<?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">2022-07-28T23:17:47Z</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">23-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: CC12CC1C1CCC(C)(C)N1C2</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="3.032620" y3="-1.369190" z3="0.306558" />
  <atom id="a2" elementType="C" x3="1.913900" y3="-0.410492" z3="-0.106083" />
  <atom id="a3" elementType="C" x3="2.270090" y3="0.948173" z3="-0.715005" />
  <atom id="a4" elementType="C" x3="1.629310" y3="0.888977" z3="0.672091" />
  <atom id="a5" elementType="C" x3="0.097084" y3="0.973316" z3="0.783347" />
  <atom id="a6" elementType="C" x3="-0.459914" y3="1.721220" z3="-0.449303" />
  <atom id="a7" elementType="C" x3="-1.838990" y3="1.060550" z3="-0.670882" />
  <atom id="a8" elementType="C" x3="-1.745660" y3="-0.310083" z3="0.022718" />
  <atom id="a9" elementType="C" x3="-2.785850" y3="-0.398559" z3="1.141230" />
  <atom id="a10" elementType="C" x3="-1.982860" y3="-1.425870" z3="-0.996912" />
  <atom id="a11" elementType="N" x3="-0.387068" y3="-0.426124" z3="0.590555" />
  <atom id="a12" elementType="C" x3="0.541120" y3="-1.021110" z3="-0.454630" />
  <atom id="a13" elementType="H" x3="3.072180" y3="-1.434870" z3="1.393860" />
  <atom id="a14" elementType="H" x3="2.836650" y3="-2.357110" z3="-0.110227" />
  <atom id="a15" elementType="H" x3="3.986010" y3="-0.998572" z3="-0.069984" />
  <atom id="a16" elementType="H" x3="3.326020" y3="1.212940" z3="-0.769812" />
  <atom id="a17" elementType="H" x3="1.652920" y3="1.306970" z3="-1.538700" />
  <atom id="a18" elementType="H" x3="2.218880" y3="1.169750" z3="1.544830" />
  <atom id="a19" elementType="H" x3="-0.229684" y3="1.415900" z3="1.724330" />
  <atom id="a20" elementType="H" x3="-0.572473" y3="2.784160" z3="-0.235823" />
  <atom id="a21" elementType="H" x3="0.183705" y3="1.567840" z3="-1.315520" />
  <atom id="a22" elementType="H" x3="-2.624500" y3="1.662710" z3="-0.214285" />
  <atom id="a23" elementType="H" x3="-2.030340" y3="0.932938" z3="-1.736340" />
  <atom id="a24" elementType="H" x3="-3.785060" y3="-0.301450" z3="0.716668" />
  <atom id="a25" elementType="H" x3="-2.696990" y3="-1.361210" z3="1.644720" />
  <atom id="a26" elementType="H" x3="-2.616550" y3="0.403954" z3="1.859150" />
  <atom id="a27" elementType="H" x3="-1.318020" y3="-1.286450" z3="-1.849350" />
  <atom id="a28" elementType="H" x3="-1.780940" y3="-2.391200" z3="-0.532721" />
  <atom id="a29" elementType="H" x3="-3.018620" y3="-1.394880" z3="-1.335070" />
  <atom id="a30" elementType="H" x3="0.221051" y3="-0.728645" z3="-1.454690" />
  <atom id="a31" elementType="H" x3="0.562719" y3="-2.107320" z3="-0.366447" />
</atomArray>
<formula formalCharge="0" concise="C 11 H 19 N 1" />
<elementList>
  <elementType id="C" count="11" />
  <elementType id="H" count="19" />
  <elementType id="N" count="1" />
</elementList>
<propertyList>
<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
  <scalar dataType="xsd:string">CC12CC1C1CCC(C)(C)N1C2</scalar>
</property>
<property dictRef="cc:frameWorkGroup">
  <scalar dataType="xsd:string">C1[X(C11H19N)]</scalar>
</property>
<property dictRef="cc:degreeOfFreedom">
  <scalar dataType="xsd:integer">87</scalar>
</property>
<property dictRef="cc:pointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<property dictRef="cc:basiscount">
  <scalar dataType="xsd:integer">218</scalar>
</property>
</propertyList>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">CC12CC1C1CCC(C)(C)N1C2</scalar>
</property>
<property dictRef="retrievium:initialCanonicalSMILES">
  <scalar dataType="xsd:string">CC1(C)CCC2N1CC1(C2C1)C</scalar>
</property>
<property dictRef="retrievium:initialIsomericSMILES">
  <scalar dataType="xsd:string">CC1(C)CCC2C3CC3(C)CN12</scalar>
</property>
<property dictRef="retrievium:initialStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=ZDPQVLBGRGZGEO-UHFFFAOYSA-N</scalar>
</property>
<property dictRef="retrievium:initialStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3</scalar>
</property>
<property dictRef="retrievium:initialInChI">
  <scalar dataType="xsd:string">InChI=1/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3</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>
  <atom id="a1" elementType="C" x3="3.1686070445" y3="-1.2175406672" z3="0.6367816492" />
  <atom id="a2" elementType="C" x3="1.9031782892" y3="-0.5792542513" z3="0.1144963387" />
  <atom id="a3" elementType="C" x3="1.9060649808" y3="0.1685227725" z3="-1.1826063515" />
  <atom id="a4" elementType="C" x3="1.6700273126" y3="0.9046440652" z3="0.1020428234" />
  <atom id="a5" elementType="C" x3="0.2332367318" y3="1.1531997994" z3="0.5234299224" />
  <atom id="a6" elementType="C" x3="-0.6822601153" y3="2.0231814045" z3="-0.3399744842" />
  <atom id="a7" elementType="C" x3="-2.043327326" y3="1.3430651397" z3="-0.1537006121" />
  <atom id="a8" elementType="C" x3="-1.7222552482" y3="-0.1684408353" z3="-0.1174564312" />
  <atom id="a9" elementType="C" x3="-2.7124880523" y3="-0.9383488894" z3="0.7636133602" />
  <atom id="a10" elementType="C" x3="-1.7646641686" y3="-0.7537517342" z3="-1.5410904423" />
  <atom id="a11" elementType="N" x3="-0.396700465" y3="-0.1588566694" z3="0.4937511187" />
  <atom id="a12" elementType="C" x3="0.5691693879" y3="-1.2333354975" z3="0.4767461603" />
  <atom id="a13" elementType="H" x3="3.1445834403" y3="-1.3042044506" z3="1.7195680971" />
  <atom id="a14" elementType="H" x3="3.3021591616" y3="-2.2151357262" z3="0.2259012432" />
  <atom id="a15" elementType="H" x3="4.0424732854" y3="-0.6327318989" z3="0.368631759" />
  <atom id="a16" elementType="H" x3="2.8580041032" y3="0.3178831289" z3="-1.663281579" />
  <atom id="a17" elementType="H" x3="1.0902005254" y3="0.0313730324" z3="-1.8695484294" />
  <atom id="a18" elementType="H" x3="2.4298726448" y3="1.5824541437" z3="0.4526141397" />
  <atom id="a19" elementType="H" x3="0.2499827503" y3="1.5515415682" z3="1.539857616" />
  <atom id="a20" elementType="H" x3="-0.6874878489" y3="3.0639441777" z3="-0.0347966132" />
  <atom id="a21" elementType="H" x3="-0.3714373402" y3="1.9863894942" z3="-1.3788600565" />
  <atom id="a22" elementType="H" x3="-2.4730942257" y3="1.6453251491" z3="0.7970737597" />
  <atom id="a23" elementType="H" x3="-2.7598061077" y3="1.5918163699" z3="-0.9291960972" />
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  <atom id="a25" elementType="H" x3="-2.4557476807" y3="-1.9935327775" z3="0.803357445" />
  <atom id="a26" elementType="H" x3="-2.6940742374" y3="-0.5517471228" z3="1.776250372" />
  <atom id="a27" elementType="H" x3="-1.1393787089" y3="-0.1937326461" z3="-2.227202232" />
  <atom id="a28" elementType="H" x3="-1.4410439192" y3="-1.7888565755" z3="-1.5625147159" />
  <atom id="a29" elementType="H" x3="-2.7807117045" y3="-0.7267995633" z3="-1.92329684" />
  <atom id="a30" elementType="H" x3="0.2960097053" y3="-2.0134418748" z3="-0.2271786104" />
  <atom id="a31" elementType="H" x3="0.6581940075" y3="-1.7077738428" z3="1.4546833888" />
</atomArray>
<formula formalCharge="0" concise="C 11 H 19 N 1" />
<elementList>
  <elementType id="C" count="11" />
  <elementType id="H" count="19" />
  <elementType id="N" count="1" />
</elementList>
<propertyList>
<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
  <scalar dataType="xsd:string">CC12CC1C1CCC(C)(C)N1C2</scalar>
</property>
<property dictRef="cc:frameWorkGroup">
  <scalar dataType="xsd:string">C01[X(C11H19N1)]</scalar>
</property>
<property dictRef="cc:degreeOfFreedom">
  <scalar dataType="xsd:integer">87</scalar>
</property>
<property dictRef="cc:pointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<property dictRef="cc:basiscount">
  <scalar dataType="xsd:integer">218</scalar>
