<?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">Version2.1</scalar>
</property>
<property dictRef="cc:date">
  <scalar dataType="xsd:date">2021-01-12T15:51:22Z</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/jm300687e" />
</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/jm300687e</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">CFLINN</scalar>
</parameter>
</parameterList>
<propertyList>
<property dictRef="cc:runDate">
  <scalar dataType="xsd:runDate">27-Dec-2020</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">DUDE c1ccc(cc1)Oc2cccc(c2)[C@@H](CC(=O)OCC(=O)c3ccc(cc3)Cl)NC(=O)N C03286291</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>
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  <elementType id="N" count="2" />
  <elementType id="O" count="5" />
  <elementType id="Cl" count="1" />
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<propertyList>
<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
  <scalar dataType="xsd:string">c1ccc(cc1)Oc2cccc(c2)[C@@H](CC(=O)OCC(=O)c3ccc(cc3)Cl)NC(=O)N</scalar>
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<property dictRef="cc:frameWorkGroup">
  <scalar dataType="xsd:string">C01[X(C24H21Cl1N2O5)]</scalar>
</property>
<property dictRef="cc:degreeOfFreedom">
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</property>
<property dictRef="cc:pointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<property dictRef="cc:basiscount">
  <scalar dataType="xsd:integer">526</scalar>
</property>
</propertyList>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">NC(=O)N[C@@H](c1cccc(c1)Oc1ccccc1)CC(=O)OCC(=O)c1ccc(cc1)Cl</scalar>
</property>
<property dictRef="retrievium:initialCanonicalSMILES">
  <scalar dataType="xsd:string">NC(=O)N[C@@H](c1cccc(c1)Oc1ccccc1)CC(=O)OCC(=O)c1ccc(cc1)Cl</scalar>
</property>
<property dictRef="retrievium:initialIsomericSMILES">
  <scalar dataType="xsd:string">NC(=O)N[C@H](CC(=O)OCC(=O)c1ccc(Cl)cc1)c2cccc(Oc3ccccc3)c2</scalar>
</property>
<property dictRef="retrievium:initialStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=IGQPOAXTIHKSGX-OAQYLSRUSA-N</scalar>
</property>
<property dictRef="retrievium:initialStdInChI">
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</property>
<property dictRef="retrievium:initialInChI">
  <scalar dataType="xsd:string">InChI=1/C24H21ClN2O5/c25-18-11-9-16(10-12-18)22(28)15-31-23(29)14-21(27-24(26)30)17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-13,21H,14-15H2,(H3,26,27,30)/t21-/m1/s1/f/h27H,26H2</scalar>
</property>
</propertyList>
</module>
</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
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  <bond atomRefs2="a16 a43" id="a16_a43" order="S" />
  <bond atomRefs2="a16 a44" id="a16_a44" order="S" />
  <bond atomRefs2="a18 a17" id="a18_a17" order="D" />
  <bond atomRefs2="a19 a17" id="a19_a17" order="S" />
  <bond atomRefs2="a19 a20" id="a19_a20" order="S" />
  <bond atomRefs2="a21 a20" id="a21_a20" order="S" />
  <bond atomRefs2="a20 a45" id="a20_a45" order="S" />
  <bond atomRefs2="a20 a46" id="a20_a46" order="S" />
  <bond atomRefs2="a22 a21" id="a22_a21" order="D" />
  <bond atomRefs2="a21 a23" id="a21_a23" order="S" />
  <bond atomRefs2="a23 a24" id="a23_a24" order="A" />
  <bond atomRefs2="a23 a28" id="a23_a28" order="A" />
  <bond atomRefs2="a24 a25" id="a24_a25" order="A" />
  <bond atomRefs2="a24 a47" id="a24_a47" order="S" />
  <bond atomRefs2="a25 a26" id="a25_a26" order="A" />
  <bond atomRefs2="a25 a48" id="a25_a48" order="S" />
  <bond atomRefs2="a26 a27" id="a26_a27" order="A" />
  <bond atomRefs2="a29 a26" id="a29_a26" order="S" />
  <bond atomRefs2="a27 a28" id="a27_a28" order="A" />
  <bond atomRefs2="a27 a49" id="a27_a49" order="S" />
  <bond atomRefs2="a28 a50" id="a28_a50" order="S" />
  <bond atomRefs2="a30 a31" id="a30_a31" order="S" />
  <bond atomRefs2="a30 a51" id="a30_a51" order="S" />
  <bond atomRefs2="a32 a31" id="a32_a31" order="D" />
  <bond atomRefs2="a33 a31" id="a33_a31" order="S" />
  <bond atomRefs2="a33 a52" id="a33_a52" order="S" />
  <bond atomRefs2="a33 a53" id="a33_a53" order="S" />
</bondArray>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">NC(=O)N[C@@H](c1cccc(c1)Oc1ccccc1)CC(=O)OCC(=O)c1ccc(cc1)Cl</scalar>
</property>
<property dictRef="retrievium:finalCanonicalSMILES">
  <scalar dataType="xsd:string">NC(=O)N[C@@H]([C]1[CH][CH][CH][C]([CH]1)O[C]1[CH][CH][CH][CH][CH]1)CC(=O)OCC(=O)[C]1[CH][CH][C]([CH][CH]1)Cl</scalar>
</property>
<property dictRef="retrievium:finalIsomericSMILES">
  <scalar dataType="xsd:string">NC(=O)N[C@H](CC(=O)OCC(=O)[C]1[CH][CH][C](Cl)[CH][CH]1)[C]2[CH][CH][CH][C]([CH]2)O[C]3[CH][CH][CH][CH][CH]3</scalar>
</property>
<property dictRef="retrievium:finalStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=IGQPOAXTIHKSGX-OAQYLSRUSA-N</scalar>
</property>
<property dictRef="retrievium:finalStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C24H21ClN2O5/c25-18-11-9-16(10-12-18)22(28)15-31-23(29)14-21(27-24(26)30)17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-13,21H,14-15H2,(H3,26,27,30)/t21-/m1/s1</scalar>
</property>
<property dictRef="retrievium:finalInChI">
  <scalar dataType="xsd:string">InChI=1/C24H21ClN2O5/c25-18-11-9-16(10-12-18)22(28)15-31-23(29)14-21(27-24(26)30)17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-13,21H,14-15H2,(H3,26,27,30)/t21-/m1/s1/f/h27H,26H2</scalar>
</property>
</propertyList>
</module>
<module dictRef="cc:QMEnergies">
<propertyList>
<property dictRef="cc:nucRepulsion">
  <scalar dataType="xsd:double" units="nonSI:hartree">3058.0029450866</scalar>
</property>
<property dictRef="cc:HF">
  <scalar dataType="xsd:double" units="nonSI:hartree">-1863.8176012</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">27587.3734</scalar>
</property>
</propertyList>
<module dictRef="cc:orbitals">
<propertyList>
<property dictRef="cc:numoccOrb">
  <scalar dataType="xsd:integer" units="SI:none">118</scalar>
</property>
<property dictRef="cc:numVirtOrb">
  <scalar dataType="xsd:integer" units="SI:none">408</scalar>
</property>
<property dictRef="cc:numOrbitals">
  <scalar dataType="xsd:integer" units="SI:none">526</scalar>
</property>
<table tableType="columnBased" rows="526" columns="3">
