -->
<module dictRef="cc:pubInfo">
<parameterList>
<parameter dictRef="cc:requiredCitation">
<citationList>
  <citation name="Retrievium" />
  <citation name="10.1021/ja902302h" />
</citationList>
</parameter>
<parameter dictRef="cc:acknowledgements">
<acknowledgementList>
  <acknowledgement name="Compute Canada" />
  <acknowledgement name="NSERC" />
</acknowledgementList>
</parameter>
<parameter dictRef="cc:DOI">
  <scalar dataType="xsd:string">10.1021/ja902302h</scalar>
</parameter>
</parameterList>
</module> <!-- End of cc:pubInfo -->
<module dictRef="cc:jobList">
<module dictRef="cc:job" id="optimization">
<module dictRef="cc:environment">
<parameterList>
<parameter dictRef="cc:program">
  <scalar dataType="xsd:string">Gaussian16</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
  <scalar dataType="xsd:string">RevisionB.01</scalar>
</parameter>
<parameter dictRef="cc:Owner">
  <scalar dataType="xsd:string">RPOIRIER</scalar>
</parameter>
</parameterList>
<propertyList>
<property dictRef="cc:runDate">
  <scalar dataType="xsd:runDate">16-Jul-2022</scalar>
</property>
</propertyList>
</module> <!-- End of cc:environment -->
<module id="initialization" dictRef="cc:initialization">
<parameterList>
<parameter dictRef="cc:commandLine">
  <scalar dataType="xsd:string">#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)</scalar>
</parameter>
<parameter dictRef="cc:title">
  <scalar dataType="xsd:string" cmlx:templateRef="title">GDB_13 Smiles: CC1C=C(C)C2C3C4CN4CC123</scalar>
</parameter>
<parameter dictRef="cc:method">
  <scalar dataType="xsd:string">RHF</scalar>
</parameter>
<parameter dictRef="cc:basisSetLabel">
  <scalar dataType="xsd:string">6-31G(d)</scalar>
</parameter>
<parameter dictRef="cc:polarization">
  <scalar dataType="xsd:string">(6D,7F)</scalar>
</parameter>
</parameterList>
<molecule id="initial" cmlx:templateRef="atom" orientation="input" spinMultiplicity="1" formalCharge="0">
<atomArray>
  <atom id="a1" elementType="C" x3="0.679661" y3="-2.385490" z3="-0.793122" />
  <atom id="a2" elementType="C" x3="0.929710" y3="-1.410680" z3="0.359316" />
  <atom id="a3" elementType="C" x3="2.219410" y3="-0.660486" z3="0.136225" />
  <atom id="a4" elementType="C" x3="2.027400" y3="0.625538" z3="0.096392" />
  <atom id="a5" elementType="C" x3="3.124330" y3="1.635360" z3="-0.122812" />
  <atom id="a6" elementType="C" x3="0.578700" y3="0.985129" z3="0.294843" />
  <atom id="a7" elementType="C" x3="-0.454711" y3="0.610233" z3="-0.771602" />
  <atom id="a8" elementType="C" x3="-1.892660" y3="1.108560" z3="-0.576248" />
  <atom id="a9" elementType="C" x3="-3.058020" y3="0.126313" z3="-0.618748" />
  <atom id="a10" elementType="N" x3="-2.416410" y3="0.497985" z3="0.654793" />
  <atom id="a11" elementType="C" x3="-1.509980" y3="-0.586825" z3="1.077270" />
  <atom id="a12" elementType="C" x3="-0.170226" y3="-0.344900" z3="0.398526" />
  <atom id="a13" elementType="H" x3="1.488980" y3="-3.114460" z3="-0.834477" />
  <atom id="a14" elementType="H" x3="-0.266766" y3="-2.902030" z3="-0.633221" />
  <atom id="a15" elementType="H" x3="0.638633" y3="-1.834460" z3="-1.732690" />
  <atom id="a16" elementType="H" x3="0.966890" y3="-1.949640" z3="1.306020" />
  <atom id="a17" elementType="H" x3="3.183950" y3="-1.133140" z3="0.023737" />
  <atom id="a18" elementType="H" x3="4.076750" y3="1.117960" z3="-0.238154" />
  <atom id="a19" elementType="H" x3="2.912720" y3="2.211990" z3="-1.023270" />
  <atom id="a20" elementType="H" x3="3.176940" y3="2.306520" z3="0.734436" />
  <atom id="a21" elementType="H" x3="0.359716" y3="1.808640" z3="0.974537" />
  <atom id="a22" elementType="H" x3="-0.124984" y3="0.408363" z3="-1.790730" />
  <atom id="a23" elementType="H" x3="-2.085040" y3="2.160460" z3="-0.787419" />
  <atom id="a24" elementType="H" x3="-4.050810" y3="0.528382" z3="-0.820765" />
  <atom id="a25" elementType="H" x3="-2.863410" y3="-0.872167" z3="-1.010240" />
  <atom id="a26" elementType="H" x3="-1.386210" y3="-0.566045" z3="2.160020" />
  <atom id="a27" elementType="H" x3="-1.914470" y3="-1.550120" z3="0.766547" />
</atomArray>
<formula formalCharge="0" concise="C 11 H 15 N 1" />
<elementList>
  <elementType id="C" count="11" />
  <elementType id="H" count="15" />
  <elementType id="N" count="1" />
</elementList>
<propertyList>
<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
  <scalar dataType="xsd:string">CC1C=C(C)C2C3C4CN4CC123</scalar>
</property>
<property dictRef="cc:frameWorkGroup">
  <scalar dataType="xsd:string">C1[X(C11H15N)]</scalar>
</property>
<property dictRef="cc:degreeOfFreedom">
  <scalar dataType="xsd:integer">75</scalar>
</property>
<property dictRef="cc:pointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<property dictRef="cc:basiscount">
  <scalar dataType="xsd:integer">210</scalar>
</property>
</propertyList>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">CC1C=C(C)C2C3C4CN4CC123</scalar>
</property>
<property dictRef="retrievium:initialCanonicalSMILES">
  <scalar dataType="xsd:string">CC1=CC(C23C1C2C1CN1C3)C</scalar>
</property>
<property dictRef="retrievium:initialIsomericSMILES">
  <scalar dataType="xsd:string">CC1C=C(C)C2C3C4CN4CC123</scalar>
</property>
<property dictRef="retrievium:initialStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=DETNYOPEPKLFNF-UHFFFAOYSA-N</scalar>
</property>
<property dictRef="retrievium:initialStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C11H15N/c1-6-3-7(2)11-5-12-4-8(12)10(11)9(6)11/h3,7-10H,4-5H2,1-2H3</scalar>
</property>
<property dictRef="retrievium:initialInChI">
  <scalar dataType="xsd:string">InChI=1/C11H15N/c1-6-3-7(2)11-5-12-4-8(12)10(11)9(6)11/h3,7-10H,4-5H2,1-2H3</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:chemicalIdentifiers -->
</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
<molecule id="final" cmlx:templateRef="atom" orientation="input" spinMultiplicity="1" formalCharge="0">
<atomArray>
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  <atom id="a2" elementType="C" x3="0.8830741791" y3="-1.4608424656" z3="0.2540795069" />
  <atom id="a3" elementType="C" x3="2.15599163" y3="-0.6725215967" z3="0.0130953043" />
  <atom id="a4" elementType="C" x3="1.9888212994" y3="0.6380096588" z3="0.0999067366" />
  <atom id="a5" elementType="C" x3="3.0287876104" y3="1.7061045062" z3="-0.0639037612" />
  <atom id="a6" elementType="C" x3="0.5503093121" y3="0.9689086444" z3="0.3652186719" />
  <atom id="a7" elementType="C" x3="-0.3992839708" y3="0.6200237329" z3="-0.7466395002" />
  <atom id="a8" elementType="C" x3="-1.8072222322" y3="1.1085598825" z3="-0.5659759888" />
  <atom id="a9" elementType="C" x3="-2.8742337993" y3="0.1106563626" z3="-0.7348891621" />
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  <atom id="a11" elementType="C" x3="-1.4521119522" y3="-0.4865965456" z3="1.1666358549" />
  <atom id="a12" elementType="C" x3="-0.1624727901" y3="-0.3552773005" z3="0.3711032889" />
  <atom id="a13" elementType="H" x3="1.370347542" y3="-3.2665072858" z3="-0.8463506372" />
  <atom id="a14" elementType="H" x3="-0.3487627697" y3="-3.0304150754" z3="-0.6051738282" />
  <atom id="a15" elementType="H" x3="0.5114737424" y3="-2.0684399793" z3="-1.7990631195" />
  <atom id="a16" elementType="H" x3="0.9555766424" y3="-1.9727798238" z3="1.2150141278" />
  <atom id="a17" elementType="H" x3="3.0904879986" y3="-1.1567397602" z3="-0.2144429577" />
  <atom id="a18" elementType="H" x3="4.006753381" y3="1.2814553894" z3="-0.2592675808" />