</property>
</propertyList>
<bondArray>
  <bond atomRefs2="a1 a2" id="a1_a2" Z1Z2="CC" type="S" bondOrder="0.984151" bondLength="1.510464" />
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</bondArray>
<nonBondedArray>
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  <bond atomRefs2="a1 a5" id="a1_a5" Z1Z2="CC" type="U" bondOrder="0.002361" bondLength="3.774872" />
  <bond atomRefs2="a1 a6" id="a1_a6" Z1Z2="CC" type="U" bondOrder="0.000475" bondLength="5.126940" />
  <bond atomRefs2="a1 a7" id="a1_a7" Z1Z2="CC" type="U" bondOrder="0.000120" bondLength="5.860531" />
  <bond atomRefs2="a1 a8" id="a1_a8" Z1Z2="CC" type="U" bondOrder="0.000497" bondLength="5.058658" />
  <bond atomRefs2="a1 a9" id="a1_a9" Z1Z2="CC" type="U" bondOrder="0.000063" bondLength="5.889084" />
  <bond atomRefs2="a1 a10" id="a1_a10" Z1Z2="CC" type="U" bondOrder="0.000019" bondLength="5.412522" />
  <bond atomRefs2="a11 a1" id="a11_a1" Z1Z2="NC" type="U" bondOrder="0.003129" bondLength="3.721920" />
  <bond atomRefs2="a1 a12" id="a1_a12" Z1Z2="CC" type="U" bondOrder="-0.011223" bondLength="2.604407" />
  <bond atomRefs2="a1 a17" id="a1_a17" Z1Z2="CH" type="U" bondOrder="0.001683" bondLength="3.487298" />
  <bond atomRefs2="a1 a19" id="a1_a19" Z1Z2="CH" type="U" bondOrder="0.000009" bondLength="4.123315" />
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  <bond atomRefs2="a2 a5" id="a2_a5" Z1Z2="CC" type="U" bondOrder="-0.010083" bondLength="2.440764" />
  <bond atomRefs2="a2 a6" id="a2_a6" Z1Z2="CC" type="U" bondOrder="0.005597" bondLength="3.696445" />
  <bond atomRefs2="a2 a7" id="a2_a7" Z1Z2="CC" type="U" bondOrder="0.001456" bondLength="4.397971" />
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  <bond atomRefs2="a24 a27" id="a24_a27" Z1Z2="HH" type="U" bondOrder="0.000156" bondLength="3.732993" />
  <bond atomRefs2="a24 a28" id="a24_a28" Z1Z2="HH" type="U" bondOrder="0.000034" bondLength="3.140240" />
  <bond atomRefs2="a24 a30" id="a24_a30" Z1Z2="HH" type="U" bondOrder="-0.000027" bondLength="4.228618" />
  <bond atomRefs2="a24 a31" id="a24_a31" Z1Z2="HH" type="U" bondOrder="0.000109" bondLength="4.593465" />
  <bond atomRefs2="a25 a26" id="a25_a26" Z1Z2="HH" type="U" bondOrder="-0.010839" bondLength="1.755581" />
  <bond atomRefs2="a25 a27" id="a25_a27" Z1Z2="HH" type="U" bondOrder="0.000119" bondLength="3.762499" />
  <bond atomRefs2="a25 a29" id="a25_a29" Z1Z2="HH" type="U" bondOrder="0.000036" bondLength="3.024047" />
  <bond atomRefs2="a25 a30" id="a25_a30" Z1Z2="HH" type="U" bondOrder="0.000257" bondLength="2.938464" />
  <bond atomRefs2="a25 a31" id="a25_a31" Z1Z2="HH" type="U" bondOrder="-0.000001" bondLength="3.194138" />
  <bond atomRefs2="a26 a27" id="a26_a27" Z1Z2="HH" type="U" bondOrder="0.001269" bondLength="4.309627" />
  <bond atomRefs2="a26 a28" id="a26_a28" Z1Z2="HH" type="U" bondOrder="0.000112" bondLength="3.774636" />
  <bond atomRefs2="a26 a29" id="a26_a29" Z1Z2="HH" type="U" bondOrder="0.000130" bondLength="3.704700" />
  <bond atomRefs2="a26 a30" id="a26_a30" Z1Z2="HH" type="U" bondOrder="0.000053" bondLength="3.884698" />
  <bond atomRefs2="a26 a31" id="a26_a31" Z1Z2="HH" type="U" bondOrder="0.000047" bondLength="3.560548" />
  <bond atomRefs2="a27 a28" id="a27_a28" Z1Z2="HH" type="U" bondOrder="-0.011077" bondLength="1.754204" />
  <bond atomRefs2="a27 a29" id="a27_a29" Z1Z2="HH" type="U" bondOrder="-0.011086" bondLength="1.752282" />
  <bond atomRefs2="a27 a30" id="a27_a30" Z1Z2="HH" type="U" bondOrder="0.000003" bondLength="3.061336" />
  <bond atomRefs2="a27 a31" id="a27_a31" Z1Z2="HH" type="U" bondOrder="-0.000001" bondLength="4.368051" />
  <bond atomRefs2="a28 a29" id="a28_a29" Z1Z2="HH" type="U" bondOrder="-0.011296" bondLength="1.747237" />
  <bond atomRefs2="a28 a31" id="a28_a31" Z1Z2="HH" type="U" bondOrder="-0.000011" bondLength="3.676528" />
  <bond atomRefs2="a29 a30" id="a29_a30" Z1Z2="HH" type="U" bondOrder="0.000141" bondLength="3.741454" />
  <bond atomRefs2="a29 a31" id="a29_a31" Z1Z2="HH" type="U" bondOrder="0.000035" bondLength="4.919261" />
  <bond atomRefs2="a30 a31" id="a30_a31" Z1Z2="HH" type="U" bondOrder="-0.014639" bondLength="1.747361" />
</nonBondedArray>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">CC12CC1C1CCC(C)(C)N1C2</scalar>
</property>
<property dictRef="retrievium:finalCanonicalSMILES">
  <scalar dataType="xsd:string">CC1(C)CC[C@H]2[N@@]1C[C@@]1([C@H]2C1)C</scalar>
</property>
<property dictRef="retrievium:finalIsomericSMILES">
  <scalar dataType="xsd:string">CC1(C)CC[C@@H]2[C@@H]3C[C@]3(C)CN12</scalar>
</property>
<property dictRef="retrievium:finalStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=ZDPQVLBGRGZGEO-IQJOONFLSA-N</scalar>
</property>
<property dictRef="retrievium:finalStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3/t8-,9+,11+/m0/s1</scalar>
</property>
<property dictRef="retrievium:finalInChI">
  <scalar dataType="xsd:string">InChI=1/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3/t8-,9+,11+/m0/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">4.817690507034D+02</scalar>
</property>
<property dictRef="cc:VneEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2.693434261696D+03</scalar>
</property>
<property dictRef="cc:nucRepulsion">
  <scalar dataType="xsd:double" units="nonSI:hartree">785.4102817145</scalar>
</property>
<property dictRef="cc:HF">
  <scalar dataType="xsd:double" units="nonSI:hartree">-482.0239328</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">2056.8027</scalar>
</property>
</propertyList>
<module dictRef="cc:orbitals">
<propertyList>
<property dictRef="cc:numoccOrb">
  <scalar dataType="xsd:integer" units="SI:none">46</scalar>
</property>
<property dictRef="cc:numVirtOrb">
  <scalar dataType="xsd:integer" units="SI:none">172</scalar>
</property>
<property dictRef="cc:numOrbitals">
  <scalar dataType="xsd:integer" units="SI:none">218</scalar>
</property>
<table tableType="columnBased" rows="218" columns="3">
<arrayList>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:occSymmmetry" size="46">|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:occEigenvalues" units="nonSI:hartree" size="46">-15.52269 -11.25524 -11.24273 -11.23963 -11.22655 -11.21639 -11.21276 -11.21260 -11.21130 -11.20950 -11.20376 -11.19923 -1.25058 -1.14651 -1.05172 -1.03614 -0.97264 -0.92930 -0.91822 -0.89079 -0.83229 -0.75959 -0.74005 -0.72386 -0.67875 -0.63507 -0.62809 -0.60234 -0.59492 -0.57555 -0.56881 -0.56069 -0.55121 -0.53271 -0.52895 -0.52091 -0.51657 -0.49841 -0.49028 -0.47156 -0.46218 -0.44977 -0.44059 -0.39555 -0.37987 -0.31477</array>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:virtSymmmetry" size="172">|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|A|A|A|A|A|A|</array>
  <array dataType="xsd:double" dictRef="cc:virtEigenvalues" units="nonSI:hartree" size="172">0.22122 0.24669 0.25720 0.26087 0.26976 0.28910 0.29211 0.29584 0.30494 0.31091 0.31765 0.33095 0.34239 0.34515 0.34888 0.35422 0.36356 0.36977 0.37839 0.38114 0.39399 0.40361 0.41435 0.41692 0.42766 0.44274 0.45257 0.47848 0.49308 0.50523 0.53827 0.54810 0.56758 0.69638 0.70232 0.71963 0.73354 0.74391 0.75715 0.76373 0.80343 0.81100 0.83522 0.85215 0.86417 0.87370 0.89168 0.90475 0.92251 0.93239 0.95113 0.96463 0.97274 0.98565 1.00444 1.01960 1.03702 1.04448 1.04857 1.07105 1.07814 1.09954 1.12480 1.13377 1.13634 1.15471 1.16487 1.17090 1.17524 1.18697 1.19236 1.20020 1.20521 1.20884 1.21402 1.22328 1.22731 1.24324 1.25239 1.26460 1.26757 1.28487 1.29029 1.30568 1.33218 1.35877 1.41496 1.43059 1.52205 1.54395 1.55314 1.59025 1.63847 1.66077 1.68540 1.71197 1.76298 1.79237 1.85392 1.90079 1.95648 1.98175 1.99053 2.01154 2.06668 2.08370 2.11587 2.12343 2.14384 2.16106 2.17243 2.18018 2.18968 2.24569 2.25433 2.26859 2.27649 2.31745 2.32814 2.33952 2.37499 2.39180 2.40298 2.40822 2.41828 2.47185 2.48708 2.50331 2.51773 2.52474 2.55817 2.56568 2.61517 2.62685 2.64809 2.65247 2.67508 2.69183 2.70205 2.72387 2.78414 2.79766 2.80700 2.84020 2.85570 2.87813 2.91207 2.95889 2.97568 3.02883 3.07488 3.09138 3.11622 3.14644 3.17238 3.18960 3.19894 3.23023 3.33237 3.41193 4.50295 4.61578 4.63911 4.69042 4.75226 4.78539 4.80602 4.89749 4.98864 5.10732 5.17615 5.20138</array>