<arrayList>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:occSymmmetry" size="118">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="118">-104.84946 -20.63485 -20.59562 -20.58821 -20.56854 -20.50130 -15.57221 -15.56156 -11.39724 -11.37370 -11.35962 -11.33627 -11.32523 -11.29080 -11.28920 -11.28683 -11.28289 -11.27928 -11.27803 -11.27558 -11.27336 -11.25278 -11.23869 -11.23223 -11.22666 -11.22592 -11.22473 -11.22412 -11.22279 -11.21645 -11.21637 -11.21531 -10.58293 -8.05233 -8.04892 -8.04890 -1.50086 -1.44028 -1.42175 -1.39061 -1.38770 -1.24069 -1.22360 -1.18980 -1.15521 -1.15467 -1.13738 -1.08446 -1.06639 -1.05764 -1.03200 -1.02567 -1.00890 -1.00260 -0.98074 -0.91289 -0.88376 -0.87759 -0.85220 -0.82740 -0.82394 -0.82230 -0.80633 -0.78266 -0.77060 -0.75648 -0.73930 -0.72556 -0.71958 -0.70918 -0.70803 -0.68827 -0.68593 -0.67979 -0.67031 -0.66599 -0.66224 -0.64942 -0.64392 -0.64007 -0.63316 -0.62718 -0.61841 -0.60593 -0.60409 -0.59519 -0.59093 -0.58577 -0.58094 -0.56756 -0.56639 -0.55775 -0.55502 -0.55286 -0.54979 -0.54400 -0.53675 -0.53194 -0.51097 -0.50399 -0.50103 -0.49367 -0.48983 -0.48816 -0.47565 -0.47405 -0.46255 -0.45876 -0.44920 -0.42691 -0.40341 -0.38907 -0.37918 -0.36508 -0.33215 -0.32746 -0.32088 -0.30167</array>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:virtSymmmetry" size="408">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="408">0.05451 0.10403 0.13571 0.15029 0.15727 0.17049 0.17565 0.17853 0.18091 0.22548 0.23641 0.23853 0.25092 0.25815 0.26432 0.26957 0.27277 0.27419 0.28254 0.29184 0.29947 0.30383 0.31040 0.31564 0.32034 0.32611 0.33500 0.33676 0.34171 0.34456 0.34899 0.35258 0.36342 0.37281 0.38146 0.38461 0.38503 0.39312 0.41234 0.41456 0.43115 0.43304 0.45730 0.46360 0.46661 0.46891 0.47686 0.48157 0.48886 0.49960 0.50666 0.50909 0.51276 0.53343 0.53888 0.54958 0.57222 0.57466 0.58157 0.58719 0.60881 0.61662 0.61778 0.62609 0.64069 0.66251 0.66638 0.66869 0.70413 0.70885 0.72298 0.72579 0.73047 0.73637 0.74780 0.75042 0.75373 0.75644 0.76067 0.76611 0.77383 0.77677 0.78184 0.78475 0.79391 0.79517 0.79844 0.80568 0.80957 0.81164 0.81674 0.82384 0.82766 0.83082 0.83230 0.83811 0.84329 0.84993 0.85244 0.85764 0.86115 0.86859 0.87302 0.87505 0.88320 0.88711 0.89498 0.89566 0.89964 0.91416 0.93167 0.93452 0.94161 0.95203 0.96039 0.96491 0.97492 0.97686 0.98106 0.98468 0.99265 1.01006 1.01579 1.02367 1.02794 1.03540 1.04597 1.05688 1.06447 1.06987 1.07344 1.07942 1.08098 1.08432 1.09348 1.09740 1.10914 1.11064 1.11634 1.11893 1.12340 1.12633 1.12909 1.13031 1.13245 1.14036 1.14140 1.14943 1.15314 1.16330 1.16528 1.17272 1.17650 1.18107 1.18501 1.19113 1.19857 1.19938 1.21133 1.21896 1.22060 1.22216 1.22902 1.24032 1.24118 1.25116 1.26069 1.27427 1.28243 1.28826 1.29422 1.30599 1.32265 1.33712 1.34197 1.34605 1.35876 1.36805 1.37091 1.37555 1.37883 1.38345 1.38959 1.39563 1.40882 1.41862 1.43247 1.43661 1.44217 1.45255 1.45701 1.46119 1.46700 1.47958 1.49518 1.51571 1.53650 1.53894 1.54350 1.56037 1.57049 1.58060 1.58659 1.61076 1.61192 1.62684 1.63737 1.64102 1.66062 1.66584 1.67081 1.67285 1.68294 1.69634 1.70575 1.71217 1.71513 1.72159 1.73447 1.73736 1.74488 1.74983 1.75218 1.76936 1.77812 1.77881 1.78189 1.79246 1.80249 1.81259 1.81496 1.83769 1.85486 1.87085 1.91112 1.92456 1.94710 1.96628 1.98253 1.98728 2.00401 2.02830 2.03203 2.04532 2.04985 2.05952 2.07654 2.08096 2.09028 2.09582 2.10461 2.10733 2.11428 2.12300 2.12688 2.13186 2.15259 2.15941 2.16315 2.17607 2.18343 2.19181 2.20303 2.21159 2.22318 2.24863 2.25384 2.26306 2.26960 2.27809 2.27963 2.28091 2.28462 2.30047 2.30359 2.32233 2.32951 2.33357 2.34162 2.35948 2.36925 2.37128 2.37720 2.38020 2.39432 2.42106 2.42321 2.42389 2.42893 2.44087 2.45275 2.46076 2.46408 2.47032 2.47644 2.48241 2.48384 2.49712 2.50286 2.51594 2.53607 2.54155 2.55181 2.56582 2.57707 2.57819 2.60125 2.60384 2.61362 2.63479 2.64053 2.64677 2.65735 2.66347 2.66833 2.67230 2.70346 2.71950 2.73035 2.74344 2.77411 2.79394 2.82065 2.83543 2.84169 2.87319 2.88145 2.90236 2.90628 2.91621 2.91827 2.93123 2.94019 2.94482 2.94931 2.96934 2.98657 2.99728 3.01784 3.02839 3.03423 3.04566 3.04956 3.06119 3.06390 3.08033 3.08644 3.10514 3.10719 3.11416 3.11713 3.12988 3.13370 3.16078 3.17665 3.18124 3.21343 3.22055 3.27525 3.30160 3.33428 3.35378 3.36072 3.36879 3.41976 3.42564 3.43703 3.49086 3.52209 3.53777 3.55083 3.59134 3.63324 3.77932 3.84284 3.86881 4.29044 4.39719 4.45100 4.46068 4.49855 4.51987 4.53585 4.53814 4.55228 4.55638 4.56648 4.58754 4.60847 4.62041 4.64051 4.65920 4.68730 4.71577 4.76403 4.76974 4.79785 4.80502 4.82700 4.86002 4.88656 4.91337 4.98191 5.01530 5.06649 5.12889 5.17660 5.26416</array>
</arrayList>
</table>
<property dictRef="cc:HOMO-LUMO">
  <scalar dataType="xsd:double" units="nonSI:eV">9.69207</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">-6.2939 3.3210 -1.5779</array>
</property>
<property dictRef="cc:dipoleMomentTotal">
  <scalar dataType="xsd:double" units="nonSI:debye">7.2892</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">-174.1598 -182.3498 -194.2726 -6.0836 0.3528 2.6886</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">9.4343 1.2443 -10.6786 -6.0836 0.3528 2.6886</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">11.3869 -16.6292 -26.6640 -68.7099 25.1443 29.2483 3.4678 11.7328 2.4178 -34.5622</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">-33583.8429 -2080.9171 -1505.5768 -553.5722 373.4919 -28.1872 79.0593 -111.0218 -9.4978 -5627.0273 -5874.8750 -635.3483 154.0653 38.5185 47.3378</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">
<matrix rows="159" columns="159" matrixType="squareSymmetricLT" dataType="xsd:double" units="nonSI:hartree.bohr-2" delimiter="|">