  <atom id="a19" elementType="H" x3="2.773802449" y3="2.3718328414" z3="-0.884527265" />
  <atom id="a20" elementType="H" x3="3.0987132915" y3="2.3178739777" z3="0.8320541211" />
  <atom id="a21" elementType="H" x3="0.2970403269" y3="1.7658987552" z3="1.0465373421" />
  <atom id="a22" elementType="H" x3="-0.0137929287" y3="0.4728098729" z3="-1.7411426233" />
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  <atom id="a27" elementType="H" x3="-1.8497136943" y3="-1.4964509081" z3="1.1199629612" />
</atomArray>
<formula formalCharge="0" concise="C 11 H 15 N 1" />
<elementList>
  <elementType id="C" count="11" />
  <elementType id="H" count="15" />
  <elementType id="N" count="1" />
</elementList>
<propertyList>
<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
  <scalar dataType="xsd:string">CC1C=C(C)C2C3C4CN4CC123</scalar>
</property>
<property dictRef="cc:frameWorkGroup">
  <scalar dataType="xsd:string">C01[X(C11H15N1)]</scalar>
</property>
<property dictRef="cc:degreeOfFreedom">
  <scalar dataType="xsd:integer">75</scalar>
</property>
<property dictRef="cc:pointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<property dictRef="cc:basiscount">
  <scalar dataType="xsd:integer">210</scalar>
</property>
</propertyList>
<bondArray>
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  <bond atomRefs2="a13 a24" id="a13_a24" Z1Z2="HH" type="U" bondOrder="-0.000000" bondLength="6.415490" />
  <bond atomRefs2="a13 a25" id="a13_a25" Z1Z2="HH" type="U" bondOrder="0.000053" bondLength="4.653918" />
  <bond atomRefs2="a13 a26" id="a13_a26" Z1Z2="HH" type="U" bondOrder="-0.000002" bondLength="5.067249" />
  <bond atomRefs2="a13 a27" id="a13_a27" Z1Z2="HH" type="U" bondOrder="0.000034" bondLength="4.167527" />
  <bond atomRefs2="a14 a15" id="a14_a15" Z1Z2="HH" type="U" bondOrder="-0.010785" bondLength="1.758060" />
  <bond atomRefs2="a14 a17" id="a14_a17" Z1Z2="HH" type="U" bondOrder="0.000131" bondLength="3.935959" />
  <bond atomRefs2="a14 a18" id="a14_a18" Z1Z2="HH" type="U" bondOrder="-0.000003" bondLength="6.138599" />
  <bond atomRefs2="a14 a19" id="a14_a19" Z1Z2="HH" type="U" bondOrder="0.000146" bondLength="6.246017" />
  <bond atomRefs2="a14 a20" id="a14_a20" Z1Z2="HH" type="U" bondOrder="0.000010" bondLength="6.523413" />
  <bond atomRefs2="a14 a21" id="a14_a21" Z1Z2="HH" type="U" bondOrder="0.000038" bondLength="5.113691" />
  <bond atomRefs2="a14 a22" id="a14_a22" Z1Z2="HH" type="U" bondOrder="0.000019" bondLength="3.698001" />
  <bond atomRefs2="a14 a23" id="a14_a23" Z1Z2="HH" type="U" bondOrder="-0.000002" bondLength="5.450565" />
  <bond atomRefs2="a14 a24" id="a14_a24" Z1Z2="HH" type="U" bondOrder="0.000007" bondLength="4.949415" />
  <bond atomRefs2="a14 a25" id="a14_a25" Z1Z2="HH" type="U" bondOrder="0.000489" bondLength="3.173727" />
  <bond atomRefs2="a14 a26" id="a14_a26" Z1Z2="HH" type="U" bondOrder="0.000040" bondLength="4.078674" />
  <bond atomRefs2="a14 a27" id="a14_a27" Z1Z2="HH" type="U" bondOrder="0.001233" bondLength="2.753543" />
  <bond atomRefs2="a15 a16" id="a15_a16" Z1Z2="HH" type="U" bondOrder="0.005496" bondLength="3.048121" />
  <bond atomRefs2="a15 a17" id="a15_a17" Z1Z2="HH" type="U" bondOrder="0.000128" bondLength="3.161255" />
  <bond atomRefs2="a15 a18" id="a15_a18" Z1Z2="HH" type="U" bondOrder="-0.000001" bondLength="5.080330" />
  <bond atomRefs2="a15 a19" id="a15_a19" Z1Z2="HH" type="U" bondOrder="0.000022" bondLength="5.066609" />
  <bond atomRefs2="a15 a20" id="a15_a20" Z1Z2="HH" type="U" bondOrder="0.000058" bondLength="5.732045" />
  <bond atomRefs2="a15 a21" id="a15_a21" Z1Z2="HH" type="U" bondOrder="0.000102" bondLength="4.779705" />
  <bond atomRefs2="a15 a23" id="a15_a23" Z1Z2="HH" type="U" bondOrder="0.000034" bondLength="5.048220" />
  <bond atomRefs2="a15 a24" id="a15_a24" Z1Z2="HH" type="U" bondOrder="0.000003" bondLength="5.114932" />
  <bond atomRefs2="a15 a25" id="a15_a25" Z1Z2="HH" type="U" bondOrder="0.000141" bondLength="3.406813" />
  <bond atomRefs2="a15 a26" id="a15_a26" Z1Z2="HH" type="U" bondOrder="0.000022" bondLength="4.768882" />
  <bond atomRefs2="a15 a27" id="a15_a27" Z1Z2="HH" type="U" bondOrder="0.000015" bondLength="3.797774" />
  <bond atomRefs2="a16 a17" id="a16_a17" Z1Z2="HH" type="U" bondOrder="0.000049" bondLength="2.695759" />
  <bond atomRefs2="a16 a18" id="a16_a18" Z1Z2="HH" type="U" bondOrder="-0.000004" bondLength="4.698216" />
  <bond atomRefs2="a16 a19" id="a16_a19" Z1Z2="HH" type="U" bondOrder="0.000149" bondLength="5.156518" />
  <bond atomRefs2="a16 a20" id="a16_a20" Z1Z2="HH" type="U" bondOrder="0.000419" bondLength="4.811383" />
  <bond atomRefs2="a16 a21" id="a16_a21" Z1Z2="HH" type="U" bondOrder="0.000055" bondLength="3.799970" />
  <bond atomRefs2="a16 a22" id="a16_a22" Z1Z2="HH" type="U" bondOrder="0.000033" bondLength="3.957202" />
  <bond atomRefs2="a16 a23" id="a16_a23" Z1Z2="HH" type="U" bondOrder="0.000222" bondLength="5.434862" />
  <bond atomRefs2="a16 a24" id="a16_a24" Z1Z2="HH" type="U" bondOrder="0.000020" bondLength="5.818065" />
  <bond atomRefs2="a16 a25" id="a16_a25" Z1Z2="HH" type="U" bondOrder="0.000022" bondLength="4.402468" />
  <bond atomRefs2="a16 a26" id="a16_a26" Z1Z2="HH" type="U" bondOrder="0.000433" bondLength="3.018577" />
  <bond atomRefs2="a16 a27" id="a16_a27" Z1Z2="HH" type="U" bondOrder="0.000072" bondLength="2.847030" />
  <bond atomRefs2="a17 a19" id="a17_a19" Z1Z2="HH" type="U" bondOrder="0.000039" bondLength="3.605569" />
  <bond atomRefs2="a17 a20" id="a17_a20" Z1Z2="HH" type="U" bondOrder="0.000044" bondLength="3.628797" />
  <bond atomRefs2="a17 a21" id="a17_a21" Z1Z2="HH" type="U" bondOrder="0.000712" bondLength="4.235001" />
  <bond atomRefs2="a17 a22" id="a17_a22" Z1Z2="HH" type="U" bondOrder="0.000047" bondLength="3.823978" />
  <bond atomRefs2="a17 a23" id="a17_a23" Z1Z2="HH" type="U" bondOrder="0.000004" bondLength="6.108309" />
  <bond atomRefs2="a17 a24" id="a17_a24" Z1Z2="HH" type="U" bondOrder="0.000022" bondLength="7.184736" />
  <bond atomRefs2="a17 a25" id="a17_a25" Z1Z2="HH" type="U" bondOrder="0.000006" bondLength="5.771732" />
  <bond atomRefs2="a17 a26" id="a17_a26" Z1Z2="HH" type="U" bondOrder="0.000014" bondLength="5.106093" />
  <bond atomRefs2="a17 a27" id="a17_a27" Z1Z2="HH" type="U" bondOrder="0.000004" bondLength="5.128512" />
  <bond atomRefs2="a18 a19" id="a18_a19" Z1Z2="HH" type="U" bondOrder="-0.010225" bondLength="1.760693" />
  <bond atomRefs2="a18 a20" id="a18_a20" Z1Z2="HH" type="U" bondOrder="-0.010423" bondLength="1.757750" />
  <bond atomRefs2="a18 a21" id="a18_a21" Z1Z2="HH" type="U" bondOrder="0.000059" bondLength="3.962548" />
  <bond atomRefs2="a18 a22" id="a18_a22" Z1Z2="HH" type="U" bondOrder="0.000092" bondLength="4.360580" />
  <bond atomRefs2="a18 a23" id="a18_a23" Z1Z2="HH" type="U" bondOrder="0.000000" bondLength="6.103763" />
  <bond atomRefs2="a18 a24" id="a18_a24" Z1Z2="HH" type="U" bondOrder="0.000004" bondLength="7.963754" />
  <bond atomRefs2="a18 a25" id="a18_a25" Z1Z2="HH" type="U" bondOrder="0.000001" bondLength="6.998506" />
  <bond atomRefs2="a18 a26" id="a18_a26" Z1Z2="HH" type="U" bondOrder="0.000012" bondLength="6.056213" />
  <bond atomRefs2="a18 a27" id="a18_a27" Z1Z2="HH" type="U" bondOrder="0.000052" bondLength="6.627009" />
  <bond atomRefs2="a19 a20" id="a19_a20" Z1Z2="HH" type="U" bondOrder="-0.011809" bondLength="1.747893" />
  <bond atomRefs2="a19 a21" id="a19_a21" Z1Z2="HH" type="U" bondOrder="0.000065" bondLength="3.198518" />