</arrayList>
</table>
<property dictRef="cc:HOMO-LUMO">
  <scalar dataType="xsd:double" units="nonSI:eV">14.58491</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">0.2375 0.2946 -0.4006</array>
</property>
<property dictRef="cc:dipoleMomentTotal">
  <scalar dataType="xsd:double" units="nonSI:debye">0.5510</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">-74.4196 -75.8599 -77.2304 -0.2402 0.7110 1.0564</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">1.4170 -0.0233 -1.3938 -0.2402 0.7110 1.0564</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">2.8693 -1.8378 1.8950 2.1681 4.3251 -1.2364 0.3460 2.4483 1.4959 -0.8376</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">-1771.2815 -680.4443 -391.6836 11.4586 1.9619 -4.7540 9.9670 -3.3562 -2.8977 -413.8772 -363.3843 -177.6740 0.1332 1.9840 -2.5468</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">
<propertyList>
<property dictRef="cc:numImaginaryFrequencies">
  <scalar dataType="xsd:integer" units="SI:none">0</scalar>
</property>
<property dictRef="cc:forceConstantMatrix">
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  <array delimiter="|" dataType="xsd:string" dictRef="cc:irrep" size="87">|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:frequency" units="SI:cm-1" size="87">82.0658 122.8093 197.4409 208.4330 220.5684 243.7514 270.4921 295.6750 327.6920 372.3954 385.9140 399.3355 404.3310 483.4452 521.5930 557.3216 604.9166 617.9273 682.6542 750.9028 808.9215 877.4217 941.0232 943.2769 978.5315 995.7944 1012.1092 1014.6496 1039.1540 1047.9444 1066.1831 1083.9546 1111.1392 1115.6900 1159.9565 1179.6669 1188.7298 1196.2341 1219.0501 1258.6133 1266.3111 1310.7254 1321.5083 1351.9613 1362.0305 1382.1404 1408.1508 1418.1184 1434.4925 1456.3058 1470.3477 1490.8510 1505.8833 1549.0087 1553.0404 1556.8415 1570.8883 1577.8588 1628.9858 1632.8350 1635.4033 1642.2939 1643.1346 1648.6688 1651.9846 1658.7325 1659.7882 1682.7557 3130.9944 3155.2569 3192.9321 3194.3114 3208.3575 3215.1192 3225.5714 3230.3154 3246.7051 3248.7413 3255.8294 3262.9660 3267.9718 3268.8276 3278.3813 3282.5744 3310.3683 3336.8934 3389.6735</array>
  <array dataType="xsd:double" dictRef="cc:redmass" units="nonSI:dalton" size="87">2.8611 2.8623 2.4053 2.4944 1.1660 1.5553 1.3455 1.4021 1.6352 2.2845 2.3176 2.2885 2.0893 2.7057 2.4355 3.3535 2.3307 3.3766 2.6663 3.5180 2.7252 2.3962 2.1764 2.3270 1.8538 1.7602 1.7007 1.6375 1.6822 1.7427 1.8861 1.3971 1.5654 1.5519 1.5906 1.4295 1.2942 1.6802 1.7907 1.9201 1.8720 2.7658 1.7395 1.7540 1.6688 1.7132 2.4235 2.5942 1.8436 1.3375 1.6040 1.5649 1.7582 1.3823 1.5181 1.4675 1.2612 1.5103 1.0609 1.0703 1.0475 1.0713 1.0937 1.1414 1.0756 1.2020 1.1561 1.0919 1.0848 1.0748 1.0373 1.0378 1.0451 1.0611 1.0660 1.0852 1.1026 1.1021 1.0984 1.1023 1.1060 1.1009 1.1022 1.1017 1.0583 1.0918 1.1145</array>
  <array dataType="xsd:double" dictRef="cc:forceconst" units="nonSI:mdyn.Angstrom-1" size="87">0.0114 0.0254 0.0552 0.0638 0.0334 0.0544 0.0580 0.0722 0.1035 0.1867 0.2034 0.2150 0.2012 0.3726 0.3904 0.6137 0.5025 0.7596 0.7321 1.1687 1.0506 1.0869 1.1355 1.2199 1.0459 1.0284 1.0264 0.9933 1.0703 1.1276 1.2632 0.9671 1.1387 1.1382 1.2610 1.1721 1.0775 1.4166 1.5679 1.7921 1.7686 2.7996 1.7898 1.8889 1.8241 1.9283 2.8313 3.0738 2.2352 1.6713 2.0431 2.0493 2.3490 1.9541 2.1574 2.0957 1.8336 2.2153 1.6586 1.6813 1.6506 1.7024 1.7398 1.8279 1.7294 1.9486 1.8765 1.8216 6.2654 6.3045 6.2307 6.2388 6.3383 6.4624 6.5345 6.6721 6.8481 6.8531 6.8601 6.9149 6.9592 6.9306 6.9798 6.9943 6.8327 7.1629 7.5450</array>
  <array dataType="xsd:double" dictRef="cc:irintensity" units="nonSI:km.mol-1" size="87">0.1092 0.5836 2.1241 1.2800 0.0188 0.0297 0.1037 0.6582 0.3361 0.1531 2.1683 1.0067 0.2733 4.2196 0.8596 1.3996 2.6952 0.2508 1.0310 1.7115 0.8202 0.1202 4.5337 6.5185 1.6524 3.1515 0.7719 3.5382 1.8629 2.4051 6.5484 1.7888 3.2668 1.9876 3.5059 3.7634 0.2700 9.3215 1.6977 0.9528 1.6262 30.1237 37.1053 12.5247 2.5475 2.1740 23.5803 47.5937 22.6632 3.0778 15.6761 2.2242 9.9267 4.3620 21.3204 19.8022 11.1887 0.7365 0.0820 0.4161 3.0264 1.9560 5.3452 2.4417 3.1391 1.7539 2.5881 3.0532 86.3584 96.7530 62.4702 32.7024 15.5597 34.1594 27.8965 36.1404 46.4936 30.9177 23.1253 34.7717 38.2482 96.6179 68.4522 46.0576 28.3147 28.4388 20.2853</array>
  <array dataType="xsd:double" dictRef="cc:ramanActive" units="nonSI:Angstrom4.amu-1" size="87">0.1036 0.0875 0.2891 0.3445 0.1360 0.1053 0.1293 0.4883 1.0404 0.8680 0.5386 0.1754 0.4989 0.7365 0.3375 6.2588 2.2520 8.5347 0.9366 3.9161 13.2905 9.4342 6.4751 10.3894 1.3350 10.1181 3.9282 6.8699 8.8521 3.5195 4.7726 3.1810 4.6786 2.1468 4.5407 3.2085 2.9228 6.9008 2.9868 3.7278 3.9269 2.2416 4.4687 7.7306 3.6677 4.7768 1.6957 1.3646 3.6369 0.9746 5.4964 1.2050 4.2529 3.3611 4.0548 2.7750 1.5103 5.0695 16.3819 16.5578 13.6291 16.3413 15.3050 4.4645 4.2836 6.9095 10.4925 11.6485 80.0063 82.5820 94.0392 73.9717 43.7313 108.9836 75.8367 95.4566 81.3037 37.2678 104.1027 62.9791 80.0044 58.3008 69.0345 56.7807 99.8795 129.1376 42.3153</array>
  <array dataType="xsd:double" dictRef="cc:depolarP" units="nonSI:amu" size="87">0.6047 0.3174 0.4055 0.4833 0.6301 0.6748 0.7363 0.1086 0.1679 0.7177 0.1088 0.6152 0.6994 0.4518 0.6993 0.3281 0.5047 0.1189 0.7181 0.6611 0.1331 0.2905 0.1042 0.7488 0.0783 0.7186 0.7156 0.7500 0.6486 0.5959 0.5938 0.5080 0.4989 0.4868 0.7443 0.3468 0.5636 0.7447 0.2465 0.6730 0.5714 0.7340 0.7228 0.7343 0.7231 0.7461 0.6548 0.5099 0.4916 0.2134 0.6510 0.7191 0.5897 0.5146 0.7208 0.7027 0.7298 0.3107 0.7467 0.7482 0.7470 0.7500 0.7411 0.7291 0.4650 0.6028 0.7291 0.7091 0.4131 0.2822 0.0216 0.0122 0.1754 0.1101 0.1327 0.1125 0.7500 0.6503 0.2418 0.7487 0.7476 0.7014 0.7317 0.7084 0.2336 0.2259 0.7447</array>
  <array dataType="xsd:double" dictRef="cc:depolarU" units="nonSI:amu" size="87">0.7537 0.4818 0.5771 0.6517 0.7731 0.8059 0.8481 0.1959 0.2875 0.8356 0.1963 0.7618 0.8231 0.6224 0.8231 0.4941 0.6708 0.2126 0.8359 0.7960 0.2349 0.4502 0.1888 0.8564 0.1452 0.8362 0.8342 0.8571 0.7868 0.7468 0.7451 0.6737 0.6657 0.6549 0.8534 0.5150 0.7209 0.8537 0.3955 0.8046 0.7273 0.8466 0.8391 0.8468 0.8393 0.8546 0.7914 0.6754 0.6591 0.3518 0.7886 0.8366 0.7419 0.6795 0.8378 0.8254 0.8438 0.4742 0.8550 0.8559 0.8552 0.8571 0.8513 0.8434 0.6348 0.7522 0.8434 0.8298 0.5847 0.4402 0.0422 0.0241 0.2984 0.1983 0.2343 0.2023 0.8571 0.7881 0.3894 0.8563 0.8556 0.8245 0.8451 0.8293 0.3788 0.3686 0.8537</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="31" columns="3">
<arrayList>
  <array dataType="xsd:integer" dictRef="cc:serial" units="SI:none" size="31">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 28 29 30 31</array>
  <array dataType="xsd:integer" dictRef="g:elementType" units="SI:none" size="31">6 6 6 6 6 6 6 6 6 6 7 6 1 1 1 1 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="31">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 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">1053.27690 2413.32001 2777.08419</array>
</property>
<property dictRef="cc:eigenvectors">
  <matrix rows="3" columns="3" dataType="xsd:double">0.99999 -0.00002 0.00375 0.00004 0.99999 -0.00412 -0.00375 0.00412 0.99998</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">0.08223 0.03589 0.03119</array>