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  <array dataType="xsd:double" dictRef="cc:forceconst" units="nonSI:mdyn.Angstrom-1" size="153">0.0000 0.0004 0.0007 0.0017 0.0023 0.0035 0.0087 0.0105 0.0127 0.0204 0.0188 0.0275 0.0306 0.0639 0.0776 0.0749 0.1748 0.1491 0.2047 0.2192 0.1949 0.3160 0.3094 0.2973 0.5033 0.1745 0.6318 0.4212 0.1012 0.4662 0.6186 0.3555 0.3815 0.6354 0.5276 0.5762 0.5692 0.2064 0.5848 1.3856 0.7851 0.8834 0.3129 1.0400 0.6469 1.6557 1.5419 1.9921 1.1242 1.5652 1.5061 0.8384 0.9156 1.2915 1.4754 1.8376 0.7046 1.5921 3.2693 2.2334 1.5096 1.0533 0.7451 0.6497 0.7194 1.3838 1.9540 0.9583 0.8861 0.9771 1.7730 3.9946 4.2256 0.9827 4.0929 0.9545 2.8855 1.0108 2.3658 0.9504 1.0111 1.5720 1.8597 2.0697 1.3455 1.3545 1.6806 2.6056 2.7706 1.9774 2.1958 2.3174 1.7453 1.5703 1.2672 2.4141 1.3219 1.8778 2.1809 1.7094 3.1704 3.3269 2.2150 4.3498 1.7066 1.6368 1.6696 1.6295 1.7495 2.4768 2.2938 2.1210 3.1582 2.5429 3.7106 1.7115 3.4510 1.7972 4.0049 3.6882 3.7642 3.1847 11.6837 10.4380 11.0548 9.9428 10.4306 10.2098 2.3509 17.1441 25.9232 27.8690 6.6331 6.6761 6.8815 7.1465 7.2154 7.2194 7.2625 7.2972 7.3325 7.3903 7.3888 7.3804 7.4447 7.4495 7.4472 7.4825 7.5137 7.5570 8.9797 9.5127 10.0183</array>
  <array dataType="xsd:double" dictRef="cc:irintensity" units="nonSI:km.mol-1" size="153">0.5079 0.8829 0.4952 0.1297 0.3681 0.3218 1.9644 1.6288 3.3799 0.4435 0.8353 2.5394 9.8649 7.0154 3.0276 2.4897 3.5891 15.5475 3.9951 5.5951 0.4320 2.2758 0.6803 1.0524 0.3891 17.9776 3.9435 4.2461 71.0556 16.8395 9.1576 0.0581 0.0699 4.9447 9.4157 7.9175 32.6414 58.4843 7.3616 19.3254 17.8102 30.0269 235.0685 22.6339 54.0026 5.0559 2.2684 1.1678 8.1341 11.6335 10.6605 7.5395 13.8711 1.4312 3.3119 9.0300 53.1171 33.1392 88.7727 14.5239 53.1303 61.5518 24.5248 0.1850 20.4463 8.5518 12.3772 18.7640 6.6941 8.2593 25.4234 135.3684 0.4543 1.7597 1.0019 0.0173 9.5054 0.7361 5.7549 0.4864 0.0170 6.6335 5.5418 2.2624 6.8744 4.8250 3.6040 20.1367 119.4151 0.3873 22.2764 2.5590 31.5898 44.7395 24.8506 23.9277 53.2884 58.8562 287.1599 8.1164 125.6257 75.3997 298.0629 239.3090 175.2089 14.5417 90.0503 9.2700 18.4775 140.1287 208.0943 5.8720 6.8378 57.0412 64.3175 16.8267 2.5044 31.7748 129.6124 138.9078 18.9261 342.1396 19.7640 101.8724 35.7891 146.4151 97.9847 21.6513 79.2019 690.6602 217.1639 230.1174 6.4998 33.7105 3.5474 8.7135 2.7791 1.4377 12.0454 18.5543 4.7305 42.1809 15.9222 7.3209 15.2230 12.4946 0.5826 2.5150 3.4580 1.4712 71.4852 112.0223 92.8739</array>
  <array dataType="xsd:double" dictRef="cc:ramanActive" units="nonSI:Angstrom4.amu-1" size="153">3.6528 3.1065 0.8737 2.9330 6.8226 2.0148 5.4779 1.0056 0.6758 0.5532 6.2149 1.2163 2.4499 1.2253 0.7060 0.5464 0.7524 3.8300 4.3942 1.6531 3.4768 1.7677 0.5384 4.0185 1.7875 0.5658 1.2768 1.1820 4.9552 1.3619 0.7218 0.0259 0.0732 0.9511 0.5647 0.9675 1.1066 11.4903 0.5312 0.3267 1.2561 1.9916 7.3587 3.5013 3.1363 3.5361 3.5055 8.0766 2.9192 1.4749 4.0295 0.7515 1.2800 2.3913 7.7066 3.7789 0.7025 6.1258 1.0831 17.6009 5.4121 7.9731 1.5183 2.4977 1.4434 6.4459 12.1687 2.7944 1.1818 1.6140 6.9816 1.4904 37.5183 1.6193 34.1361 0.3315 2.5000 0.9044 1.4009 0.3269 0.2542 10.4113 2.7728 3.8765 0.2960 4.1456 1.4177 6.8030 30.9226 10.5034 18.6355 10.9032 7.4887 0.7923 10.3708 5.9119 9.5880 2.5578 12.3150 2.6775 16.3889 52.9832 1.6529 8.3528 5.5658 1.3016 6.8139 3.5316 2.0642 0.4562 11.0273 2.1382 0.7647 6.5182 1.3557 8.6890 2.2134 11.5618 0.4966 0.3376 3.7755 4.0085 7.1281 7.3855 18.3642 241.5594 27.8668 30.4244 3.3607 31.9549 91.2398 3.9267 67.9515 79.2986 28.7822 32.5005 33.6071 47.9693 66.8529 121.1566 51.7497 91.1840 51.4634 42.6779 167.2597 198.1043 61.9804 121.0440 102.1729 93.4761 107.1564 104.2761 73.4676</array>
  <array dataType="xsd:double" dictRef="cc:depolarP" units="nonSI:amu" size="153">0.7426 0.7497 0.7485 0.7469 0.7498 0.7499 0.7214 0.7462 0.7267 0.7451 0.7052 0.7476 0.6178 0.7478 0.6922 0.6081 0.3266 0.7319 0.4796 0.4557 0.7306 0.6904 0.7366 0.2409 0.2941 0.7406 0.4844 0.7370 0.4657 0.7392 0.4662 0.7294 0.7211 0.1324 0.3726 0.6829 0.7401 0.4402 0.7335 0.4866 0.3397 0.3987 0.3478 0.4978 0.7497 0.6584 0.2341 0.7478 0.5714 0.6596 0.4730 0.4711 0.2494 0.1446 0.0271 0.6877 0.1589 0.0481 0.2831 0.0976 0.2819 0.2086 0.7288 0.7250 0.6087 0.0965 0.3586 0.2229 0.7060 0.7338 0.1398 0.4164 0.1126 0.5350 0.1209 0.6151 0.7273 0.4992 0.3129 0.7500 0.6373 0.1031 0.7473 0.1755 0.2938 0.4558 0.4526 0.2258 0.1473 0.5262 0.3478 0.1398 0.4458 0.5562 0.4609 0.2663 0.1573 0.2017 0.3739 0.1138 0.5552 0.1041 0.7427 0.3451 0.6950 0.6507 0.6979 0.7500 0.4795 0.7282 0.6029 0.7037 0.3950 0.5135 0.7492 0.6282 0.4249 0.7320 0.6319 0.3799 0.2871 0.6496 0.4574 0.7375 0.7142 0.4350 0.5443 0.7452 0.6870 0.2283 0.3408 0.2054 0.1008 0.1345 0.3454 0.6736 0.7440 0.6841 0.6832 0.7376 0.2948 0.3199 0.7496 0.5853 0.1541 0.0938 0.5418 0.1631 0.1814 0.1555 0.1259 0.2105 0.7378</array>
  <array dataType="xsd:double" dictRef="cc:depolarU" units="nonSI:amu" size="153">0.8523 0.8570 0.8562 0.8551 0.8570 0.8571 0.8381 0.8547 0.8417 0.8539 0.8271 0.8556 0.7637 0.8557 0.8181 0.7563 0.4924 0.8452 0.6483 0.6261 0.8444 0.8169 0.8483 0.3882 0.4545 0.8510 0.6527 0.8486 0.6355 0.8500 0.6360 0.8435 0.8379 0.2338 0.5429 0.8116 0.8507 0.6113 0.8462 0.6546 0.5071 0.5701 0.5161 0.6647 0.8569 0.7940 0.3794 0.8557 0.7272 0.7949 0.6422 0.6405 0.3992 0.2526 0.0528 0.8149 0.2742 0.0917 0.4413 0.1779 0.4399 0.3452 0.8431 0.8406 0.7568 0.1760 0.5278 0.3645 0.8277 0.8465 0.2453 0.5880 0.2025 0.6971 0.2157 0.7616 0.8421 0.6659 0.4767 0.8571 0.7785 0.1869 0.8554 0.2985 0.4541 0.6262 0.6232 0.3685 0.2568 0.6896 0.5161 0.2454 0.6167 0.7148 0.6310 0.4206 0.2718 0.3357 0.5443 0.2043 0.7140 0.1886 0.8524 0.5131 0.8201 0.7884 0.8220 0.8571 0.6482 0.8427 0.7523 0.8261 0.5663 0.6786 0.8567 0.7716 0.5964 0.8453 0.7744 0.5506 0.4461 0.7876 0.6277 0.8489 0.8333 0.6063 0.7049 0.8540 0.8145 0.3717 0.5084 0.3408 0.1831 0.2370 0.5135 0.8050 0.8532 0.8124 0.8118 0.8490 0.4554 0.4848 0.8569 0.7384 0.2671 0.1715 0.7028 0.2805 0.3070 0.2691 0.2236 0.3477 0.8491</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="53" columns="3">
<arrayList>
  <array dataType="xsd:integer" dictRef="cc:serial" units="SI:none" size="53">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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
  <array dataType="xsd:integer" dictRef="g:elementType" units="SI:none" size="53">6 6 6 6 6 6 8 6 6 6 6 6 6 6 1 6 6 8 8 6 6 8 6 6 6 6 6 6 17 7 6 8 7 1 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="53">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 15.99491 14.00307 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 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">4662.3158 49189.1121 50275.2382</array>
</property>
<property dictRef="cc:eigenvectors">
  <matrix rows="3" columns="3" dataType="xsd:double">0.99999 -0.00370 0.00199 0.00367 0.99986 0.01634 -0.00205 -0.01633 0.99986</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">0.01858 0.00176 0.00172</array>