  <bond atomRefs2="a19 a22" id="a19_a22" Z1Z2="HH" type="U" bondOrder="0.000022" bondLength="3.480053" />
  <bond atomRefs2="a19 a23" id="a19_a23" Z1Z2="HH" type="U" bondOrder="0.000004" bondLength="4.800816" />
  <bond atomRefs2="a19 a24" id="a19_a24" Z1Z2="HH" type="U" bondOrder="0.000001" bondLength="6.933409" />
  <bond atomRefs2="a19 a25" id="a19_a25" Z1Z2="HH" type="U" bondOrder="0.000000" bondLength="6.273840" />
  <bond atomRefs2="a19 a26" id="a19_a26" Z1Z2="HH" type="U" bondOrder="0.000002" bondLength="5.752306" />
  <bond atomRefs2="a19 a27" id="a19_a27" Z1Z2="HH" type="U" bondOrder="0.000011" bondLength="6.352834" />
  <bond atomRefs2="a20 a21" id="a20_a21" Z1Z2="HH" type="U" bondOrder="0.000768" bondLength="2.863573" />
  <bond atomRefs2="a20 a22" id="a20_a22" Z1Z2="HH" type="U" bondOrder="0.000015" bondLength="4.439966" />
  <bond atomRefs2="a20 a23" id="a20_a23" Z1Z2="HH" type="U" bondOrder="-0.000000" bondLength="5.341469" />
  <bond atomRefs2="a20 a24" id="a20_a24" Z1Z2="HH" type="U" bondOrder="0.000001" bondLength="7.450933" />
  <bond atomRefs2="a20 a25" id="a20_a25" Z1Z2="HH" type="U" bondOrder="0.000001" bondLength="6.811365" />
  <bond atomRefs2="a20 a26" id="a20_a26" Z1Z2="HH" type="U" bondOrder="0.000003" bondLength="5.280003" />
  <bond atomRefs2="a20 a27" id="a20_a27" Z1Z2="HH" type="U" bondOrder="-0.000007" bondLength="6.254510" />
  <bond atomRefs2="a21 a22" id="a21_a22" Z1Z2="HH" type="U" bondOrder="0.001156" bondLength="3.088666" />
  <bond atomRefs2="a21 a23" id="a21_a23" Z1Z2="HH" type="U" bondOrder="0.000951" bondLength="2.921502" />
  <bond atomRefs2="a21 a24" id="a21_a24" Z1Z2="HH" type="U" bondOrder="0.000010" bondLength="4.826511" />
  <bond atomRefs2="a21 a25" id="a21_a25" Z1Z2="HH" type="U" bondOrder="0.000109" bondLength="4.471746" />
  <bond atomRefs2="a21 a26" id="a21_a26" Z1Z2="HH" type="U" bondOrder="0.001253" bondLength="2.823111" />
  <bond atomRefs2="a21 a27" id="a21_a27" Z1Z2="HH" type="U" bondOrder="0.000014" bondLength="3.906004" />
  <bond atomRefs2="a22 a23" id="a22_a23" Z1Z2="HH" type="U" bondOrder="0.000288" bondLength="2.820960" />
  <bond atomRefs2="a22 a24" id="a22_a24" Z1Z2="HH" type="U" bondOrder="0.000017" bondLength="3.942447" />
  <bond atomRefs2="a22 a25" id="a22_a25" Z1Z2="HH" type="U" bondOrder="0.000426" bondLength="2.972091" />
  <bond atomRefs2="a22 a26" id="a22_a26" Z1Z2="HH" type="U" bondOrder="0.000319" bondLength="4.221820" />
  <bond atomRefs2="a22 a27" id="a22_a27" Z1Z2="HH" type="U" bondOrder="-0.000007" bondLength="3.928679" />
  <bond atomRefs2="a23 a25" id="a23_a25" Z1Z2="HH" type="U" bondOrder="0.001265" bondLength="3.099812" />
  <bond atomRefs2="a23 a26" id="a23_a26" Z1Z2="HH" type="U" bondOrder="0.000040" bondLength="3.834572" />
  <bond atomRefs2="a23 a27" id="a23_a27" Z1Z2="HH" type="U" bondOrder="0.000537" bondLength="4.081763" />
  <bond atomRefs2="a24 a25" id="a24_a25" Z1Z2="HH" type="U" bondOrder="-0.009649" bondLength="1.813315" />
  <bond atomRefs2="a24 a26" id="a24_a26" Z1Z2="HH" type="U" bondOrder="0.000042" bondLength="4.141713" />
  <bond atomRefs2="a24 a27" id="a24_a27" Z1Z2="HH" type="U" bondOrder="0.000023" bondLength="3.483959" />
  <bond atomRefs2="a25 a26" id="a25_a26" Z1Z2="HH" type="U" bondOrder="0.000095" bondLength="3.634605" />
  <bond atomRefs2="a26 a27" id="a26_a27" Z1Z2="HH" type="U" bondOrder="-0.013153" bondLength="1.749816" />
</nonBondedArray>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">CC1C=C(C)C2C3C4CN4CC123</scalar>
</property>
<property dictRef="retrievium:finalCanonicalSMILES">
  <scalar dataType="xsd:string">C[C@@H]1C[C@@H]([C@@]23[C@@H]1[C@@H]2[C@H]1C[N@]1C3)C</scalar>
</property>
<property dictRef="retrievium:finalIsomericSMILES">
  <scalar dataType="xsd:string">C[C@@H]1C[C@H](C)[C@]23CN4C[C@@H]4[C@H]2[C@H]13</scalar>
</property>
<property dictRef="retrievium:finalStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=SUTKTTBSKZPOEN-CEDBYBORSA-N</scalar>
</property>
<property dictRef="retrievium:finalStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C11H17N/c1-6-3-7(2)11-5-12-4-8(12)10(11)9(6)11/h6-10H,3-5H2,1-2H3/t6-,7+,8-,9+,10+,11+,12+/m1/s1</scalar>
</property>
<property dictRef="retrievium:finalInChI">
  <scalar dataType="xsd:string">InChI=1/C11H17N/c1-6-3-7(2)11-5-12-4-8(12)10(11)9(6)11/h6-10H,3-5H2,1-2H3/t6-,7+,8-,9+,10+,11+,12+/m1/s1</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:chemicalIdentifiers -->
<module dictRef="cc:QMEnergies">
<propertyList>
<property dictRef="cc:kineticEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">4.793918599067D+02</scalar>
</property>
<property dictRef="cc:VneEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2.563087812558D+03</scalar>
</property>
<property dictRef="cc:nucRepulsion">
  <scalar dataType="xsd:double" units="nonSI:hartree">722.9161389357</scalar>
</property>
<property dictRef="cc:HF">
  <scalar dataType="xsd:double" units="nonSI:hartree">-479.6428506</scalar>
</property>
</propertyList>
</module> <!-- End of cc:QMEnergies -->
<propertyList>
<property dictRef="cc:electronicstate">
  <scalar dataType="xsd:string">1-A</scalar>
</property>
<property dictRef="cc:spatialExtent">
  <scalar dataType="xsd:double" units="nonSI:bohr2">1975.1023</scalar>
</property>
</propertyList>
<module dictRef="cc:orbitals">
<propertyList>
<property dictRef="cc:numoccOrb">
  <scalar dataType="xsd:integer" units="SI:none">44</scalar>
</property>
<property dictRef="cc:numVirtOrb">
  <scalar dataType="xsd:integer" units="SI:none">166</scalar>
</property>
<property dictRef="cc:numOrbitals">
  <scalar dataType="xsd:integer" units="SI:none">210</scalar>
</property>
<table tableType="columnBased" rows="210" columns="3">
<arrayList>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:occSymmmetry" size="44">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|</array>
  <array dataType="xsd:double" dictRef="cc:occEigenvalues" units="nonSI:hartree" size="44">-15.55011 -11.25086 -11.24582 -11.24460 -11.23202 -11.23031 -11.23011 -11.22862 -11.22524 -11.22006 -11.21365 -11.21225 -1.29441 -1.18666 -1.06225 -1.03594 -0.99775 -0.94106 -0.87015 -0.86408 -0.81975 -0.78179 -0.73910 -0.72490 -0.68240 -0.62857 -0.62551 -0.59890 -0.59138 -0.58724 -0.57043 -0.56154 -0.55008 -0.53866 -0.51825 -0.49943 -0.49148 -0.46660 -0.46134 -0.44799 -0.42387 -0.38241 -0.36008 -0.32336</array>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:virtSymmmetry" size="166">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|</array>
  <array dataType="xsd:double" dictRef="cc:virtEigenvalues" units="nonSI:hartree" size="166">0.18351 0.23081 0.25260 0.25884 0.27242 0.27500 0.28299 0.29063 0.29752 0.30952 0.31408 0.32039 0.33180 0.33502 0.34414 0.34693 0.36006 0.36199 0.38271 0.39341 0.41085 0.41715 0.42344 0.43779 0.45028 0.49382 0.51578 0.53505 0.55495 0.57333 0.65130 0.71436 0.72056 0.72376 0.74719 0.76566 0.77083 0.79675 0.80908 0.82274 0.83522 0.83926 0.85933 0.86722 0.87564 0.89513 0.90703 0.91291 0.92312 0.95748 0.96293 0.97921 1.00181 1.01485 1.02782 1.03624 1.06106 1.07510 1.09982 1.10775 1.12049 1.12384 1.13317 1.13629 1.14948 1.15615 1.16807 1.17588 1.18257 1.18836 1.19286 1.21826 1.22718 1.24129 1.24280 1.24806 1.25874 1.28321 1.29215 1.36356 1.37316 1.39247 1.39773 1.48016 1.52467 1.54619 1.56922 1.60763 1.65332 1.67708 1.73090 1.77214 1.79692 1.81389 1.85952 1.89628 1.95870 2.00756 2.02746 2.03718 2.05297 2.07493 2.11644 2.12552 2.14255 2.16064 2.17094 2.17577 2.19605 2.23476 2.24346 2.27179 2.29307 2.29814 2.33081 2.35824 2.39374 2.41491 2.44501 2.46295 2.49363 2.51288 2.52370 2.54570 2.58173 2.60024 2.63461 2.64822 2.66200 2.68312 2.69766 2.72365 2.73640 2.75683 2.79206 2.81253 2.83224 2.86628 2.88846 2.91418 2.94036 2.99003 3.04782 3.06523 3.10047 3.12096 3.14756 3.17100 3.18946 3.21630 3.25900 3.34692 3.36978 3.45226 4.52071 4.59521 4.63233 4.68034 4.70001 4.77773 4.83195 4.87187 5.00128 5.03283 5.08153 5.16663</array>