</property>
<property dictRef="cc:rotationalConstants">
  <array dataType="xsd:double" units="SI:GHz" size="3">1.71345 0.74783 0.64987</array>
</property>
<property dictRef="cc:vibrationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="87">118.07 176.70 284.07 299.89 317.35 350.70 389.18 425.41 471.48 535.79 555.24 574.55 581.74 695.57 750.46 801.86 870.34 889.06 982.19 1080.38 1163.86 1262.41 1353.92 1357.17 1407.89 1432.73 1456.20 1459.85 1495.11 1507.76 1534.00 1559.57 1598.68 1605.23 1668.92 1697.28 1710.32 1721.11 1753.94 1810.86 1821.94 1885.84 1901.36 1945.17 1959.66 1988.59 2026.01 2040.36 2063.91 2095.30 2115.50 2145.00 2166.63 2228.68 2234.48 2239.95 2260.16 2270.19 2343.75 2349.29 2352.98 2362.89 2364.10 2372.07 2376.84 2386.55 2388.07 2421.11 4504.80 4539.71 4593.92 4595.90 4616.11 4625.84 4640.88 4647.70 4671.28 4674.21 4684.41 4694.68 4701.88 4703.11 4716.86 4722.89 4762.88 4801.05 4876.98</array>
</property>
<property dictRef="cc:Energy_ZPVE">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.303362</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.314277</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnthalpy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.315222</scalar>
</property>
<property dictRef="cc:thermalCorrectionToGibbsEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.267733</scalar>
</property>
<property dictRef="cc:Energy_0K">
  <scalar dataType="xsd:double" units="nonSI:hartree">-481.720571</scalar>
</property>
<property dictRef="cc:Energy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-481.709655</scalar>
</property>
<property dictRef="cc:Enthalpy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-481.708711</scalar>
</property>
<property dictRef="cc:GibbsEnergy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-481.756200</scalar>
</property>
<property dictRef="cc:Entropy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree.K-1">1.592789D-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">28-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: CC12CC1C1CCC(C)(C)N1C2</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 19 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 19 N 1" />
<property dictRef="cc:PointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<atomArray>
  <atom id="a1" elementType="C" x3="3.1686070445" y3="-1.2175406672" z3="0.6367816492" />
  <atom id="a2" elementType="C" x3="1.9031782892" y3="-0.5792542513" z3="0.1144963387" />
  <atom id="a3" elementType="C" x3="1.9060649808" y3="0.1685227725" z3="-1.1826063515" />
  <atom id="a4" elementType="C" x3="1.6700273126" y3="0.9046440652" z3="0.1020428234" />
  <atom id="a5" elementType="C" x3="0.2332367318" y3="1.1531997994" z3="0.5234299224" />
  <atom id="a6" elementType="C" x3="-0.6822601153" y3="2.0231814045" z3="-0.3399744842" />
  <atom id="a7" elementType="C" x3="-2.0433273260" y3="1.3430651397" z3="-0.1537006121" />
  <atom id="a8" elementType="C" x3="-1.7222552482" y3="-0.1684408353" z3="-0.1174564312" />
  <atom id="a9" elementType="C" x3="-2.7124880523" y3="-0.9383488894" z3="0.7636133602" />
  <atom id="a10" elementType="C" x3="-1.7646641686" y3="-0.7537517342" z3="-1.5410904423" />
  <atom id="a11" elementType="N" x3="-0.3967004650" y3="-0.1588566694" z3="0.4937511187" />
  <atom id="a12" elementType="C" x3="0.5691693879" y3="-1.2333354975" z3="0.4767461603" />
  <atom id="a13" elementType="H" x3="3.1445834403" y3="-1.3042044506" z3="1.7195680971" />
  <atom id="a14" elementType="H" x3="3.3021591616" y3="-2.2151357262" z3="0.2259012432" />
  <atom id="a15" elementType="H" x3="4.0424732854" y3="-0.6327318989" z3="0.3686317590" />
  <atom id="a16" elementType="H" x3="2.8580041032" y3="0.3178831289" z3="-1.6632815790" />
  <atom id="a17" elementType="H" x3="1.0902005254" y3="0.0313730324" z3="-1.8695484294" />
  <atom id="a18" elementType="H" x3="2.4298726448" y3="1.5824541437" z3="0.4526141397" />
  <atom id="a19" elementType="H" x3="0.2499827503" y3="1.5515415682" z3="1.5398576160" />
  <atom id="a20" elementType="H" x3="-0.6874878489" y3="3.0639441777" z3="-0.0347966132" />
  <atom id="a21" elementType="H" x3="-0.3714373402" y3="1.9863894942" z3="-1.3788600565" />
  <atom id="a22" elementType="H" x3="-2.4730942257" y3="1.6453251491" z3="0.7970737597" />
  <atom id="a23" elementType="H" x3="-2.7598061077" y3="1.5918163699" z3="-0.9291960972" />
  <atom id="a24" elementType="H" x3="-3.7265465222" y3="-0.8595922227" z3="0.3801777015" />
  <atom id="a25" elementType="H" x3="-2.4557476807" y3="-1.9935327775" z3="0.8033574450" />
  <atom id="a26" elementType="H" x3="-2.6940742374" y3="-0.5517471228" z3="1.7762503720" />
  <atom id="a27" elementType="H" x3="-1.1393787089" y3="-0.1937326461" z3="-2.2272022320" />
  <atom id="a28" elementType="H" x3="-1.4410439192" y3="-1.7888565755" z3="-1.5625147159" />
  <atom id="a29" elementType="H" x3="-2.7807117045" y3="-0.7267995633" z3="-1.9232968400" />
  <atom id="a30" elementType="H" x3="0.2960097053" y3="-2.0134418748" z3="-0.2271786104" />
  <atom id="a31" elementType="H" x3="0.6581940075" y3="-1.7077738428" z3="1.4546833888" />
</atomArray>
<bondArray>
  <bond atomRefs2="a1 a2" id="a1_a2" Z1Z2="CC" type="S" bondOrder="0.984151" bondLength="1.510464" />
  <bond atomRefs2="a1 a13" id="a1_a13" Z1Z2="CH" type="S" bondOrder="0.955536" bondLength="1.086515" />
  <bond atomRefs2="a1 a14" id="a1_a14" Z1Z2="CH" type="S" bondOrder="0.956544" bondLength="1.087131" />
  <bond atomRefs2="a1 a15" id="a1_a15" Z1Z2="CH" type="S" bondOrder="0.961556" bondLength="1.085149" />
  <bond atomRefs2="a2 a3" id="a2_a3" Z1Z2="CC" type="S" bondOrder="0.923999" bondLength="1.497215" />
  <bond atomRefs2="a2 a4" id="a2_a4" Z1Z2="CC" type="S" bondOrder="0.947794" bondLength="1.502155" />
  <bond atomRefs2="a2 a12" id="a2_a12" Z1Z2="CC" type="S" bondOrder="0.977396" bondLength="1.529257" />
  <bond atomRefs2="a3 a4" id="a3_a4" Z1Z2="CC" type="S" bondOrder="0.917315" bondLength="1.499304" />
  <bond atomRefs2="a3 a16" id="a3_a16" Z1Z2="CH" type="S" bondOrder="0.956632" bondLength="1.076822" />
  <bond atomRefs2="a3 a17" id="a3_a17" Z1Z2="CH" type="S" bondOrder="0.946008" bondLength="1.075330" />
  <bond atomRefs2="a4 a5" id="a4_a5" Z1Z2="CC" type="S" bondOrder="0.991336" bondLength="1.517799" />
  <bond atomRefs2="a4 a18" id="a4_a18" Z1Z2="CH" type="S" bondOrder="0.944421" bondLength="1.076890" />
  <bond atomRefs2="a5 a6" id="a5_a6" Z1Z2="CC" type="S" bondOrder="0.962015" bondLength="1.529859" />
  <bond atomRefs2="a11 a5" id="a11_a5" Z1Z2="NC" type="S" bondOrder="0.915480" bondLength="1.455745" />
  <bond atomRefs2="a5 a19" id="a5_a19" Z1Z2="CH" type="S" bondOrder="0.949829" bondLength="1.091825" />
  <bond atomRefs2="a6 a7" id="a6_a7" Z1Z2="CC" type="S" bondOrder="0.971494" bondLength="1.532893" />
  <bond atomRefs2="a6 a20" id="a6_a20" Z1Z2="CH" type="S" bondOrder="0.961548" bondLength="1.084596" />
  <bond atomRefs2="a6 a21" id="a6_a21" Z1Z2="CH" type="S" bondOrder="0.955671" bondLength="1.085010" />
  <bond atomRefs2="a7 a8" id="a7_a8" Z1Z2="CC" type="S" bondOrder="0.967192" bondLength="1.545656" />
  <bond atomRefs2="a7 a22" id="a7_a22" Z1Z2="CH" type="S" bondOrder="0.955796" bondLength="1.086293" />
  <bond atomRefs2="a7 a23" id="a7_a23" Z1Z2="CH" type="S" bondOrder="0.959352" bondLength="1.084718" />
  <bond atomRefs2="a8 a9" id="a8_a9" Z1Z2="CC" type="S" bondOrder="0.991789" bondLength="1.532842" />
  <bond atomRefs2="a8 a10" id="a8_a10" Z1Z2="CC" type="S" bondOrder="0.975062" bondLength="1.539845" />
  <bond atomRefs2="a11 a8" id="a11_a8" Z1Z2="NC" type="S" bondOrder="0.899178" bondLength="1.459713" />
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  <bond atomRefs2="a20 a29" id="a20_a29" Z1Z2="HH" type="U" bondOrder="0.000016" bondLength="4.724167" />