</property>
<property dictRef="cc:rotationalConstants">
  <array dataType="xsd:double" units="SI:GHz" size="3">0.38709 0.03669 0.03590</array>
</property>
<property dictRef="cc:vibrationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="153">3.58 15.12 17.66 31.40 44.07 47.61 61.59 71.17 83.59 101.41 118.36 122.79 140.50 157.40 176.01 231.03 279.35 307.25 348.01 368.72 389.69 399.99 408.54 443.45 468.49 495.67 531.05 536.19 570.51 618.79 640.04 654.00 665.32 679.04 727.08 744.32 751.12 785.26 804.37 823.22 845.20 857.17 890.51 900.99 908.10 972.72 982.76 994.80 1010.32 1035.20 1092.86 1106.26 1124.66 1136.78 1148.38 1156.31 1222.20 1238.89 1261.50 1281.13 1297.52 1318.43 1345.62 1353.00 1369.23 1390.36 1428.69 1455.25 1463.09 1488.37 1500.68 1545.04 1565.95 1568.29 1570.74 1577.21 1584.87 1597.31 1602.86 1603.88 1608.18 1621.96 1655.06 1667.59 1704.75 1717.11 1729.82 1735.32 1739.81 1750.87 1756.32 1775.99 1804.29 1838.69 1858.41 1859.26 1884.89 1899.16 1907.92 1919.90 1950.68 1964.64 2021.39 2045.91 2047.73 2080.26 2086.20 2092.14 2121.37 2121.70 2199.29 2207.36 2234.87 2261.57 2322.04 2331.69 2337.25 2344.71 2395.60 2401.68 2408.88 2487.90 2536.63 2573.69 2579.11 2591.11 2594.47 2616.83 2619.73 2828.46 2852.18 2911.31 4686.66 4700.19 4714.25 4764.84 4790.22 4831.11 4841.48 4846.92 4855.62 4869.13 4873.96 4877.47 4883.72 4884.69 4896.23 4900.47 4907.61 4923.48 5484.69 5565.04 5651.77</array>
</property>
<property dictRef="cc:Energy_ZPVE">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.443368</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.470501</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnthalpy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.471446</scalar>
</property>
<property dictRef="cc:thermalCorrectionToGibbsEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.376510</scalar>
</property>
<property dictRef="cc:Energy_0K">
  <scalar dataType="xsd:double" units="nonSI:hartree">-1863.374233</scalar>
</property>
<property dictRef="cc:Energy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-1863.347100</scalar>
</property>
<property dictRef="cc:Enthalpy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-1863.346156</scalar>
</property>
<property dictRef="cc:GibbsEnergy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-1863.441091</scalar>
</property>
<property dictRef="cc:Entropy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree.K-1">3.184136D-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">RevisionA2.0</scalar>
</parameter>
<parameter dictRef="cc:Owner">
  <scalar dataType="xsd:string">retrievium</scalar>
</parameter>
</parameterList>
<propertyList>
<property dictRef="cc:runDate">
  <scalar dataType="xsd:runDate">12-Jan-2021</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">DUDE c1ccc(cc1)Oc2cccc(c2)[C@@H](CC(=O)OCC(=O)c3ccc(cc3)Cl)NC(=O)N C03286291</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 24 H 21 N 2 O 5 Cl 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 24 H 21 N 2 O 5 Cl 1" />
<property dictRef="cc:PointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<atomArray>
  <atom id="a1" elementType="C" x3="-8.6180904973" y3="-1.1904777930" z3="2.2053956132" />
  <atom id="a2" elementType="C" x3="-8.6660123587" y3="-2.3157067388" z3="1.3939779269" />
  <atom id="a3" elementType="C" x3="-7.6733445487" y3="-2.5520592817" z3="0.4629184311" />
  <atom id="a4" elementType="C" x3="-6.6181372814" y3="-1.6585350209" z3="0.3407070882" />
  <atom id="a5" elementType="C" x3="-6.5530521259" y3="-0.5337803025" z3="1.1455830584" />
  <atom id="a6" elementType="C" x3="-7.5606771408" y3="-0.3093337138" z3="2.0738114962" />
  <atom id="a7" elementType="O" x3="-5.6690995278" y3="-1.9843153265" z3="-0.5842528715" />
  <atom id="a8" elementType="C" x3="-4.7745558302" y3="-1.0467464571" z3="-1.0247515926" />
  <atom id="a9" elementType="C" x3="-5.1547953836" y3="-0.1180232246" z3="-1.9767172066" />
  <atom id="a10" elementType="C" x3="-4.2166919666" y3="0.7900269514" z3="-2.4362162208" />
  <atom id="a11" elementType="C" x3="-2.9171209180" y3="0.7678579127" z3="-1.9564640104" />
  <atom id="a12" elementType="C" x3="-2.5389041764" y3="-0.1696984269" z3="-1.0059782189" />
  <atom id="a13" elementType="C" x3="-3.4800452810" y3="-1.0789182617" z3="-0.5424557178" />
  <atom id="a14" elementType="C" x3="-1.1069557514" y3="-0.2612410014" z3="-0.4981166810" />
  <atom id="a15" elementType="H" x3="-1.1237885869" y3="-0.7247848540" z3="0.4788701973" />
  <atom id="a16" elementType="C" x3="-0.2792628339" y3="-1.1554029815" z3="-1.4400556107" />
  <atom id="a17" elementType="C" x3="1.1408010856" y3="-1.2951055845" z3="-0.9473350369" />
  <atom id="a18" elementType="O" x3="1.4627921229" y3="-1.7975749969" z3="0.0772709745" />
  <atom id="a19" elementType="O" x3="2.0171903540" y3="-0.7632849452" z3="-1.8063320876" />
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  <bond atomRefs2="a14 a15" id="a14_a15" order="S" />
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</bondArray>
<property dictRef="cml:molmass">
  <scalar dataType="xsd:double" units="unit:dalton" xmlns:unit="http://www.xml-cml.org/unit/si/">452.113900</scalar>
</property>
</molecule>
<module dictRef="retrievium:molecularDescriptors">
<propertyList>
<property dictRef="retrievium:atomTypes">
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  <atomType id="a32" elementType="O" type="4" valence="1" />
  <atomType id="a29" elementType="Cl" type="4" valence="1" />
</atomTypeList>
</property>
<property dictRef="retrievium:atomTypeCount">
<atomTypeList>
  <atomType elementType="C" type="57" valence="3" count="1" />
  <atomType elementType="C" type="39" valence="4" count="1" />
  <atomType elementType="C" type="34" valence="3" count="1" />
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  <atomType elementType="C" type="33" valence="3" count="1" />
  <atomType elementType="C" type="30" valence="3" count="3" />
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  <atomType elementType="C" type="24" valence="3" count="2" />
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  <atomType elementType="H" type="4" valence="1" count="18" />