</arrayList>
</table>
<property dictRef="cc:HOMO-LUMO">
  <scalar dataType="xsd:double" units="nonSI:eV">13.79252</scalar>
</property>
</propertyList>
</module> <!-- End of cc:orbitals -->
<module dictRef="cc:moments">
<propertyList>
<property dictRef="cc:dipoleMomentVector">
  <array dataType="xsd:double" units="nonSI:debye" size="3">-1.2070 0.6913 -1.0075</array>
</property>
<property dictRef="cc:dipoleMomentTotal">
  <scalar dataType="xsd:double" units="nonSI:debye">1.7175</scalar>
</property>
<property dictRef="cc:quadrupoleMoment">
<table tableType="columnBased" rows="6" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:coordinateLabel" delimiter="|" size="6">|XX|YY|ZZ|XY|XZ|YZ|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms" size="6">-75.3158 -71.2470 -74.0201 2.7294 -3.4759 1.6804</array>
</arrayList>
</table>
</property>
<property dictRef="cc:tracelessQuadrupoleMoment">
<table tableType="columnBased" rows="6" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:coordinateLabel" delimiter="|" size="6">|XX|YY|ZZ|XY|XZ|YZ|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms" size="6">-1.7881 2.2807 -0.4925 2.7294 -3.4759 1.6804</array>
</arrayList>
</table>
</property>
<property dictRef="cc:octapole_Moment">
<table tableType="columnBased" rows="10" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:coordinateLabel" delimiter="|" size="10">|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms2" size="10">-11.5817 -3.3429 1.2124 -2.0082 7.1531 -15.9329 1.0921 -0.0103 0.5881 5.6958</array>
</arrayList>
</table>
</property>
<property dictRef="cc:hexadecapole_Moment">
<table tableType="columnBased" rows="15" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:hexadecapole_Moment" delimiter="|" size="15">|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms3" size="15">-1615.5291 -787.3715 -286.4802 10.4022 -40.9157 -5.6197 5.4926 3.1718 1.4648 -395.6032 -337.1050 -181.1958 12.7585 -7.5420 7.3253</array>
</arrayList>
</table>
</property>
</propertyList>
</module> <!-- End of cc:moments -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
<module dictRef="cc:job" id="frequencies">
<module id="finalization" dictRef="cc:finalization">
<module dictRef="cc:frequencyAnalysis">
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  <array dataType="xsd:double" dictRef="cc:forceconst" units="nonSI:mdyn.Angstrom-1" size="75">0.0292 0.0320 0.0310 0.0268 0.0783 0.0435 0.0891 0.1770 0.2347 0.3149 0.3695 0.4389 0.5239 0.7491 0.8164 0.8966 1.0499 1.3383 1.3882 1.2385 0.9493 1.4994 1.2741 1.8256 1.2784 1.1662 1.0589 1.2109 1.1591 1.3700 1.2884 1.4319 1.2858 1.8250 1.6098 1.2781 1.3881 1.3143 1.7252 1.5027 2.0038 1.4874 1.8908 1.5817 2.3363 1.9718 2.4969 2.2105 2.6454 2.8552 1.8213 2.5795 3.0020 1.6257 1.6717 1.6763 1.6738 1.9331 1.8833 14.9984 6.3485 6.2348 6.2534 6.4546 6.8120 6.8763 6.8906 6.9505 6.9732 6.7266 7.0741 7.1255 7.1836 7.2826 7.5052</array>
  <array dataType="xsd:double" dictRef="cc:irintensity" units="nonSI:km.mol-1" size="75">0.8492 0.8238 0.7310 0.0510 0.0991 0.0813 0.4287 0.8405 2.8227 0.2156 0.8351 2.0338 1.6391 0.6585 1.5282 0.2443 9.3060 13.5997 9.6963 11.0434 13.6854 3.4026 5.0699 1.7538 3.2992 1.7210 1.4526 13.6598 6.2297 1.4733 7.2452 7.3519 1.7621 2.2467 9.5421 12.3796 0.9294 2.8934 2.9378 4.9635 0.5256 2.4669 4.8210 1.3232 27.3228 4.9996 6.8198 12.9198 7.9323 3.4683 1.6115 1.7621 3.0049 6.0547 5.5118 1.4507 3.6765 2.2604 1.6907 5.9951 42.1466 47.8512 31.5739 68.7291 30.4358 42.8170 44.0341 45.3103 31.3712 29.1207 19.7151 29.8157 21.6809 25.5427 38.2459</array>
  <array dataType="xsd:double" dictRef="cc:ramanActive" units="nonSI:Angstrom4.amu-1" size="75">1.2770 0.3169 0.5642 0.0479 0.5398 0.1361 0.8430 1.4295 0.3576 5.6943 3.0581 3.4070 3.3046 4.3152 4.6178 4.1818 2.8875 8.6896 11.2047 10.4398 0.7662 4.0359 6.0810 1.6616 11.3035 6.2789 8.8934 4.9726 3.7949 5.3386 0.5376 6.0205 3.6573 4.7220 9.0354 1.1020 3.9057 0.8682 5.6547 2.0010 3.9301 7.3832 4.2815 3.5928 9.6747 4.5404 3.3224 6.1348 2.8649 10.9771 2.7883 10.8540 5.9620 18.6323 18.8441 17.5223 17.2660 8.5715 6.5571 30.8886 100.6255 128.2331 101.4061 109.3454 86.5096 72.2042 86.6013 40.1006 76.5658 90.2627 77.4121 110.9142 75.9111 114.1833 111.4964</array>
  <array dataType="xsd:double" dictRef="cc:depolarP" units="nonSI:amu" size="75">0.6896 0.7486 0.6763 0.6305 0.5397 0.5668 0.7341 0.6928 0.4352 0.2052 0.2711 0.1764 0.7373 0.6483 0.7004 0.2243 0.2976 0.4063 0.3877 0.5974 0.4057 0.7413 0.7352 0.3034 0.2341 0.7470 0.6726 0.6866 0.6134 0.5565 0.6630 0.3007 0.7384 0.4758 0.1255 0.7373 0.5857 0.7277 0.7462 0.2908 0.6957 0.6761 0.6066 0.7227 0.1397 0.5322 0.7190 0.7254 0.5078 0.4587 0.4470 0.1754 0.5244 0.7407 0.7257 0.6792 0.7457 0.6950 0.6827 0.1927 0.3849 0.0325 0.0240 0.0904 0.7495 0.6257 0.7234 0.6436 0.7077 0.1228 0.2973 0.4190 0.1412 0.3022 0.4548</array>
  <array dataType="xsd:double" dictRef="cc:depolarU" units="nonSI:amu" size="75">0.8163 0.8562 0.8069 0.7734 0.7011 0.7236 0.8466 0.8185 0.6065 0.3405 0.4265 0.2998 0.8488 0.7866 0.8238 0.3664 0.4586 0.5779 0.5588 0.7480 0.5772 0.8514 0.8474 0.4656 0.3793 0.8551 0.8043 0.8142 0.7604 0.7150 0.7974 0.4624 0.8495 0.6448 0.2231 0.8488 0.7388 0.8424 0.8547 0.4506 0.8206 0.8068 0.7551 0.8391 0.2451 0.6947 0.8365 0.8408 0.6735 0.6289 0.6179 0.2985 0.6880 0.8511 0.8411 0.8090 0.8543 0.8200 0.8114 0.3231 0.5558 0.0630 0.0468 0.1658 0.8568 0.7697 0.8395 0.7832 0.8289 0.2188 0.4584 0.5906 0.2475 0.4641 0.6252</array>
</arrayList>
</table>
</property>
</propertyList>
</module> <!-- End of cc:frequencyAnalysis -->
<module dictRef="cc:thermochemistry">
<parameterList>
<parameter dictRef="cc:temperature">
  <scalar dataType="xsd:double" units="SI:K">298.150</scalar>
</parameter>
<parameter dictRef="cc:pressure">
  <scalar dataType="xsd:double" units="nonSI:atm">1.00000</scalar>
</parameter>
<parameter dictRef="cc:isotopes" cmlx:templateRef="mass">
<table tableType="columnBased" rows="27" columns="3">
<arrayList>
  <array dataType="xsd:integer" dictRef="cc:serial" units="SI:none" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
  <array dataType="xsd:integer" dictRef="g:elementType" units="SI:none" size="27">6 6 6 6 6 6 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
  <array dataType="xsd:double" dictRef="cc:atomicmass" units="nonSI:dalton" size="27">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
</arrayList>
</table>
</parameter>
</parameterList>
<module dictRef="cc:momentsofInertia">
<propertyList>
<property dictRef="cc:eigenvalues">
  <array dataType="xsd:double" units="nonSI:a.u." size="3">1104.84820 2235.95589 2837.88464</array>
</property>
<property dictRef="cc:eigenvectors">
  <matrix rows="3" columns="3" dataType="xsd:double">0.99968 0.02506 -0.00144 -0.02507 0.99965 -0.00833 0.00123 0.00836 0.99996</matrix>
</property>
</propertyList>
</module> <!-- End of cc:momentsofInertia -->
<propertyList>
<property dictRef="cc:RotSymNum">
  <scalar dataType="xsd:integer" units="SI:none">1</scalar>
</property>
<property dictRef="cc:rotationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="3">0.07839 0.03874 0.03052</array>
