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<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">Version2.0</scalar>
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<property dictRef="cc:date">
  <scalar dataType="xsd:date">2020-07-18T20:16:06Z</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">18-May-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 Cc1ccc(c(c1)C)NC(=O)C2=C([NH+]=C3N([C@@H]2c4ccc(cc4)NC(=O)C(C)(C)CCl)CCCS3)C C35337652</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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<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
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<property dictRef="cc:frameWorkGroup">
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<property dictRef="cc:degreeOfFreedom">
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<property dictRef="cc:pointGroup">
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<property dictRef="cc:basiscount">
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</property>
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</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
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</property>
<property dictRef="retrievium:initialCanonicalSMILES">
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</property>
<property dictRef="retrievium:initialIsomericSMILES">
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</property>
<property dictRef="retrievium:initialStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=CTUJRPPVSAEICC-XMMPIXPASA-O</scalar>
</property>
<property dictRef="retrievium:initialStdInChI">
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</property>
<property dictRef="retrievium:initialInChI">
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</module>
</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
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  <atom id="a61" elementType="H" x3="6.8189991855" y3="0.8727823826" z3="-1.0232058599" />
  <atom id="a62" elementType="H" x3="-2.9255352815" y3="-2.5994208385" z3="-3.0233502909" />
  <atom id="a63" elementType="H" x3="-1.2641540762" y3="-2.2897009027" z3="-2.5597573838" />
  <atom id="a64" elementType="H" x3="-1.464026824" y3="-4.6119895067" z3="-3.2279478884" />
  <atom id="a65" elementType="H" x3="-1.0919744465" y3="-4.5226551626" z3="-1.5207576628" />
  <atom id="a66" elementType="H" x3="-3.8257534919" y3="-5.0425406535" z3="-2.7879664892" />
  <atom id="a67" elementType="H" x3="-2.8814929034" y3="-6.1808828952" z3="-1.8419430788" />
  <atom id="a68" elementType="H" x3="-5.3985813509" y3="-0.8483729142" z3="2.3966875611" />
  <atom id="a69" elementType="H" x3="-4.0077287111" y3="-1.2900147137" z3="3.3799320885" />
  <atom id="a70" elementType="H" x3="-4.1590277016" y3="0.3473381776" z3="2.7878707012" />
</atomArray>
<formula formalCharge="1" concise="C 28 H 34 N 4 O 2 S 1 Cl 1" />
<elementList>
  <elementType id="C" count="28" />
  <elementType id="H" count="34" />
  <elementType id="N" count="4" />
  <elementType id="O" count="2" />
  <elementType id="S" count="1" />
  <elementType id="Cl" count="1" />
</elementList>
<propertyList>
<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
  <scalar dataType="xsd:string">Cc1ccc(c(c1)C)NC(=O)C2=C([NH+]=C3N([C@@H]2c4ccc(cc4)NC(=O)C(C)(C)CCl)CCCS3)C</scalar>
</property>
<property dictRef="cc:frameWorkGroup">
  <scalar dataType="xsd:string">C01[X(C28H34Cl1N4O2S1)]</scalar>
</property>
<property dictRef="cc:degreeOfFreedom">