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  <atomType elementType="N" type="9" valence="3" count="1" />
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  <atomType elementType="O" type="4" valence="1" count="3" />
  <atomType elementType="Cl" type="4" valence="1" count="1" />
</atomTypeList>
</property>
<property dictRef="retrievium:Energy_nuclear_atomic">
<energy_nuclear_atomicList>
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</energy_nuclear_atomicList>
</property>
<property dictRef="retrievium:Density_atomic">
<density_atomicList>
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</property>
<property dictRef="retrievium:FunctionalGroups">
<functionalGroupList>
<functionalGroup>
  <numFuncGroup count="1" />
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a14" elementType="C" type="39" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a17" elementType="C" type="34" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a43" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a44" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a11" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a13" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a23" elementType="C" type="24" valence="3" density="3.281310" />
  <bondedAtom id="a21" elementType="C" type="30" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a24" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a28" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a1" elementType="C" type="19" valence="3" density="3.281499" />
  <bondedAtom id="a2" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a6" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a34" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
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  <bondedAtom id="a1" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a3" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a35" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a3" elementType="C" type="19" valence="3" density="3.281675" />
  <bondedAtom id="a4" elementType="C" type="30" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a2" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a36" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a5" elementType="C" type="19" valence="3" density="3.281397" />
  <bondedAtom id="a4" elementType="C" type="30" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a6" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a37" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a6" elementType="C" type="19" valence="3" density="3.282268" />
  <bondedAtom id="a1" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a5" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a38" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a9" elementType="C" type="19" valence="3" density="3.282095" />
  <bondedAtom id="a8" elementType="C" type="30" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a10" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a39" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a10" elementType="C" type="19" valence="3" density="3.282208" />
  <bondedAtom id="a9" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a11" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a40" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a11" elementType="C" type="19" valence="3" density="3.281782" />
  <bondedAtom id="a12" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a10" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a41" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a13" elementType="C" type="19" valence="3" density="3.282304" />
  <bondedAtom id="a8" elementType="C" type="30" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a12" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a42" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
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  <bondedAtom id="a25" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a47" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
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  <bondedAtom id="a48" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a27" elementType="C" type="19" valence="3" density="3.281847" />
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  <bondedAtom id="a28" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a49" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a28" elementType="C" type="19" valence="3" density="3.282370" />
  <bondedAtom id="a23" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a27" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a50" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a51" elementType="H" type="5" valence="1" density="0.406455" />
  <bondedAtom id="a30" elementType="N" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a52" elementType="H" type="5" valence="1" density="0.405568" />
  <bondedAtom id="a33" elementType="N" type="9" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a53" elementType="H" type="5" valence="1" density="0.407962" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a15" elementType="H" type="4" valence="1" density="0.430806" />
  <bondedAtom id="a14" elementType="C" type="39" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a34" elementType="H" type="4" valence="1" density="0.426718" />
  <bondedAtom id="a1" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a35" elementType="H" type="4" valence="1" density="0.427543" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a36" elementType="H" type="4" valence="1" density="0.423160" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a37" elementType="H" type="4" valence="1" density="0.421697" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a38" elementType="H" type="4" valence="1" density="0.427195" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a39" elementType="H" type="4" valence="1" density="0.423091" />
  <bondedAtom id="a9" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a40" elementType="H" type="4" valence="1" density="0.427090" />
  <bondedAtom id="a10" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a41" elementType="H" type="4" valence="1" density="0.425258" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a42" elementType="H" type="4" valence="1" density="0.422491" />