  <bond atomRefs2="a20 a30" id="a20_a30" Z1Z2="HH" type="U" bondOrder="0.000021" bondLength="5.175338" />
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  <bond atomRefs2="a21 a22" id="a21_a22" Z1Z2="HH" type="U" bondOrder="0.004823" bondLength="3.044335" />
  <bond atomRefs2="a21 a24" id="a21_a24" Z1Z2="HH" type="U" bondOrder="-0.000003" bondLength="4.738205" />
  <bond atomRefs2="a21 a25" id="a21_a25" Z1Z2="HH" type="U" bondOrder="0.000032" bondLength="4.994618" />
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  <bond atomRefs2="a21 a29" id="a21_a29" Z1Z2="HH" type="U" bondOrder="0.000006" bondLength="3.669116" />
  <bond atomRefs2="a21 a30" id="a21_a30" Z1Z2="HH" type="U" bondOrder="0.000004" bondLength="4.215508" />
  <bond atomRefs2="a21 a31" id="a21_a31" Z1Z2="HH" type="U" bondOrder="-0.000002" bondLength="4.768223" />
  <bond atomRefs2="a22 a23" id="a22_a23" Z1Z2="HH" type="U" bondOrder="-0.011481" bondLength="1.750735" />
  <bond atomRefs2="a22 a24" id="a22_a24" Z1Z2="HH" type="U" bondOrder="0.000073" bondLength="2.831882" />
  <bond atomRefs2="a22 a25" id="a22_a25" Z1Z2="HH" type="U" bondOrder="0.000075" bondLength="3.638905" />
  <bond atomRefs2="a22 a27" id="a22_a27" Z1Z2="HH" type="U" bondOrder="0.000028" bondLength="3.782483" />
  <bond atomRefs2="a22 a28" id="a22_a28" Z1Z2="HH" type="U" bondOrder="0.000866" bondLength="4.292597" />
  <bond atomRefs2="a22 a29" id="a22_a29" Z1Z2="HH" type="U" bondOrder="0.000055" bondLength="3.622433" />
  <bond atomRefs2="a22 a30" id="a22_a30" Z1Z2="HH" type="U" bondOrder="0.000010" bondLength="4.701447" />
  <bond atomRefs2="a22 a31" id="a22_a31" Z1Z2="HH" type="U" bondOrder="0.000027" bondLength="4.634726" />
  <bond atomRefs2="a23 a24" id="a23_a24" Z1Z2="HH" type="U" bondOrder="0.000363" bondLength="2.942525" />
  <bond atomRefs2="a23 a25" id="a23_a25" Z1Z2="HH" type="U" bondOrder="0.000214" bondLength="3.993610" />
  <bond atomRefs2="a23 a26" id="a23_a26" Z1Z2="HH" type="U" bondOrder="0.000012" bondLength="3.452336" />
  <bond atomRefs2="a23 a27" id="a23_a27" Z1Z2="HH" type="U" bondOrder="0.000076" bondLength="2.738392" />
  <bond atomRefs2="a23 a28" id="a23_a28" Z1Z2="HH" type="U" bondOrder="0.000120" bondLength="3.683636" />
  <bond atomRefs2="a23 a30" id="a23_a30" Z1Z2="HH" type="U" bondOrder="0.000023" bondLength="4.777942" />
  <bond atomRefs2="a23 a31" id="a23_a31" Z1Z2="HH" type="U" bondOrder="0.000002" bondLength="5.315346" />
  <bond atomRefs2="a24 a25" id="a24_a25" Z1Z2="HH" type="U" bondOrder="-0.011255" bondLength="1.754945" />
  <bond atomRefs2="a24 a26" id="a24_a26" Z1Z2="HH" type="U" bondOrder="-0.010487" bondLength="1.763459" />
  <bond atomRefs2="a24 a27" id="a24_a27" Z1Z2="HH" type="U" bondOrder="0.000156" bondLength="3.732993" />
  <bond atomRefs2="a24 a28" id="a24_a28" Z1Z2="HH" type="U" bondOrder="0.000034" bondLength="3.140240" />
  <bond atomRefs2="a24 a30" id="a24_a30" Z1Z2="HH" type="U" bondOrder="-0.000027" bondLength="4.228618" />
  <bond atomRefs2="a24 a31" id="a24_a31" Z1Z2="HH" type="U" bondOrder="0.000109" bondLength="4.593465" />
  <bond atomRefs2="a25 a26" id="a25_a26" Z1Z2="HH" type="U" bondOrder="-0.010839" bondLength="1.755581" />
  <bond atomRefs2="a25 a27" id="a25_a27" Z1Z2="HH" type="U" bondOrder="0.000119" bondLength="3.762499" />
  <bond atomRefs2="a25 a29" id="a25_a29" Z1Z2="HH" type="U" bondOrder="0.000036" bondLength="3.024047" />
  <bond atomRefs2="a25 a30" id="a25_a30" Z1Z2="HH" type="U" bondOrder="0.000257" bondLength="2.938464" />
  <bond atomRefs2="a25 a31" id="a25_a31" Z1Z2="HH" type="U" bondOrder="-0.000001" bondLength="3.194138" />
  <bond atomRefs2="a26 a27" id="a26_a27" Z1Z2="HH" type="U" bondOrder="0.001269" bondLength="4.309627" />
  <bond atomRefs2="a26 a28" id="a26_a28" Z1Z2="HH" type="U" bondOrder="0.000112" bondLength="3.774636" />
  <bond atomRefs2="a26 a29" id="a26_a29" Z1Z2="HH" type="U" bondOrder="0.000130" bondLength="3.704700" />
  <bond atomRefs2="a26 a30" id="a26_a30" Z1Z2="HH" type="U" bondOrder="0.000053" bondLength="3.884698" />
  <bond atomRefs2="a26 a31" id="a26_a31" Z1Z2="HH" type="U" bondOrder="0.000047" bondLength="3.560548" />
  <bond atomRefs2="a27 a28" id="a27_a28" Z1Z2="HH" type="U" bondOrder="-0.011077" bondLength="1.754204" />
  <bond atomRefs2="a27 a29" id="a27_a29" Z1Z2="HH" type="U" bondOrder="-0.011086" bondLength="1.752282" />
  <bond atomRefs2="a27 a30" id="a27_a30" Z1Z2="HH" type="U" bondOrder="0.000003" bondLength="3.061336" />
  <bond atomRefs2="a27 a31" id="a27_a31" Z1Z2="HH" type="U" bondOrder="-0.000001" bondLength="4.368051" />
  <bond atomRefs2="a28 a29" id="a28_a29" Z1Z2="HH" type="U" bondOrder="-0.011296" bondLength="1.747237" />
  <bond atomRefs2="a28 a31" id="a28_a31" Z1Z2="HH" type="U" bondOrder="-0.000011" bondLength="3.676528" />
  <bond atomRefs2="a29 a30" id="a29_a30" Z1Z2="HH" type="U" bondOrder="0.000141" bondLength="3.741454" />
  <bond atomRefs2="a29 a31" id="a29_a31" Z1Z2="HH" type="U" bondOrder="0.000035" bondLength="4.919261" />
  <bond atomRefs2="a30 a31" id="a30_a31" Z1Z2="HH" type="U" bondOrder="-0.014639" bondLength="1.747361" />
</nonBondedArray>
<property dictRef="cml:molmass">
  <scalar dataType="xsd:double" units="unit:dalton" xmlns:unit="http://www.xml-cml.org/unit/si/">165.151750</scalar>
</property>
</molecule>
<module dictRef="retrievium:molecularDescriptors">
<propertyList>
<property dictRef="retrievium:atomTypes">
<atomTypeList>
  <atomType id="a8" elementType="C" type="44" valence="4" />
  <atomType id="a2" elementType="C" type="40" valence="4" />
  <atomType id="a5" elementType="C" type="39" valence="4" />
  <atomType id="a4" elementType="C" type="35" valence="4" />
  <atomType id="a12" elementType="C" type="29" valence="4" />
  <atomType id="a3" elementType="C" type="25" valence="4" />
  <atomType id="a6" elementType="C" type="25" valence="4" />
  <atomType id="a7" elementType="C" type="25" valence="4" />
  <atomType id="a1" elementType="C" type="10" valence="4" />
  <atomType id="a9" elementType="C" type="10" valence="4" />
  <atomType id="a10" elementType="C" type="10" valence="4" />
  <atomType id="a13" elementType="H" type="4" valence="1" />
  <atomType id="a14" elementType="H" type="4" valence="1" />
  <atomType id="a15" elementType="H" type="4" valence="1" />
  <atomType id="a16" elementType="H" type="4" valence="1" />
  <atomType id="a17" elementType="H" type="4" valence="1" />
  <atomType id="a18" elementType="H" type="4" valence="1" />
  <atomType id="a19" elementType="H" type="4" valence="1" />
  <atomType id="a20" elementType="H" type="4" valence="1" />
  <atomType id="a21" elementType="H" type="4" valence="1" />
  <atomType id="a22" elementType="H" type="4" valence="1" />
  <atomType id="a23" elementType="H" type="4" valence="1" />
  <atomType id="a24" elementType="H" type="4" valence="1" />
  <atomType id="a25" elementType="H" type="4" valence="1" />
  <atomType id="a26" elementType="H" type="4" valence="1" />
  <atomType id="a27" elementType="H" type="4" valence="1" />
  <atomType id="a28" elementType="H" type="4" valence="1" />
  <atomType id="a29" elementType="H" type="4" valence="1" />
  <atomType id="a30" elementType="H" type="4" valence="1" />
  <atomType id="a31" elementType="H" type="4" valence="1" />
  <atomType id="a11" elementType="N" type="24" valence="3" />
</atomTypeList>
</property>
<property dictRef="retrievium:atomTypeCount">
<atomTypeList>
  <atomType elementType="C" type="44" valence="4" count="1" />
  <atomType elementType="C" type="40" valence="4" count="1" />
  <atomType elementType="C" type="39" valence="4" count="1" />
  <atomType elementType="C" type="35" valence="4" count="1" />