</property>
<property dictRef="cc:rotationalConstants">
  <array dataType="xsd:double" units="SI:GHz" size="3">1.63347 0.80715 0.63595</array>
</property>
<property dictRef="cc:vibrationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="75">182.00 198.70 222.01 283.22 320.21 357.84 380.28 477.07 520.82 644.66 654.09 739.41 800.86 877.20 930.10 1051.92 1087.00 1176.14 1248.45 1338.56 1361.06 1398.23 1416.41 1438.74 1459.20 1524.50 1563.48 1605.58 1607.74 1637.15 1653.61 1679.51 1690.79 1728.10 1735.70 1765.12 1774.88 1801.97 1839.79 1854.36 1877.54 1949.60 1983.34 1998.32 2018.46 2073.06 2127.64 2132.21 2192.23 2212.78 2245.06 2250.07 2260.55 2336.73 2352.72 2362.54 2365.11 2386.20 2403.66 2697.34 4537.33 4593.83 4603.58 4620.44 4661.56 4675.80 4684.89 4705.19 4715.84 4732.68 4772.81 4789.81 4807.16 4834.23 4857.33</array>
</property>
<property dictRef="cc:Energy_ZPVE">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.254681</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.264444</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnthalpy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.265388</scalar>
</property>
<property dictRef="cc:thermalCorrectionToGibbsEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.219903</scalar>
</property>
<property dictRef="cc:Energy_0K">
  <scalar dataType="xsd:double" units="nonSI:hartree">-479.388169</scalar>
</property>
<property dictRef="cc:Energy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-479.378406</scalar>
</property>
<property dictRef="cc:Enthalpy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-479.377462</scalar>
</property>
<property dictRef="cc:GibbsEnergy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-479.422948</scalar>
</property>
<property dictRef="cc:Entropy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree.K-1">1.525608D-04</scalar>
</property>
</propertyList>
</module> <!-- End of cc:thermochemistry -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
<module dictRef="cc:job" id="retrievium">
<module dictRef="cc:environment">
<parameterList>
<parameter dictRef="cc:program">
  <scalar dataType="xsd:string">MUNgauss</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
  <scalar dataType="xsd:string">RevisionA2.1</scalar>
</parameter>
<parameter dictRef="cc:Owner">
  <scalar dataType="xsd:string">retrievium</scalar>
</parameter>
</parameterList>
<propertyList>
<property dictRef="cc:runDate">
  <scalar dataType="xsd:runDate">27-Jul-2022</scalar>
</property>
</propertyList>
</module> <!-- End of cc:environment -->
<module id="initialization" dictRef="cc:initialization">
<parameterList>
<parameter dictRef="cc:title">
  <scalar dataType="xsd:string" cmlx:templateRef="title">GDB_13 Smiles: CC1C=C(C)C2C3C4CN4CC123</scalar>
</parameter>
<parameter dictRef="cc:method">
  <scalar dataType="xsd:string">RHF</scalar>
</parameter>
<parameter dictRef="cc:basisSetLabel">
  <scalar dataType="xsd:string">6-31G(d)</scalar>
</parameter>
<parameter dictRef="cc:polarization">
  <scalar dataType="xsd:string">(6D,10F)</scalar>
</parameter>
</parameterList>
<formula formalCharge="0" concise="C 11 H 15 N 1" />
</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
<molecule id="final" cmlx:templateRef="atom" orientation="input" spinMultiplicity="1" formalCharge="0">
<formula formalCharge="0" concise="C 11 H 15 N 1" />
<property dictRef="cc:PointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<atomArray>
  <atom id="a1" elementType="C" x3="0.5852729895" y3="-2.5166291307" z3="-0.8137786553" />
  <atom id="a2" elementType="C" x3="0.8830741791" y3="-1.4608424656" z3="0.2540795069" />
  <atom id="a3" elementType="C" x3="2.1559916300" y3="-0.6725215967" z3="0.0130953043" />
  <atom id="a4" elementType="C" x3="1.9888212994" y3="0.6380096588" z3="0.0999067366" />
  <atom id="a5" elementType="C" x3="3.0287876104" y3="1.7061045062" z3="-0.0639037612" />
  <atom id="a6" elementType="C" x3="0.5503093121" y3="0.9689086444" z3="0.3652186719" />
  <atom id="a7" elementType="C" x3="-0.3992839708" y3="0.6200237329" z3="-0.7466395002" />
  <atom id="a8" elementType="C" x3="-1.8072222322" y3="1.1085598825" z3="-0.5659759888" />
  <atom id="a9" elementType="C" x3="-2.8742337993" y3="0.1106563626" z3="-0.7348891621" />
  <atom id="a10" elementType="N" x3="-2.4135940680" y3="0.4628825754" z3="0.5915625858" />
  <atom id="a11" elementType="C" x3="-1.4521119522" y3="-0.4865965456" z3="1.1666358549" />
  <atom id="a12" elementType="C" x3="-0.1624727901" y3="-0.3552773005" z3="0.3711032889" />
  <atom id="a13" elementType="H" x3="1.3703475420" y3="-3.2665072858" z3="-0.8463506372" />
  <atom id="a14" elementType="H" x3="-0.3487627697" y3="-3.0304150754" z3="-0.6051738282" />
  <atom id="a15" elementType="H" x3="0.5114737424" y3="-2.0684399793" z3="-1.7990631195" />
  <atom id="a16" elementType="H" x3="0.9555766424" y3="-1.9727798238" z3="1.2150141278" />
  <atom id="a17" elementType="H" x3="3.0904879986" y3="-1.1567397602" z3="-0.2144429577" />
  <atom id="a18" elementType="H" x3="4.0067533810" y3="1.2814553894" z3="-0.2592675808" />
  <atom id="a19" elementType="H" x3="2.7738024490" y3="2.3718328414" z3="-0.8845272650" />
  <atom id="a20" elementType="H" x3="3.0987132915" y3="2.3178739777" z3="0.8320541211" />
  <atom id="a21" elementType="H" x3="0.2970403269" y3="1.7658987552" z3="1.0465373421" />
  <atom id="a22" elementType="H" x3="-0.0137929287" y3="0.4728098729" z3="-1.7411426233" />
  <atom id="a23" elementType="H" x3="-2.0183388750" y3="2.1574280278" z3="-0.6915356500" />
  <atom id="a24" elementType="H" x3="-3.8787552450" y3="0.4201326716" z3="-0.9651425332" />
  <atom id="a25" elementType="H" x3="-2.6006043057" y3="-0.8558218078" z3="-1.1275717310" />
  <atom id="a26" elementType="H" x3="-1.3074727631" y3="-0.2425652193" z3="2.2133984923" />
  <atom id="a27" elementType="H" x3="-1.8497136943" y3="-1.4964509081" z3="1.1199629612" />
</atomArray>
<bondArray>
  <bond atomRefs2="a1 a2" id="a1_a2" Z1Z2="CC" type="S" bondOrder="0.968946" bondLength="1.530912" />
  <bond atomRefs2="a1 a13" id="a1_a13" Z1Z2="CH" type="S" bondOrder="0.958848" bondLength="1.086149" />
  <bond atomRefs2="a1 a14" id="a1_a14" Z1Z2="CH" type="S" bondOrder="0.958958" bondLength="1.086239" />
  <bond atomRefs2="a1 a15" id="a1_a15" Z1Z2="CH" type="S" bondOrder="0.956380" bondLength="1.084945" />
  <bond atomRefs2="a3 a2" id="a3_a2" Z1Z2="CC" type="S" bondOrder="0.992908" bondLength="1.516523" />
  <bond atomRefs2="a2 a12" id="a2_a12" Z1Z2="CC" type="S" bondOrder="0.979259" bondLength="1.526151" />
  <bond atomRefs2="a2 a16" id="a2_a16" Z1Z2="CH" type="S" bondOrder="0.947024" bondLength="1.091207" />
  <bond atomRefs2="a3 a4" id="a3_a4" Z1Z2="CC" type="D" bondOrder="1.934228" bondLength="1.323999" />
  <bond atomRefs2="a3 a17" id="a3_a17" Z1Z2="CH" type="S" bondOrder="0.937469" bondLength="1.076812" />
  <bond atomRefs2="a4 a5" id="a4_a5" Z1Z2="CC" type="S" bondOrder="0.972279" bondLength="1.499730" />
  <bond atomRefs2="a4 a6" id="a4_a6" Z1Z2="CC" type="S" bondOrder="1.007332" bondLength="1.499734" />
  <bond atomRefs2="a5 a18" id="a5_a18" Z1Z2="CH" type="S" bondOrder="0.960406" bondLength="1.083933" />
  <bond atomRefs2="a5 a19" id="a5_a19" Z1Z2="CH" type="S" bondOrder="0.949939" bondLength="1.087030" />
  <bond atomRefs2="a5 a20" id="a5_a20" Z1Z2="CH" type="S" bondOrder="0.950312" bondLength="1.087149" />
  <bond atomRefs2="a6 a7" id="a6_a7" Z1Z2="CC" type="S" bondOrder="0.914773" bondLength="1.503222" />