  <bondedAtom id="a13" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a43" elementType="H" type="4" valence="1" density="0.420438" />
  <bondedAtom id="a16" elementType="C" type="25" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a44" elementType="H" type="4" valence="1" density="0.424180" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a45" elementType="H" type="4" valence="1" density="0.424457" />
  <bondedAtom id="a20" elementType="C" type="33" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a46" elementType="H" type="4" valence="1" density="0.427446" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a47" elementType="H" type="4" valence="1" density="0.421826" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a48" elementType="H" type="4" valence="1" density="0.422025" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a49" elementType="H" type="4" valence="1" density="0.422134" />
  <bondedAtom id="a27" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="13" />
  <centralAtom id="a50" elementType="H" type="4" valence="1" density="0.427669" />
  <bondedAtom id="a28" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a30" elementType="N" type="19" valence="3" density="3.897937" />
  <bondedAtom id="a14" elementType="C" type="39" valence="4" bondType="-" Ring="F" />
  <bondedAtom id="a31" elementType="C" type="33" valence="3" bondType="-" Ring="F" />
  <bondedAtom id="a51" elementType="H" type="5" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a33" elementType="N" type="9" valence="3" density="3.898314" />
  <bondedAtom id="a31" elementType="C" type="33" valence="3" bondType="-" Ring="F" />
  <bondedAtom id="a52" elementType="H" type="5" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a53" elementType="H" type="5" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a7" elementType="O" type="12" valence="2" density="4.535578" />
  <bondedAtom id="a4" elementType="C" type="30" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a8" elementType="C" type="30" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a19" elementType="O" type="12" valence="2" density="4.537743" />
  <bondedAtom id="a17" elementType="C" type="34" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a20" elementType="C" type="33" valence="4" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a18" elementType="O" type="4" valence="1" density="4.544220" />
  <bondedAtom id="a17" elementType="C" type="34" valence="3" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a22" elementType="O" type="4" valence="1" density="4.543329" />
  <bondedAtom id="a21" elementType="C" type="30" valence="3" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a32" elementType="O" type="4" valence="1" density="4.542855" />
  <bondedAtom id="a31" elementType="C" type="33" valence="3" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a29" elementType="Cl" type="4" valence="1" density="10.459289" />
  <bondedAtom id="a26" elementType="C" type="57" valence="3" bondType="-" Ring="F" />
</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">157.322066 33.594821 41.334105</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:Size">
  <scalar dataType="xsd:double" units="nonSI:bohr">60.226853</scalar>
</property>
<property dictRef="retrievium:NumberOfRingAtoms">
  <scalar dataType="xsd:double" units="nonSI:none">25</scalar>
</property>
<property dictRef="retrievium:RingAtoms">
<table tableType="columnBased" rows="2" columns="2">
<arrayList>
  <array dataType="xsd:integer" dictRef="retrievium:RingAtomsList" size="2">6 8</array>
  <array dataType="xsd:string" dictRef="retrievium:RingAtomsCount" size="2">23 2</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:CoulombMatrixNuclear">
<matrix rows="53" columns="53" matrixType="squareSymmetricLT" dataType="xsd:double" units="nonSI:hartree" delimiter="|">
|36.858105|
|13.724021|36.858105|
|7.922080|13.791147|36.858105|
|6.867085|7.954909|13.724205|36.858105|
|7.897426|6.864584|7.913969|13.758699|36.858105|
|13.777693|7.972705|6.893319|7.970678|13.722393|36.858105|
|4.605673|5.282669|8.170864|13.959577|7.857744|5.194691|73.516695|
|3.792875|4.006928|5.307747|8.023397|6.678576|4.501820|24.744544|36.858105|
|3.441892|3.567209|4.463095|6.059200|5.527836|4.040339|14.202283|13.772308|36.858105|
|2.844948|2.868291|3.393049|4.316974|4.255506|3.329836|9.308913|7.995347|13.763733|36.858105|
|2.600696|2.597639|3.031252|3.820643|3.845859|3.051830|8.206605|6.905331|7.915440|13.750081|36.858105|
|2.740809|2.752365|3.257747|4.190153|4.169546|3.232930|9.297478|7.932356|6.826431|7.922800|13.728839|36.858105|
|3.268910|3.358562|4.180623|5.753445|5.368963|3.881479|14.294410|13.786531|7.920343|6.900350|7.960575|13.722436|36.858105|
|2.370404|2.363997|2.713496|3.314781|3.344953|2.742051|6.943652|5.029716|4.418178|4.997389|7.493811|12.515877|7.588579|36.858105|
|2.472568|2.454213|2.801652|3.417206|3.480551|2.867071|7.004730|4.809010|4.003110|4.222129|5.648464|8.965061|7.348591|17.614646|0.500000|
|2.093239|2.133693|2.454400|2.884912|2.795717|2.343483|6.135445|4.218658|3.799832|4.230246|5.763877|7.610408|5.729200|12.369725|0.247243|36.858105|
|1.857477|1.879857|2.113347|2.419552|2.378414|2.056471|4.941028|3.217386|2.936753|3.207877|4.085686|4.950203|4.102515|7.575987|0.193387|12.619545|36.858105|
|1.845800|1.862724|2.076258|2.355849|2.327509|2.035129|4.726815|2.986749|2.671986|2.831387|3.483851|4.277262|3.785014|6.248547|0.187062|7.944959|16.066284|73.516695|
|1.674791|1.691895|1.883909|2.130162|2.101003|1.841695|4.298958|2.784149|2.644795|2.951125|3.685795|4.084745|3.372060|5.563782|0.136228|8.077990|14.243829|15.260711|73.516695|
|1.521495|1.529818|1.679631|1.872330|1.860746|1.660992|3.699001|2.337514|2.227479|2.445787|2.944790|3.209389|2.759254|4.159603|0.108766|5.196324|8.133950|12.791818|24.197755|36.858105|
|1.499937|1.488580|1.616619|1.807588|1.831463|1.649069|3.509367|2.221693|2.135451|2.363056|2.847633|3.057172|2.607447|3.954058|0.104654|4.372941|6.079843|10.287311|14.068429|12.503592|36.858105|
|1.592406|1.568042|1.702962|1.926238|1.975902|1.770672|3.731165|2.399881|2.322477|2.615516|3.223002|3.431979|2.839984|4.534697|0.117308|4.671027|6.027588|9.780765|12.830759|8.055945|15.932104|73.516695|