  <atomType elementType="C" type="29" valence="4" count="1" />
  <atomType elementType="C" type="25" valence="4" count="3" />
  <atomType elementType="C" type="10" valence="4" count="3" />
  <atomType elementType="H" type="4" valence="1" count="19" />
  <atomType elementType="N" type="24" valence="3" count="1" />
</atomTypeList>
</property>
<property dictRef="retrievium:Energy_nuclear_atomic">
<energy_nuclear_atomicList>
    <nuclear_atomic id="a11" elementType="N" energy="69.503075" />
    <nuclear_atomic id="a8" elementType="C" energy="57.778831" />
    <nuclear_atomic id="a5" elementType="C" energy="57.727263" />
    <nuclear_atomic id="a2" elementType="C" energy="55.392358" />
    <nuclear_atomic id="a12" elementType="C" energy="54.707261" />
    <nuclear_atomic id="a4" elementType="C" energy="54.248331" />
    <nuclear_atomic id="a6" elementType="C" energy="50.749971" />
    <nuclear_atomic id="a7" elementType="C" energy="50.496338" />
    <nuclear_atomic id="a3" elementType="C" energy="49.995975" />
    <nuclear_atomic id="a10" elementType="C" energy="47.163577" />
    <nuclear_atomic id="a9" elementType="C" energy="44.633195" />
    <nuclear_atomic id="a1" elementType="C" energy="41.591925" />
    <nuclear_atomic id="a30" elementType="H" energy="8.910974" />
    <nuclear_atomic id="a17" elementType="H" energy="8.834508" />
    <nuclear_atomic id="a19" elementType="H" energy="8.823205" />
    <nuclear_atomic id="a21" elementType="H" energy="8.650519" />
    <nuclear_atomic id="a31" elementType="H" energy="8.533748" />
    <nuclear_atomic id="a27" elementType="H" energy="8.416342" />
    <nuclear_atomic id="a22" elementType="H" energy="8.192793" />
    <nuclear_atomic id="a18" elementType="H" energy="8.160323" />
    <nuclear_atomic id="a28" elementType="H" energy="8.069898" />
    <nuclear_atomic id="a23" elementType="H" energy="7.931000" />
    <nuclear_atomic id="a20" elementType="H" energy="7.767250" />
    <nuclear_atomic id="a26" elementType="H" energy="7.699053" />
    <nuclear_atomic id="a25" elementType="H" energy="7.672792" />
    <nuclear_atomic id="a16" elementType="H" energy="7.669754" />
    <nuclear_atomic id="a29" elementType="H" energy="7.564061" />
    <nuclear_atomic id="a24" elementType="H" energy="7.295159" />
    <nuclear_atomic id="a13" elementType="H" energy="7.157987" />
    <nuclear_atomic id="a15" elementType="H" energy="7.055885" />
    <nuclear_atomic id="a14" elementType="H" energy="7.016988" />
</energy_nuclear_atomicList>
</property>
<property dictRef="retrievium:Density_atomic">
<density_atomicList>
    <density_atomic id="a11" elementType="N" density="3.898754" />
    <density_atomic id="a7" elementType="C" density="3.280147" />
    <density_atomic id="a9" elementType="C" density="3.279700" />
    <density_atomic id="a10" elementType="C" density="3.279635" />
    <density_atomic id="a6" elementType="C" density="3.279379" />
    <density_atomic id="a4" elementType="C" density="3.279100" />
    <density_atomic id="a5" elementType="C" density="3.278841" />
    <density_atomic id="a2" elementType="C" density="3.278419" />
    <density_atomic id="a8" elementType="C" density="3.278277" />
    <density_atomic id="a1" elementType="C" density="3.278161" />
    <density_atomic id="a3" elementType="C" density="3.277879" />
    <density_atomic id="a12" elementType="C" density="3.277833" />
    <density_atomic id="a19" elementType="H" density="0.438707" />
    <density_atomic id="a31" elementType="H" density="0.435635" />
    <density_atomic id="a30" elementType="H" density="0.433531" />
    <density_atomic id="a21" elementType="H" density="0.429161" />
    <density_atomic id="a22" elementType="H" density="0.429073" />
    <density_atomic id="a23" elementType="H" density="0.428242" />
    <density_atomic id="a20" elementType="H" density="0.428060" />
    <density_atomic id="a27" elementType="H" density="0.427686" />
    <density_atomic id="a18" elementType="H" density="0.426550" />
    <density_atomic id="a28" elementType="H" density="0.426549" />
    <density_atomic id="a17" elementType="H" density="0.426527" />
    <density_atomic id="a24" elementType="H" density="0.426269" />
    <density_atomic id="a25" elementType="H" density="0.425910" />
    <density_atomic id="a29" elementType="H" density="0.425643" />
    <density_atomic id="a15" elementType="H" density="0.425584" />
    <density_atomic id="a26" elementType="H" density="0.425485" />
    <density_atomic id="a16" elementType="H" density="0.425356" />
    <density_atomic id="a13" elementType="H" density="0.425001" />
    <density_atomic id="a14" elementType="H" density="0.424708" />
</density_atomicList>
</property>
<property dictRef="retrievium:FunctionalGroups">
<functionalGroupList>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a8" elementType="C" type="44" valence="4" density="3.278277" />
  <bondedAtom id="a7" elementType="C" type="25" valence="4" bondType="-" Blength="2.920866" Border="0.967192" Ring="T" />
  <bondedAtom id="a9" elementType="C" type="10" valence="4" bondType="-" Blength="2.896651" Border="0.991789" Ring="F" />
  <bondedAtom id="a10" elementType="C" type="10" valence="4" bondType="-" Blength="2.909884" Border="0.975062" Ring="F" />
  <bondedAtom id="a11" elementType="N" type="24" valence="3" bondType="-" Blength="2.758458" Border="0.899178" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a2" elementType="C" type="40" valence="4" density="3.278419" />
  <bondedAtom id="a4" elementType="C" type="35" valence="4" bondType="-" Blength="2.838661" Border="0.947794" Ring="T" />
  <bondedAtom id="a12" elementType="C" type="29" valence="4" bondType="-" Blength="2.889877" Border="0.977396" Ring="T" />
  <bondedAtom id="a3" elementType="C" type="25" valence="4" bondType="-" Blength="2.829327" Border="0.923999" Ring="T" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.854363" Border="0.984151" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a5" elementType="C" type="39" valence="4" density="3.278841" />
  <bondedAtom id="a4" elementType="C" type="35" valence="4" bondType="-" Blength="2.868224" Border="0.991336" Ring="T" />
  <bondedAtom id="a6" elementType="C" type="25" valence="4" bondType="-" Blength="2.891015" Border="0.962015" Ring="T" />
  <bondedAtom id="a19" elementType="H" type="4" valence="1" bondType="-" Blength="2.063250" Border="0.949829" Ring="F" />
  <bondedAtom id="a11" elementType="N" type="24" valence="3" bondType="-" Blength="2.750959" Border="0.915480" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a4" elementType="C" type="35" valence="4" density="3.279100" />
  <bondedAtom id="a2" elementType="C" type="40" valence="4" bondType="-" Blength="2.838661" Border="0.947794" Ring="T" />
  <bondedAtom id="a5" elementType="C" type="39" valence="4" bondType="-" Blength="2.868224" Border="0.991336" Ring="T" />
  <bondedAtom id="a3" elementType="C" type="25" valence="4" bondType="-" Blength="2.833273" Border="0.917315" Ring="T" />
  <bondedAtom id="a18" elementType="H" type="4" valence="1" bondType="-" Blength="2.035027" Border="0.944421" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a12" elementType="C" type="29" valence="4" density="3.277833" />
  <bondedAtom id="a2" elementType="C" type="40" valence="4" bondType="-" Blength="2.889877" Border="0.977396" Ring="T" />
  <bondedAtom id="a30" elementType="H" type="4" valence="1" bondType="-" Blength="2.051630" Border="0.949965" Ring="F" />
  <bondedAtom id="a31" elementType="H" type="4" valence="1" bondType="-" Blength="2.060909" Border="0.954887" Ring="F" />
  <bondedAtom id="a11" elementType="N" type="24" valence="3" bondType="-" Blength="2.730441" Border="0.911004" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a3" elementType="C" type="25" valence="4" density="3.277879" />