  <bond atomRefs2="a6 a12" id="a6_a12" Z1Z2="CC" type="S" bondOrder="0.934579" bondLength="1.503849" />
  <bond atomRefs2="a6 a21" id="a6_a21" Z1Z2="CH" type="S" bondOrder="0.929208" bondLength="1.078672" />
  <bond atomRefs2="a7 a8" id="a7_a8" Z1Z2="CC" type="S" bondOrder="1.003856" bondLength="1.501199" />
  <bond atomRefs2="a7 a12" id="a7_a12" Z1Z2="CC" type="S" bondOrder="0.929438" bondLength="1.502212" />
  <bond atomRefs2="a7 a22" id="a7_a22" Z1Z2="CH" type="S" bondOrder="0.930586" bondLength="1.076713" />
  <bond atomRefs2="a8 a9" id="a8_a9" Z1Z2="CC" type="S" bondOrder="0.956907" bondLength="1.470665" />
  <bond atomRefs2="a10 a8" id="a10_a8" Z1Z2="NC" type="S" bondOrder="0.908023" bondLength="1.457560" />
  <bond atomRefs2="a8 a23" id="a8_a23" Z1Z2="CH" type="S" bondOrder="0.934595" bondLength="1.077246" />
  <bond atomRefs2="a10 a9" id="a10_a9" Z1Z2="NC" type="S" bondOrder="0.901535" bondLength="1.447662" />
  <bond atomRefs2="a9 a24" id="a9_a24" Z1Z2="CH" type="S" bondOrder="0.950442" bondLength="1.076037" />
  <bond atomRefs2="a9 a25" id="a9_a25" Z1Z2="CH" type="S" bondOrder="0.943551" bondLength="1.078496" />
  <bond atomRefs2="a10 a11" id="a10_a11" Z1Z2="NC" type="S" bondOrder="0.911525" bondLength="1.468560" />
  <bond atomRefs2="a11 a12" id="a11_a12" Z1Z2="CC" type="S" bondOrder="0.969878" bondLength="1.520949" />
  <bond atomRefs2="a11 a26" id="a11_a26" Z1Z2="CH" type="S" bondOrder="0.952213" bondLength="1.084520" />
  <bond atomRefs2="a11 a27" id="a11_a27" Z1Z2="CH" type="S" bondOrder="0.953916" bondLength="1.086311" />
</bondArray>
<nonBondedArray>
  <bond atomRefs2="a3 a1" id="a3_a1" Z1Z2="CC" type="U" bondOrder="-0.022946" bondLength="2.559611" />
  <bond atomRefs2="a1 a5" id="a1_a5" Z1Z2="CC" type="U" bondOrder="0.000525" bondLength="4.936047" />
  <bond atomRefs2="a1 a6" id="a1_a6" Z1Z2="CC" type="U" bondOrder="0.005645" bondLength="3.679705" />
  <bond atomRefs2="a1 a8" id="a1_a8" Z1Z2="CC" type="U" bondOrder="0.000092" bondLength="4.350567" />
  <bond atomRefs2="a1 a9" id="a1_a9" Z1Z2="CC" type="U" bondOrder="0.000221" bondLength="4.344772" />
  <bond atomRefs2="a10 a1" id="a10_a1" Z1Z2="NC" type="U" bondOrder="0.000037" bondLength="4.454849" />
  <bond atomRefs2="a1 a12" id="a1_a12" Z1Z2="CC" type="U" bondOrder="-0.022508" bondLength="2.575754" />
  <bond atomRefs2="a1 a16" id="a1_a16" Z1Z2="CH" type="U" bondOrder="-0.017211" bondLength="2.132814" />
  <bond atomRefs2="a1 a18" id="a1_a18" Z1Z2="CH" type="U" bondOrder="0.000010" bondLength="5.141931" />
  <bond atomRefs2="a1 a19" id="a1_a19" Z1Z2="CH" type="U" bondOrder="0.000340" bondLength="5.356466" />
  <bond atomRefs2="a1 a20" id="a1_a20" Z1Z2="CH" type="U" bondOrder="0.000066" bondLength="5.691974" />
  <bond atomRefs2="a1 a21" id="a1_a21" Z1Z2="CH" type="U" bondOrder="0.000627" bondLength="4.678023" />
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<property dictRef="cml:molmass">
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</property>
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<module dictRef="retrievium:molecularDescriptors">
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</atomTypeList>
</property>
<property dictRef="retrievium:atomTypeCount">
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  <atomType elementType="C" type="10" valence="4" count="2" />
  <atomType elementType="H" type="4" valence="1" count="15" />
  <atomType elementType="N" type="24" valence="3" count="1" />
</atomTypeList>
</property>
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    <nuclear_atomic id="a3" elementType="C" energy="49.199823" />
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    <nuclear_atomic id="a1" elementType="C" energy="42.618427" />
    <nuclear_atomic id="a5" elementType="C" energy="39.092507" />
    <nuclear_atomic id="a22" elementType="H" energy="8.752521" />
    <nuclear_atomic id="a21" elementType="H" energy="8.550353" />
    <nuclear_atomic id="a16" elementType="H" energy="8.252430" />
    <nuclear_atomic id="a27" elementType="H" energy="8.196543" />
    <nuclear_atomic id="a26" elementType="H" energy="8.027013" />
    <nuclear_atomic id="a25" elementType="H" energy="7.960332" />
    <nuclear_atomic id="a23" elementType="H" energy="7.755317" />
    <nuclear_atomic id="a15" elementType="H" energy="7.698266" />
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    <nuclear_atomic id="a14" elementType="H" energy="7.393030" />
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    <nuclear_atomic id="a13" elementType="H" energy="6.910509" />
    <nuclear_atomic id="a19" elementType="H" energy="6.863602" />
    <nuclear_atomic id="a20" elementType="H" energy="6.713221" />
    <nuclear_atomic id="a18" elementType="H" energy="6.614652" />
</energy_nuclear_atomicList>
</property>
<property dictRef="retrievium:Density_atomic">
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    <density_atomic id="a2" elementType="C" density="3.278642" />
    <density_atomic id="a9" elementType="C" density="3.277846" />
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    <density_atomic id="a22" elementType="H" density="0.424528" />
    <density_atomic id="a18" elementType="H" density="0.424486" />
    <density_atomic id="a17" elementType="H" density="0.423922" />
    <density_atomic id="a21" elementType="H" density="0.423489" />
    <density_atomic id="a20" elementType="H" density="0.422267" />
    <density_atomic id="a19" elementType="H" density="0.422098" />
</density_atomicList>
</property>
<property dictRef="retrievium:FunctionalGroups">
<functionalGroupList>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a12" elementType="C" type="40" valence="4" density="3.279707" />
  <bondedAtom id="a2" elementType="C" type="35" valence="4" bondType="-" Blength="2.884008" Border="0.979259" Ring="T" />
  <bondedAtom id="a6" elementType="C" type="35" valence="4" bondType="-" Blength="2.841862" Border="0.934579" Ring="T" />
  <bondedAtom id="a7" elementType="C" type="35" valence="4" bondType="-" Blength="2.838769" Border="0.929438" Ring="T" />
  <bondedAtom id="a11" elementType="C" type="29" valence="4" bondType="-" Blength="2.874177" Border="0.969878" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a8" elementType="C" type="39" valence="4" density="3.278682" />
  <bondedAtom id="a7" elementType="C" type="35" valence="4" bondType="-" Blength="2.836854" Border="1.003856" Ring="T" />
  <bondedAtom id="a9" elementType="C" type="29" valence="4" bondType="-" Blength="2.779155" Border="0.956907" Ring="T" />
  <bondedAtom id="a23" elementType="H" type="4" valence="1" bondType="-" Blength="2.035701" Border="0.934595" Ring="F" />
  <bondedAtom id="a10" elementType="N" type="24" valence="3" bondType="-" Blength="2.754389" Border="0.908023" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a2" elementType="C" type="35" valence="4" density="3.278642" />
  <bondedAtom id="a12" elementType="C" type="40" valence="4" bondType="-" Blength="2.884008" Border="0.979259" Ring="T" />
  <bondedAtom id="a3" elementType="C" type="19" valence="3" bondType="-" Blength="2.865813" Border="0.992908" Ring="T" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.893005" Border="0.968946" Ring="F" />
  <bondedAtom id="a16" elementType="H" type="4" valence="1" bondType="-" Blength="2.062081" Border="0.947024" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a6" elementType="C" type="35" valence="4" density="3.278850" />