|1.362299|1.348780|1.448962|1.599558|1.624881|1.485415|3.061892|1.902623|1.834120|2.000106|2.337735|2.481748|2.184522|3.055662|0.083139|3.281869|4.242106|7.668042|8.949839|7.359178|12.759183|14.413671|36.858105|
|1.325919|1.301762|1.386412|1.528872|1.570806|1.448926|2.890642|1.791661|1.739407|1.898049|2.197702|2.303193|2.035537|2.774963|0.075924|2.842888|3.461493|6.258754|6.934109|4.943783|7.689962|12.166444|13.680914|36.858105|
|1.220386|1.197874|1.266999|1.383924|1.420879|1.323826|2.596299|1.589785|1.545934|1.669474|1.896734|1.977597|1.781072|2.319558|0.064049|2.371630|2.811315|5.141503|5.508532|3.810913|5.068512|8.134951|7.901869|13.805269|36.858105|
|1.158858|1.144269|1.210861|1.313279|1.337184|1.247764|2.468627|1.499444|1.453407|1.556602|1.753967|1.835266|1.672479|2.136036|0.059201|2.230999|2.657836|4.905841|5.216874|3.673775|4.472321|6.819596|6.884101|7.990469|13.747960|36.858105|
|1.181039|1.173932|1.249702|1.354715|1.367509|1.268683|2.567509|1.559219|1.504021|1.607667|1.817961|1.916623|1.747913|2.249363|0.062249|2.416992|2.954170|5.481001|5.903980|4.375453|5.016652|7.114066|7.899177|6.868746|7.898072|13.778330|36.858105|
|1.276436|1.271654|1.364305|1.490383|1.500353|1.378197|2.852155|1.749072|1.681206|1.809759|2.079148|2.209867|1.987479|2.659044|0.073026|2.923287|3.740404|6.903580|7.779229|6.412596|7.524861|9.383856|13.697521|7.943561|6.867264|7.988098|13.768386|36.858105|
|1.056832|1.042782|1.095849|1.178544|1.200293|1.130455|2.198181|1.322110|1.285140|1.365411|1.514873|1.575490|1.455699|1.793003|0.049904|1.856054|2.146291|3.959838|4.124407|2.767599|3.177136|5.077160|4.229761|4.784342|7.051733|10.969995|7.058765|4.782812|448.794386|
|2.153125|2.106530|2.351000|2.816614|2.940161|2.494182|5.619695|3.938903|3.738756|4.436016|6.489018|7.667199|5.160956|13.141465|0.256367|7.833899|6.631408|9.834122|10.058902|4.418650|4.621625|10.465746|3.471603|3.229429|2.625416|2.347399|2.427558|2.883988|15.599056|53.358707|
|2.209771|2.112177|2.308912|2.764317|3.003623|2.598483|5.287452|3.601261|3.421905|3.932720|5.240288|5.922100|4.515414|7.804382|0.204278|5.163717|4.802367|7.972232|7.526258|3.655935|4.065788|9.259548|3.255432|3.187967|2.625261|2.306575|2.324781|2.692125|15.499787|18.991801|36.858105|
|2.500493|2.348821|2.554162|3.111388|3.504409|3.014936|5.806636|3.917825|3.610076|3.965189|5.021889|5.928721|4.918735|6.885158|0.205014|4.505505|4.088960|7.095140|6.252525|3.088654|3.334151|7.130634|2.786856|2.746213|2.332777|2.079093|2.091034|2.375890|14.252144|11.503769|15.858134|73.516695|
|1.946369|1.854777|1.994372|2.327751|2.522905|2.251855|4.379634|2.894496|2.834326|3.257352|4.089454|4.259022|3.426574|5.227138|0.137301|4.094177|4.102058|6.884810|6.966526|3.596680|4.316254|10.387253|3.549051|3.657809|2.966357|2.520427|2.476643|2.842732|16.814940|11.275730|13.887180|14.972606|53.358707|
|17.722779|8.889320|5.637737|4.949351|5.626476|8.908847|6.499239|3.133919|2.911744|2.484471|2.294387|2.397268|2.778588|2.117418|0.061329|1.884852|1.696793|3.010115|2.741103|1.413945|1.401008|2.638218|1.282976|1.255136|1.161991|1.104434|1.121596|1.205174|8.131629|2.660151|2.021201|4.044185|2.460250|0.500000|
|8.901422|17.711579|8.956871|5.657988|4.947207|5.657908|7.598025|3.351448|3.047745|2.511433|2.289879|2.410172|2.876558|2.108585|0.060665|1.937498|1.726928|3.050868|2.782924|1.425534|1.384303|2.575942|1.262766|1.218981|1.127750|1.082004|1.110600|1.197779|7.955652|2.576177|1.891803|3.696200|2.288260|0.214135|0.500000|
|5.625524|8.871229|17.734405|8.962033|5.652240|4.964136|13.461839|4.939076|4.198120|3.223616|2.887458|3.097205|3.940175|2.605035|0.074197|2.424777|2.088680|3.640025|3.320132|1.663788|1.584534|2.943354|1.421344|1.352087|1.237657|1.189344|1.233550|1.347106|8.648940|3.050418|2.165148|4.182654|2.559753|0.123684|0.214218|0.500000|
|5.633582|4.950645|5.631725|8.895176|17.755396|8.904739|12.547825|7.352339|6.136878|4.929325|4.564795|4.987841|6.289727|3.887347|0.111886|3.101489|2.606903|4.502565|4.072742|2.013242|1.998781|3.885809|1.756783|1.702201|1.527389|1.426421|1.455188|1.604886|10.210710|4.676972|3.571630|7.640088|3.982484|0.123977|0.107477|0.124289|0.500000|
|8.923423|5.657010|4.962338|5.669565|8.953415|17.714231|7.452904|3.894839|3.609489|3.121685|2.912766|3.052772|3.512290|2.645434|0.076918|2.240101|1.991230|3.513725|3.189331|1.630153|1.638157|3.144422|1.482703|1.458853|1.335342|1.252605|1.265506|1.369900|9.128322|3.362648|2.637924|5.507366|3.147328|0.214625|0.124184|0.107711|0.216185|0.500000|
|3.610495|3.806006|4.749803|6.090061|5.392804|4.111541|12.952011|8.940213|17.731478|8.862010|5.623884|4.928998|5.646945|3.537103|0.091095|3.151030|2.529341|4.141193|4.116986|1.986883|1.909946|3.661669|1.664754|1.587355|1.424540|1.344719|1.387991|1.537978|9.628293|4.219193|2.900895|5.440687|3.373371|0.084771|0.090713|0.124861|0.153898|0.100646|0.500000|
|2.611537|2.619006|3.017368|3.671211|3.661454|3.003686|7.508387|5.672823|8.939571|17.715160|8.926654|5.642046|4.966015|4.075698|0.096971|3.600903|2.848942|4.480280|4.810043|2.279708|2.220564|4.362376|1.900198|1.817004|1.607618|1.498397|1.540590|1.722919|10.608461|5.247346|3.491926|6.150232|4.122140|0.064399|0.064639|0.080163|0.114655|0.079409|0.213794|0.500000|
|2.298522|2.277872|2.594125|3.157025|3.223119|2.664249|6.511803|4.970440|5.641493|8.923552|17.735993|8.919106|5.655908|6.934958|0.142253|5.627940|4.177293|6.189037|7.038931|3.150498|3.099422|6.379410|2.513072|2.370887|2.025732|1.856487|1.917171|2.203550|12.782752|9.808049|5.609646|8.796126|6.228452|0.057289|0.056538|0.069012|0.104603|0.071988|0.123829|0.215573|0.500000|
|3.292381|3.405935|4.216400|5.603053|5.167080|3.844971|13.152554|8.984676|5.656041|4.966446|5.641154|8.860871|17.714909|7.016350|0.222380|5.544728|4.192815|7.223134|5.930767|2.773724|2.606148|4.972928|2.199908|2.040882|1.792248|1.692206|1.775291|2.016843|11.832998|6.468619|4.272495|8.448419|4.448914|0.077931|0.081425|0.111007|0.160360|0.096304|0.124694|0.107750|0.123915|0.500000|
|2.175554|2.256651|2.637557|3.081227|2.892802|2.407643|6.739972|4.515702|3.889375|4.085565|5.180875|7.006350|6.157170|8.866758|0.217113|17.593818|9.018381|12.556324|10.967967|4.400315|3.660604|6.701063|2.887750|2.515580|2.148032|2.053073|2.234039|2.657468|13.923456|7.717573|4.218481|6.987130|4.633837|0.054091|0.057019|0.073460|0.087295|0.062958|0.090089|0.095653|0.131886|0.175015|0.500000|