  <bondedAtom id="a2" elementType="C" type="40" valence="4" bondType="-" Blength="2.829327" Border="0.923999" Ring="T" />
  <bondedAtom id="a4" elementType="C" type="35" valence="4" bondType="-" Blength="2.833273" Border="0.917315" Ring="T" />
  <bondedAtom id="a16" elementType="H" type="4" valence="1" bondType="-" Blength="2.034898" Border="0.956632" Ring="F" />
  <bondedAtom id="a17" elementType="H" type="4" valence="1" bondType="-" Blength="2.032079" Border="0.946008" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a6" elementType="C" type="25" valence="4" density="3.279379" />
  <bondedAtom id="a5" elementType="C" type="39" valence="4" bondType="-" Blength="2.891015" Border="0.962015" Ring="T" />
  <bondedAtom id="a7" elementType="C" type="25" valence="4" bondType="-" Blength="2.896747" Border="0.971494" Ring="T" />
  <bondedAtom id="a20" elementType="H" type="4" valence="1" bondType="-" Blength="2.049589" Border="0.961548" Ring="F" />
  <bondedAtom id="a21" elementType="H" type="4" valence="1" bondType="-" Blength="2.050372" Border="0.955671" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a7" elementType="C" type="25" valence="4" density="3.280147" />
  <bondedAtom id="a8" elementType="C" type="44" valence="4" bondType="-" Blength="2.920866" Border="0.967192" Ring="T" />
  <bondedAtom id="a6" elementType="C" type="25" valence="4" bondType="-" Blength="2.896747" Border="0.971494" Ring="T" />
  <bondedAtom id="a22" elementType="H" type="4" valence="1" bondType="-" Blength="2.052796" Border="0.955796" Ring="F" />
  <bondedAtom id="a23" elementType="H" type="4" valence="1" bondType="-" Blength="2.049819" Border="0.959352" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a1" elementType="C" type="10" valence="4" density="3.278161" />
  <bondedAtom id="a2" elementType="C" type="40" valence="4" bondType="-" Blength="2.854363" Border="0.984151" Ring="F" />
  <bondedAtom id="a13" elementType="H" type="4" valence="1" bondType="-" Blength="2.053215" Border="0.955536" Ring="F" />
  <bondedAtom id="a14" elementType="H" type="4" valence="1" bondType="-" Blength="2.054381" Border="0.956544" Ring="F" />
  <bondedAtom id="a15" elementType="H" type="4" valence="1" bondType="-" Blength="2.050634" Border="0.961556" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a9" elementType="C" type="10" valence="4" density="3.279700" />
  <bondedAtom id="a8" elementType="C" type="44" valence="4" bondType="-" Blength="2.896651" Border="0.991789" Ring="F" />
  <bondedAtom id="a24" elementType="H" type="4" valence="1" bondType="-" Blength="2.054107" Border="0.956165" Ring="F" />
  <bondedAtom id="a25" elementType="H" type="4" valence="1" bondType="-" Blength="2.053558" Border="0.958918" Ring="F" />
  <bondedAtom id="a26" elementType="H" type="4" valence="1" bondType="-" Blength="2.048618" Border="0.957933" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a10" elementType="C" type="10" valence="4" density="3.279635" />
  <bondedAtom id="a8" elementType="C" type="44" valence="4" bondType="-" Blength="2.909884" Border="0.975062" Ring="F" />
  <bondedAtom id="a27" elementType="H" type="4" valence="1" bondType="-" Blength="2.048722" Border="0.956807" Ring="F" />
  <bondedAtom id="a28" elementType="H" type="4" valence="1" bondType="-" Blength="2.049835" Border="0.955690" Ring="F" />
  <bondedAtom id="a29" elementType="H" type="4" valence="1" bondType="-" Blength="2.052038" Border="0.954761" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="9" />
  <centralAtom id="a13" elementType="H" type="4" valence="1" density="0.425001" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.053215" Border="0.955536" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="9" />
  <centralAtom id="a14" elementType="H" type="4" valence="1" density="0.424708" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.054381" Border="0.956544" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="9" />
  <centralAtom id="a15" elementType="H" type="4" valence="1" density="0.425584" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.050634" Border="0.961556" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a16" elementType="H" type="4" valence="1" density="0.425356" />
  <bondedAtom id="a3" elementType="C" type="25" valence="4" bondType="-" Blength="2.034898" Border="0.956632" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a17" elementType="H" type="4" valence="1" density="0.426527" />
  <bondedAtom id="a3" elementType="C" type="25" valence="4" bondType="-" Blength="2.032079" Border="0.946008" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a18" elementType="H" type="4" valence="1" density="0.426550" />
  <bondedAtom id="a4" elementType="C" type="35" valence="4" bondType="-" Blength="2.035027" Border="0.944421" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a19" elementType="H" type="4" valence="1" density="0.438707" />
  <bondedAtom id="a5" elementType="C" type="39" valence="4" bondType="-" Blength="2.063250" Border="0.949829" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a20" elementType="H" type="4" valence="1" density="0.428060" />
  <bondedAtom id="a6" elementType="C" type="25" valence="4" bondType="-" Blength="2.049589" Border="0.961548" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a21" elementType="H" type="4" valence="1" density="0.429161" />
  <bondedAtom id="a6" elementType="C" type="25" valence="4" bondType="-" Blength="2.050372" Border="0.955671" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a22" elementType="H" type="4" valence="1" density="0.429073" />
  <bondedAtom id="a7" elementType="C" type="25" valence="4" bondType="-" Blength="2.052796" Border="0.955796" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a23" elementType="H" type="4" valence="1" density="0.428242" />
  <bondedAtom id="a7" elementType="C" type="25" valence="4" bondType="-" Blength="2.049819" Border="0.959352" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="9" />
  <centralAtom id="a24" elementType="H" type="4" valence="1" density="0.426269" />
  <bondedAtom id="a9" elementType="C" type="10" valence="4" bondType="-" Blength="2.054107" Border="0.956165" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="9" />
  <centralAtom id="a25" elementType="H" type="4" valence="1" density="0.425910" />
  <bondedAtom id="a9" elementType="C" type="10" valence="4" bondType="-" Blength="2.053558" Border="0.958918" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="9" />
  <centralAtom id="a26" elementType="H" type="4" valence="1" density="0.425485" />
  <bondedAtom id="a9" elementType="C" type="10" valence="4" bondType="-" Blength="2.048618" Border="0.957933" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="9" />
  <centralAtom id="a27" elementType="H" type="4" valence="1" density="0.427686" />
  <bondedAtom id="a10" elementType="C" type="10" valence="4" bondType="-" Blength="2.048722" Border="0.956807" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="9" />
  <centralAtom id="a28" elementType="H" type="4" valence="1" density="0.426549" />
  <bondedAtom id="a10" elementType="C" type="10" valence="4" bondType="-" Blength="2.049835" Border="0.955690" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="9" />
  <centralAtom id="a29" elementType="H" type="4" valence="1" density="0.425643" />
  <bondedAtom id="a10" elementType="C" type="10" valence="4" bondType="-" Blength="2.052038" Border="0.954761" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a30" elementType="H" type="4" valence="1" density="0.433531" />
  <bondedAtom id="a12" elementType="C" type="29" valence="4" bondType="-" Blength="2.051630" Border="0.949965" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a31" elementType="H" type="4" valence="1" density="0.435635" />