  <bondedAtom id="a12" elementType="C" type="40" valence="4" bondType="-" Blength="2.841862" Border="0.934579" Ring="T" />
  <bondedAtom id="a7" elementType="C" type="35" valence="4" bondType="-" Blength="2.840678" Border="0.914773" Ring="T" />
  <bondedAtom id="a4" elementType="C" type="24" valence="3" bondType="-" Blength="2.834086" Border="1.007332" Ring="T" />
  <bondedAtom id="a21" elementType="H" type="4" valence="1" bondType="-" Blength="2.038395" Border="0.929208" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a7" elementType="C" type="35" valence="4" density="3.279146" />
  <bondedAtom id="a12" elementType="C" type="40" valence="4" bondType="-" Blength="2.838769" Border="0.929438" Ring="T" />
  <bondedAtom id="a8" elementType="C" type="39" valence="4" bondType="-" Blength="2.836854" Border="1.003856" Ring="T" />
  <bondedAtom id="a6" elementType="C" type="35" valence="4" bondType="-" Blength="2.840678" Border="0.914773" Ring="T" />
  <bondedAtom id="a22" elementType="H" type="4" valence="1" bondType="-" Blength="2.034693" Border="0.930586" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a9" elementType="C" type="29" valence="4" density="3.277846" />
  <bondedAtom id="a8" elementType="C" type="39" valence="4" bondType="-" Blength="2.779155" Border="0.956907" Ring="T" />
  <bondedAtom id="a24" elementType="H" type="4" valence="1" bondType="-" Blength="2.033415" Border="0.950442" Ring="F" />
  <bondedAtom id="a25" elementType="H" type="4" valence="1" bondType="-" Blength="2.038061" Border="0.943551" Ring="F" />
  <bondedAtom id="a10" elementType="N" type="24" valence="3" bondType="-" Blength="2.735685" Border="0.901535" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a11" elementType="C" type="29" valence="4" density="3.278795" />
  <bondedAtom id="a12" elementType="C" type="40" valence="4" bondType="-" Blength="2.874177" Border="0.969878" Ring="T" />
  <bondedAtom id="a26" elementType="H" type="4" valence="1" bondType="-" Blength="2.049446" Border="0.952213" Ring="F" />
  <bondedAtom id="a27" elementType="H" type="4" valence="1" bondType="-" Blength="2.052830" Border="0.953916" Ring="F" />
  <bondedAtom id="a10" elementType="N" type="24" valence="3" bondType="-" Blength="2.775176" Border="0.911525" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a4" elementType="C" type="24" valence="3" density="3.283079" />
  <bondedAtom id="a6" elementType="C" type="35" valence="4" bondType="-" Blength="2.834086" Border="1.007332" Ring="T" />
  <bondedAtom id="a3" elementType="C" type="19" valence="3" bondType="=" Blength="2.501996" Border="1.934228" Ring="T" />
  <bondedAtom id="a5" elementType="C" type="10" valence="4" bondType="-" Blength="2.834079" Border="0.972279" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a3" elementType="C" type="19" valence="3" density="3.283558" />
  <bondedAtom id="a2" elementType="C" type="35" valence="4" bondType="-" Blength="2.865813" Border="0.992908" Ring="T" />
  <bondedAtom id="a4" elementType="C" type="24" valence="3" bondType="=" Blength="2.501996" Border="1.934228" Ring="T" />
  <bondedAtom id="a17" elementType="H" type="4" valence="1" bondType="-" Blength="2.034880" Border="0.937469" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a1" elementType="C" type="10" valence="4" density="3.278692" />
  <bondedAtom id="a2" elementType="C" type="35" valence="4" bondType="-" Blength="2.893005" Border="0.968946" Ring="F" />
  <bondedAtom id="a13" elementType="H" type="4" valence="1" bondType="-" Blength="2.052525" Border="0.958848" Ring="F" />
  <bondedAtom id="a14" elementType="H" type="4" valence="1" bondType="-" Blength="2.052694" Border="0.958958" Ring="F" />
  <bondedAtom id="a15" elementType="H" type="4" valence="1" bondType="-" Blength="2.050248" Border="0.956380" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a5" elementType="C" type="10" valence="4" density="3.277777" />
  <bondedAtom id="a4" elementType="C" type="24" valence="3" bondType="-" Blength="2.834079" Border="0.972279" Ring="F" />
  <bondedAtom id="a18" elementType="H" type="4" valence="1" bondType="-" Blength="2.048337" Border="0.960406" Ring="F" />
  <bondedAtom id="a19" elementType="H" type="4" valence="1" bondType="-" Blength="2.054189" Border="0.949939" Ring="F" />
  <bondedAtom id="a20" elementType="H" type="4" valence="1" bondType="-" Blength="2.054413" Border="0.950312" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a13" elementType="H" type="4" valence="1" density="0.425285" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.052525" Border="0.958848" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a14" elementType="H" type="4" valence="1" density="0.425613" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.052694" Border="0.958958" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a15" elementType="H" type="4" valence="1" density="0.425410" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.050248" Border="0.956380" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a16" elementType="H" type="4" valence="1" density="0.428799" />
  <bondedAtom id="a2" elementType="C" type="35" valence="4" bondType="-" Blength="2.062081" Border="0.947024" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a17" elementType="H" type="4" valence="1" density="0.423922" />
  <bondedAtom id="a3" elementType="C" type="19" valence="3" bondType="-" Blength="2.034880" Border="0.937469" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a18" elementType="H" type="4" valence="1" density="0.424486" />
  <bondedAtom id="a5" elementType="C" type="10" valence="4" bondType="-" Blength="2.048337" Border="0.960406" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a19" elementType="H" type="4" valence="1" density="0.422098" />
  <bondedAtom id="a5" elementType="C" type="10" valence="4" bondType="-" Blength="2.054189" Border="0.949939" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a20" elementType="H" type="4" valence="1" density="0.422267" />
  <bondedAtom id="a5" elementType="C" type="10" valence="4" bondType="-" Blength="2.054413" Border="0.950312" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a21" elementType="H" type="4" valence="1" density="0.423489" />
  <bondedAtom id="a6" elementType="C" type="35" valence="4" bondType="-" Blength="2.038395" Border="0.929208" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a22" elementType="H" type="4" valence="1" density="0.424528" />
  <bondedAtom id="a7" elementType="C" type="35" valence="4" bondType="-" Blength="2.034693" Border="0.930586" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a23" elementType="H" type="4" valence="1" density="0.430651" />
  <bondedAtom id="a8" elementType="C" type="39" valence="4" bondType="-" Blength="2.035701" Border="0.934595" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a24" elementType="H" type="4" valence="1" density="0.429755" />
  <bondedAtom id="a9" elementType="C" type="29" valence="4" bondType="-" Blength="2.033415" Border="0.950442" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a25" elementType="H" type="4" valence="1" density="0.428839" />
  <bondedAtom id="a9" elementType="C" type="29" valence="4" bondType="-" Blength="2.038061" Border="0.943551" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a26" elementType="H" type="4" valence="1" density="0.432997" />
  <bondedAtom id="a11" elementType="C" type="29" valence="4" bondType="-" Blength="2.049446" Border="0.952213" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a27" elementType="H" type="4" valence="1" density="0.432335" />