|1.993835|2.037175|2.339602|2.729557|2.635315|2.220788|5.809674|4.036289|3.859827|4.507500|6.181394|6.954419|5.101230|8.773297|0.173908|17.607809|8.918511|10.452856|14.185814|5.031793|4.214638|8.023621|3.176238|2.761834|2.311024|2.175172|2.353234|2.835961|14.575797|9.490353|4.658589|7.105854|5.279634|0.050021|0.051608|0.064556|0.080851|0.059022|0.089406|0.109149|0.178854|0.129176|0.301422|0.500000|
|1.509952|1.522802|1.669345|1.848160|1.828774|1.639146|3.639903|2.263509|2.123449|2.282999|2.707080|3.013419|2.673459|3.872891|0.105941|4.795947|7.618653|14.397630|16.539458|17.644860|8.850775|10.972215|6.693529|4.568789|3.681996|3.683248|4.533711|6.611688|22.480451|5.341985|3.350227|5.199931|4.412762|0.039031|0.039537|0.046067|0.054552|0.044588|0.052853|0.058771|0.078430|0.076378|0.119432|0.122877|0.500000|
|1.425577|1.438135|1.575602|1.741963|1.722877|1.545911|3.436707|2.159241|2.087710|2.296025|2.711220|2.870193|2.491844|3.535097|0.091374|4.389615|5.990802|9.346674|16.959907|17.603780|8.905872|11.167846|6.639979|4.584685|3.680629|3.654913|4.449507|6.410252|22.337829|5.077510|3.136899|4.778309|4.264823|0.036910|0.037407|0.043567|0.051432|0.042107|0.052249|0.060310|0.081077|0.068881|0.106626|0.125083|0.300252|0.500000|
|1.383534|1.350185|1.436411|1.594270|1.652580|1.522833|3.005012|1.876923|1.830903|2.015076|2.349690|2.445806|2.136438|2.952262|0.080286|2.930526|3.480905|6.195948|6.856977|4.577716|7.192469|13.753912|8.937686|17.763272|8.944325|5.670138|4.953399|5.657461|31.654991|4.858490|3.625551|5.445061|5.978010|0.036357|0.034983|0.038700|0.050137|0.042806|0.046264|0.053651|0.071121|0.059060|0.071093|0.079199|0.114556|0.115721|0.500000|
|1.190177|1.162883|1.223311|1.333871|1.377264|1.291163|2.484555|1.517452|1.481707|1.598209|1.802030|1.865692|1.687470|2.157414|0.059677|2.166552|2.504140|4.563453|4.823157|3.200636|4.127954|7.030159|5.625558|8.909950|17.755021|8.918216|5.635512|4.952012|53.901703|3.335931|2.502715|3.993614|3.904669|0.031594|0.030435|0.033099|0.041120|0.036356|0.038084|0.042946|0.053438|0.047051|0.054736|0.058779|0.085748|0.085944|0.214568|0.500000|
|1.127907|1.125123|1.196379|1.288822|1.294660|1.204602|2.440931|1.471606|1.418376|1.505833|1.687231|1.777969|1.638827|2.060506|0.057176|2.229189|2.689267|5.002291|5.313304|3.829540|4.080206|5.930975|5.625962|4.952919|5.633695|8.925463|17.756967|8.901618|53.928482|2.971229|2.084708|3.375103|2.979552|0.029803|0.029679|0.032925|0.038042|0.033298|0.036530|0.040137|0.049088|0.046366|0.058112|0.060408|0.112924|0.110465|0.107584|0.124165|0.500000|
|1.285895|1.289593|1.390400|1.515417|1.511742|1.383276|2.921112|1.786964|1.710390|1.833094|2.103304|2.249087|2.033478|2.705274|0.074176|3.074738|4.009025|7.404388|8.464742|7.281598|6.867382|8.550423|8.851473|5.632946|4.951205|5.689952|9.012885|17.740993|31.778103|3.881257|2.602695|4.110187|3.637950|0.033643|0.033788|0.038343|0.044731|0.037967|0.043442|0.048313|0.061493|0.057534|0.078626|0.082881|0.227885|0.213576|0.123972|0.107547|0.217137|0.500000|
|1.941848|1.911287|2.120934|2.488839|2.564356|2.212838|4.954537|3.392374|3.295951|3.926210|5.478385|5.921270|4.243198|8.993641|0.188649|7.627239|7.302579|10.146912|12.491896|5.327472|5.710269|13.854412|4.024072|3.668933|2.900365|2.573449|2.677545|3.250176|16.792091|26.048731|9.390217|10.874803|10.685817|0.049355|0.048197|0.056757|0.081394|0.060895|0.077608|0.098336|0.179742|0.109819|0.148733|0.206091|0.123899|0.123556|0.113180|0.074243|0.066156|0.088926|0.500000|
|1.790185|1.723157|1.855386|2.139326|2.276755|2.040807|4.058543|2.658005|2.606111|2.990618|3.735573|3.879996|3.136006|4.906288|0.127279|4.150924|4.408249|7.330920|7.850520|4.172892|5.374022|14.284051|4.288563|4.457777|3.453073|2.867647|2.811691|3.285858|18.646956|10.405697|9.344553|10.956700|26.008420|0.046321|0.043709|0.049089|0.072047|0.057751|0.063726|0.077948|0.117711|0.083798|0.094532|0.110581|0.101701|0.099972|0.154975|0.091482|0.067884|0.084442|0.238154|0.500000|
|1.934375|1.823484|1.935502|2.242958|2.464927|2.240229|4.137339|2.679415|2.612307|2.929094|3.529245|3.688034|3.111461|4.333156|0.119513|3.461725|3.499023|6.085455|5.909760|3.145340|3.766175|8.584578|3.267088|3.474104|2.896619|2.449916|2.367758|2.657370|16.598263|8.189668|9.596342|13.963850|26.038275|0.050288|0.045983|0.050418|0.079128|0.064784|0.064364|0.076182|0.106241|0.083736|0.082805|0.090546|0.080739|0.076973|0.116153|0.079435|0.058331|0.068883|0.156003|0.314952|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">1861.706797</scalar>
</property>
<property dictRef="retrievium:Energy_Vne">
  <scalar dataType="xsd:double" units="nonSI:hartree">-10496.726203</scalar>
</property>
<property dictRef="retrievium:Energy_Coulomb">
  <scalar dataType="xsd:double" units="nonSI:hartree">3927.655166</scalar>
</property>
<property dictRef="retrievium:Energy_Exchange">
  <scalar dataType="xsd:double" units="nonSI:hartree">-214.456563</scalar>
</property>
<property dictRef="retrievium:Energy_Electronic">
  <scalar dataType="xsd:double" units="nonSI:hartree">-4921.820803</scalar>
</property>
<property dictRef="retrievium:Energy_NucRep">
  <scalar dataType="xsd:double" units="nonSI:hartree">3058.003165</scalar>
</property>
<property dictRef="retrievium:Energy_Total">
  <scalar dataType="xsd:double" units="nonSI:hartree">-1863.817638</scalar>
</property>
<property dictRef="retrievium:Virial">
  <scalar dataType="xsd:double" units="nonSI:hartree">2.001134</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">3D44400000000015</scalar>
</property>
<property dictRef="retrievium:DET_MGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">44E63A6DDD8D8F17</scalar>
</property>
<property dictRef="retrievium:DET_MG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">44681CAB3E6E2A67</scalar>
</property>
<property dictRef="retrievium:DET_RGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">420E29781FFFFFFD</scalar>
</property>
<property dictRef="retrievium:DET_RGvalvar">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">37F4B06D38D5E980</scalar>
</property>
<property dictRef="retrievium:DET_RGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">43F4894E88F2F10A</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:Determinants -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
</module> <!-- End of cc:jobList -->
</module>