  <bondedAtom id="a12" elementType="C" type="29" valence="4" bondType="-" Blength="2.060909" Border="0.954887" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a11" elementType="N" type="24" valence="3" density="3.898754" />
  <bondedAtom id="a8" elementType="C" type="44" valence="4" bondType="-" Blength="2.758458" Border="0.899178" Ring="T" />
  <bondedAtom id="a5" elementType="C" type="39" valence="4" bondType="-" Blength="2.750959" Border="0.915480" Ring="T" />
  <bondedAtom id="a12" elementType="C" type="29" valence="4" bondType="-" Blength="2.730441" Border="0.911004" 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">22.189877 16.889830 35.765140</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:Size">
  <scalar dataType="xsd:double" units="nonSI:bohr">23.754544</scalar>
</property>
<property dictRef="retrievium:NumberOfRingAtoms">
  <scalar dataType="xsd:double" units="nonSI:none">9</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">8 1</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:CoulombMatrixNuclear">
<matrix rows="31" columns="31" matrixType="squareSymmetricLT" dataType="xsd:double" units="nonSI:hartree" delimiter="|">
|36.858105|
|12.612271|36.858105|
|7.291905|12.723874|36.858105|
|7.182252|12.682037|12.706151|36.858105|
|5.046630|7.805090|7.371640|12.551319|36.858105|
|3.715741|5.153703|5.783684|7.210799|12.452374|36.858105|
|3.250624|4.331630|4.485747|5.082972|7.995264|12.427733|36.858105|
|3.765896|5.210716|5.017987|5.344136|7.789357|7.820211|12.325114|36.858105|
|3.234863|4.075036|3.711616|3.968766|5.261501|5.071473|7.475573|12.428147|36.858105|
|3.519687|4.729532|5.010942|4.587156|5.524678|5.928506|7.530827|12.371626|7.623748|36.858105|
|5.118429|8.043070|6.644551|8.082190|13.086344|8.095242|8.208365|13.050772|7.749370|7.550522|53.358707|
|7.314671|12.457279|7.468758|7.827512|7.903035|5.316855|5.116996|7.339183|5.760008|6.101491|17.945822|36.858105|
|17.533477|8.841160|5.470845|6.126280|4.770724|3.480548|3.113756|3.577845|3.203986|3.218465|6.617140|6.659838|0.500000|
|17.523530|8.838522|6.143750|5.407281|4.171812|3.259494|2.961509|3.504396|3.086512|3.425386|6.114813|6.535731|0.301250|0.500000|
|17.555548|8.840081|6.904583|6.708923|4.525070|3.485137|2.967451|3.282405|2.812530|3.115715|5.805828|5.402054|0.301423|0.301898|0.500000|
|6.845621|8.626317|17.691302|8.630826|5.416749|4.594436|3.642521|3.921055|3.070314|4.013285|6.591854|5.448582|0.140642|0.165834|0.208601|0.500000|
|5.462791|8.545064|17.715849|8.531565|6.856725|6.197577|5.005695|5.738780|4.031040|6.394849|9.265184|7.014415|0.121767|0.139788|0.140595|0.293545|0.500000|
|6.565344|8.464985|8.564653|17.690186|8.507277|5.876891|4.214269|4.194168|3.321532|3.664426|7.809802|5.644348|0.163707|0.135580|0.193041|0.211511|0.170853|0.500000|
|4.620161|6.245187|5.484047|8.978127|17.448200|8.857970|6.664529|6.150165|4.826619|4.386018|12.308456|6.354497|0.130014|0.105352|0.116802|0.122754|0.138298|0.217216|0.500000|
|3.283982|4.259078|4.700225|5.953483|8.685960|17.564498|8.682740|5.611338|4.181454|4.489715|7.908345|4.227423|0.087181|0.079909|0.087951|0.110913|0.133455|0.151812|0.222710|0.500000|
|3.675797|5.093882|6.522661|6.941965|8.807413|17.557786|8.777861|6.710568|4.414259|6.188656|9.105485|4.969631|0.092412|0.091125|0.097601|0.145135|0.212536|0.156971|0.175477|0.302140|0.500000|
|3.010231|3.843551|3.789134|4.465830|6.891602|8.841306|17.537055|8.796769|7.341310|5.563618|9.369701|4.535205|0.082534|0.075921|0.076519|0.087908|0.111777|0.107656|0.187378|0.217990|0.173824|0.500000|
|2.824500|3.629713|3.900007|4.141477|5.676999|8.650818|17.562526|8.664692|6.257108|7.270072|7.936621|4.153157|0.074640|0.072982|0.072754|0.091127|0.124240|0.098534|0.135925|0.196374|0.214925|0.302260|0.500000|
|2.757246|3.375956|3.209773|3.351319|4.286482|4.478207|6.748011|8.747811|17.525864|6.932475|7.615909|4.416942|0.075440|0.073909|0.068085|0.075660|0.098171|0.079894|0.110410|0.106257|0.111683|0.186864|0.179838|0.500000|
|3.353895|4.110906|3.623295|3.742333|4.591997|4.198681|5.449880|8.771557|17.530552|6.951079|9.343459|6.074676|0.092570|0.091379|0.079535|0.084025|0.108429|0.087256|0.117073|0.097583|0.105950|0.145422|0.132506|0.301535|0.500000|
|3.170105|3.897021|3.453168|3.891122|5.274392|4.893398|6.848183|8.808412|17.572823|5.520259|9.746973|5.324321|0.089886|0.082518|0.076887|0.080315|0.100090|0.092736|0.145944|0.117221|0.113359|0.219074|0.153281|0.300079|0.301426|0.500000|
|3.612505|4.937033|5.879877|4.998641|5.676126|6.464150|6.966310|8.703059|5.505315|17.571934|9.192627|5.664328|0.089240|0.096887|0.091045|0.130043|0.233192|0.110160|0.120871|0.133880|0.214922|0.139902|0.193244|0.141757|0.140645|0.122790|0.500000|
|3.706820|4.845163|4.889730|4.291621|4.791116|4.675452|5.463872|8.701598|6.842743|17.562385|9.181436|6.531098|0.093495|0.104024|0.089275|0.110509|0.168913|0.095960|0.108831|0.102891|0.134715|0.123277|0.143656|0.168515|0.204916|0.140193|0.301662|0.500000|
|2.932938|3.727981|3.945261|3.695608|4.416637|5.007573|6.752421|8.793692|7.065933|17.543537|7.533057|4.588324|0.075819|0.079926|0.073513|0.092182|0.134145|0.085700|0.103051|0.112015|0.144225|0.146083|0.209756|0.212211|0.174990|0.142839|0.301993|0.302865|0.500000|
|6.138357|8.734823|6.626033|5.875848|5.852666|4.584924|4.655578|6.961108|5.695301|6.928758|12.306968|17.547023|0.150233|0.173684|0.131082|0.141120|0.193107|0.124916|0.132987|0.102250|0.125531|0.112556|0.110754|0.125142|0.180086|0.136221|0.172858|0.240264|0.141436|0.500000|
|7.094012|8.863381|5.491832|6.123603|6.269493|4.377647|4.348458|5.876918|5.403175|4.799474|12.312150|17.468019|0.208928|0.178814|0.142509|0.122489|0.140125|0.136776|0.161046|0.102222|0.110980|0.114177|0.099557|0.115202|0.165671|0.148622|0.121147|0.143934|0.107572|0.302844|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">481.769236</scalar>
</property>
<property dictRef="retrievium:Energy_Vne">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2693.434653</scalar>
</property>
<property dictRef="retrievium:Energy_Coulomb">
  <scalar dataType="xsd:double" units="nonSI:hartree">1014.951109</scalar>
</property>
<property dictRef="retrievium:Energy_Exchange">
  <scalar dataType="xsd:double" units="nonSI:hartree">-70.719965</scalar>
</property>
<property dictRef="retrievium:Energy_Electronic">
  <scalar dataType="xsd:double" units="nonSI:hartree">-1267.434273</scalar>
</property>
<property dictRef="retrievium:Energy_NucRep">
  <scalar dataType="xsd:double" units="nonSI:hartree">785.410338</scalar>
</property>
<property dictRef="retrievium:Energy_Total">
  <scalar dataType="xsd:double" units="nonSI:hartree">-482.023935</scalar>
</property>
<property dictRef="retrievium:Virial">
  <scalar dataType="xsd:double" units="nonSI:hartree">2.000529</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">40677FFFFFFFFFF7</scalar>
</property>
<property dictRef="retrievium:DET_MGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">417576079FFFFFFC</scalar>
</property>
<property dictRef="retrievium:DET_MG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">410DDBDE1642C853</scalar>
</property>
<property dictRef="retrievium:DET_RGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">40F4CF1000000001</scalar>
</property>
<property dictRef="retrievium:DET_RGvalvar">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">402A000000000000</scalar>
</property>
<property dictRef="retrievium:DET_RGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">41609D2CDFFFFFFE</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:Determinants -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
</module> <!-- End of cc:jobList -->
</module>