  <bondedAtom id="a11" elementType="C" type="29" valence="4" bondType="-" Blength="2.052830" Border="0.953916" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a10" elementType="N" type="24" valence="3" density="3.909768" />
  <bondedAtom id="a8" elementType="C" type="39" valence="4" bondType="-" Blength="2.754389" Border="0.908023" Ring="T" />
  <bondedAtom id="a9" elementType="C" type="29" valence="4" bondType="-" Blength="2.735685" Border="0.901535" Ring="T" />
  <bondedAtom id="a11" elementType="C" type="29" valence="4" bondType="-" Blength="2.775176" Border="0.911525" Ring="T" />
</functionalGroup>
</functionalGroupList>
</property>
<property dictRef="retrievium:Shape">
<table tableType="columnBased" rows="3" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="retrievium:Shape" delimiter="|" size="3">|X|Y|Z|</array>
  <array dataType="xsd:double" dictRef="retrievium:Shape" units="nonSI:bohr" size="3">34.432632 23.945761 14.700036</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:Size">
  <scalar dataType="xsd:double" units="nonSI:bohr">22.970604</scalar>
</property>
<property dictRef="retrievium:NumberOfRingAtoms">
  <scalar dataType="xsd:double" units="nonSI:none">10</scalar>
</property>
<property dictRef="retrievium:RingAtoms">
<table tableType="columnBased" rows="2" columns="2">
<arrayList>
  <array dataType="xsd:integer" dictRef="retrievium:RingAtomsList" size="2">6 7</array>
  <array dataType="xsd:string" dictRef="retrievium:RingAtomsCount" size="2">9 1</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:CoulombMatrixNuclear">
<matrix rows="27" columns="27" matrixType="squareSymmetricLT" dataType="xsd:double" units="nonSI:hartree" delimiter="|">
|36.858105|
|12.443810|36.858105|
|7.442685|12.561881|36.858105|
|5.333811|8.013402|14.388512|36.858105|
|3.859441|4.962862|7.515330|12.702539|36.858105|
|5.177149|7.759990|8.200637|12.702509|7.267931|36.858105|
|5.793508|7.212802|6.430180|7.518579|5.204677|12.673031|36.858105|
|4.378827|5.000804|4.345978|4.906575|3.888957|7.504233|12.690114|36.858105|
|4.384668|4.545474|3.702349|3.839033|3.096852|5.151701|7.539182|12.953579|36.858105|
|4.276325|4.971663|4.015737|4.297165|3.389192|6.317912|7.860977|13.070048|13.159408|53.358707|
|5.455447|7.082460|5.023071|5.047867|3.707631|7.321410|7.781386|7.998595|7.780568|17.656541|36.858105|
|7.396039|12.482630|8.047316|7.987576|4.981846|12.667750|12.681554|7.961094|6.424087|10.780167|12.525325|36.858105|
|17.539377|8.779064|6.699975|4.686591|3.594443|4.251395|4.459765|3.518403|3.511382|4.711051|4.287073|5.430348|0.500000|
|17.537931|8.769302|5.450599|4.323074|3.260626|4.522419|5.214242|4.340885|4.724196|6.128933|5.789426|6.675440|0.302055|0.500000|
|17.558847|8.766182|6.762028|5.260708|3.921888|5.107669|6.292736|4.621731|4.574354|5.702110|4.893848|6.694137|0.301493|0.301001|0.500000|
|8.932039|17.458088|8.905279|6.305695|4.317603|6.167813|5.408557|4.228239|3.988764|6.168063|6.731942|8.903083|0.214346|0.213681|0.173608|0.500000|
|6.540152|8.366488|17.691462|8.947085|6.643635|5.665418|4.820390|3.522855|3.112780|4.475445|3.972997|5.601367|0.189363|0.134447|0.167395|0.196300|0.500000|
|3.704908|4.548575|7.042413|8.867764|17.575237|5.402397|4.250434|3.270661|2.723012|3.972070|3.222017|4.211769|0.100042|0.086205|0.104162|0.112634|0.203134|0.500000|
|3.556521|4.307365|5.891570|8.890554|17.525163|6.544250|5.252141|3.999929|3.130357|4.532219|3.464494|4.536390|0.091072|0.084722|0.104444|0.102623|0.146767|0.300551|0.500000|
|3.346885|4.311651|5.878548|8.892107|17.523254|6.521960|4.539544|3.633748|2.905047|4.454486|3.556813|4.491023|0.087008|0.081120|0.092319|0.109984|0.145827|0.301054|0.302751|0.500000|
|4.072315|5.646377|5.887605|8.493836|6.459019|17.660956|8.508213|6.974740|4.767024|8.524526|6.674002|8.380982|0.096517|0.103482|0.110713|0.139258|0.124953|0.133545|0.165445|0.184796|0.500000|
|5.977922|6.524909|6.316146|6.990216|5.167386|8.518667|17.693084|8.518241|6.238211|7.747748|5.631281|8.378821|0.129496|0.143098|0.203874|0.133725|0.138384|0.121355|0.152060|0.119185|0.171329|0.500000|
|3.559697|4.024744|3.741115|4.371338|3.730989|6.305702|8.529842|17.684330|8.585339|11.993625|5.806456|5.773604|0.082718|0.097087|0.104825|0.097367|0.086632|0.086697|0.110227|0.099070|0.181132|0.187588|0.500000|
|3.563775|3.619654|3.067499|3.192391|2.689292|4.090700|5.455356|8.584637|17.704207|12.126933|5.678405|4.733460|0.082484|0.106917|0.103457|0.090954|0.073653|0.066448|0.076323|0.071022|0.109640|0.134226|0.206700|0.500000|
|5.282292|5.018295|3.891893|3.825327|3.035559|4.840938|7.114971|8.691974|17.663847|11.923267|7.349527|6.557001|0.113706|0.166737|0.155329|0.120200|0.091684|0.075613|0.084347|0.077690|0.118338|0.178049|0.170713|0.291829|0.500000|
|4.500524|5.987955|4.617439|4.746630|3.613984|6.598668|5.927055|6.085355|5.674205|12.430171|17.565725|8.770711|0.104431|0.129742|0.110965|0.175307|0.103636|0.087378|0.091994|0.100223|0.187445|0.125343|0.138002|0.127768|0.145594|0.500000|
|5.821347|6.644926|4.496506|4.224999|3.199253|5.408255|6.004055|6.138811|7.163158|12.311015|17.536767|8.778092|0.126976|0.192181|0.139339|0.185870|0.103183|0.079852|0.083298|0.084607|0.135478|0.134696|0.129644|0.151890|0.215575|0.302419|0.500000|
</matrix>
</property>
</propertyList>
</module> <!-- End of retrievium:molecularDescriptors -->
<module dictRef="retrievium:energyComponents">
<propertyList>
<property dictRef="retrievium:Energy_Kinetic">
  <scalar dataType="xsd:double" units="nonSI:hartree">479.391925</scalar>
</property>
<property dictRef="retrievium:Energy_Vne">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2563.088115</scalar>
</property>
<property dictRef="retrievium:Energy_Coulomb">
  <scalar dataType="xsd:double" units="nonSI:hartree">950.382736</scalar>
</property>
<property dictRef="retrievium:Energy_Exchange">
  <scalar dataType="xsd:double" units="nonSI:hartree">-69.245588</scalar>
</property>
<property dictRef="retrievium:Energy_Electronic">
  <scalar dataType="xsd:double" units="nonSI:hartree">-1202.559043</scalar>
</property>
<property dictRef="retrievium:Energy_NucRep">
  <scalar dataType="xsd:double" units="nonSI:hartree">722.916191</scalar>
</property>
<property dictRef="retrievium:Energy_Total">
  <scalar dataType="xsd:double" units="nonSI:hartree">-479.642852</scalar>
</property>
<property dictRef="retrievium:Virial">
  <scalar dataType="xsd:double" units="nonSI:hartree">2.000523</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:energyComponents -->
<module dictRef="retrievium:Determinants">
<propertyList>
<property dictRef="retrievium:DET_MGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">4088FFFFFFFFFFFA</scalar>
</property>
<property dictRef="retrievium:DET_MGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">418CF4F82FFFFFF7</scalar>
</property>
<property dictRef="retrievium:DET_MG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">41250F4022E8BA28</scalar>
</property>
<property dictRef="retrievium:DET_RGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">4102EAB7FFFFFFFF</scalar>
</property>
<property dictRef="retrievium:DET_RGvalvar">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">4026000000000000</scalar>
</property>
<property dictRef="retrievium:DET_RGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">4187A7E378000000</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:Determinants -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
</module> <!-- End of cc:jobList -->
</module>