  <scalar dataType="xsd:string">204</scalar>
</property>
<property dictRef="cc:pointGroup">
  <scalar dataType="xsd:string">C01</scalar>
</property>
<property dictRef="cc:basiscount">
  <scalar dataType="xsd:integer">616</scalar>
</property>
</propertyList>
<bondArray>
  <bond atomRefs2="a2 a1" id="a2_a1" order="S" />
  <bond atomRefs2="a1 a39" id="a1_a39" order="S" />
  <bond atomRefs2="a1 a40" id="a1_a40" order="S" />
  <bond atomRefs2="a1 a41" id="a1_a41" order="S" />
  <bond atomRefs2="a2 a3" id="a2_a3" order="A" />
  <bond atomRefs2="a2 a7" id="a2_a7" order="A" />
  <bond atomRefs2="a3 a4" id="a3_a4" order="A" />
  <bond atomRefs2="a3 a42" id="a3_a42" order="S" />
  <bond atomRefs2="a4 a5" id="a4_a5" order="A" />
  <bond atomRefs2="a4 a43" id="a4_a43" order="S" />
  <bond atomRefs2="a5 a6" id="a5_a6" order="A" />
  <bond atomRefs2="a9 a5" id="a9_a5" order="S" />
  <bond atomRefs2="a6 a7" id="a6_a7" order="A" />
  <bond atomRefs2="a6 a8" id="a6_a8" order="S" />
  <bond atomRefs2="a7 a44" id="a7_a44" order="S" />
  <bond atomRefs2="a8 a45" id="a8_a45" order="S" />
  <bond atomRefs2="a8 a46" id="a8_a46" order="S" />
  <bond atomRefs2="a8 a47" id="a8_a47" order="S" />
  <bond atomRefs2="a9 a10" id="a9_a10" order="S" />
  <bond atomRefs2="a9 a48" id="a9_a48" order="S" />
  <bond atomRefs2="a11 a10" id="a11_a10" order="D" />
  <bond atomRefs2="a10 a12" id="a10_a12" order="S" />
  <bond atomRefs2="a12 a13" id="a12_a13" order="D" />
  <bond atomRefs2="a12 a18" id="a12_a18" order="S" />
  <bond atomRefs2="a14 a13" id="a14_a13" order="S" />
  <bond atomRefs2="a13 a38" id="a13_a38" order="S" />
  <bond atomRefs2="a14 a15" id="a14_a15" order="S" />
  <bond atomRefs2="a14 a16" id="a14_a16" order="A" />
  <bond atomRefs2="a17 a16" id="a17_a16" order="A" />
  <bond atomRefs2="a37 a16" id="a37_a16" order="A" />
  <bond atomRefs2="a17 a18" id="a17_a18" order="S" />
  <bond atomRefs2="a17 a34" id="a17_a34" order="S" />
  <bond atomRefs2="a18 a19" id="a18_a19" order="S" />
  <bond atomRefs2="a20 a18" id="a20_a18" order="S" />
  <bond atomRefs2="a20 a21" id="a20_a21" order="A" />
  <bond atomRefs2="a20 a25" id="a20_a25" order="A" />
  <bond atomRefs2="a21 a22" id="a21_a22" order="A" />
  <bond atomRefs2="a21 a49" id="a21_a49" order="S" />
  <bond atomRefs2="a22 a23" id="a22_a23" order="A" />
  <bond atomRefs2="a22 a50" id="a22_a50" order="S" />
  <bond atomRefs2="a23 a24" id="a23_a24" order="A" />
  <bond atomRefs2="a26 a23" id="a26_a23" order="S" />
  <bond atomRefs2="a24 a25" id="a24_a25" order="A" />
  <bond atomRefs2="a24 a51" id="a24_a51" order="S" />
  <bond atomRefs2="a25 a52" id="a25_a52" order="S" />
  <bond atomRefs2="a26 a27" id="a26_a27" order="S" />
  <bond atomRefs2="a26 a53" id="a26_a53" order="S" />
  <bond atomRefs2="a28 a27" id="a28_a27" order="D" />
  <bond atomRefs2="a27 a29" id="a27_a29" order="S" />
  <bond atomRefs2="a29 a30" id="a29_a30" order="S" />
  <bond atomRefs2="a29 a31" id="a29_a31" order="S" />
  <bond atomRefs2="a29 a32" id="a29_a32" order="S" />
  <bond atomRefs2="a30 a54" id="a30_a54" order="S" />
  <bond atomRefs2="a30 a55" id="a30_a55" order="S" />
  <bond atomRefs2="a30 a56" id="a30_a56" order="S" />
  <bond atomRefs2="a31 a57" id="a31_a57" order="S" />
  <bond atomRefs2="a31 a58" id="a31_a58" order="S" />
  <bond atomRefs2="a31 a59" id="a31_a59" order="S" />
  <bond atomRefs2="a33 a32" id="a33_a32" order="S" />
  <bond atomRefs2="a32 a60" id="a32_a60" order="S" />
  <bond atomRefs2="a32 a61" id="a32_a61" order="S" />
  <bond atomRefs2="a34 a35" id="a34_a35" order="S" />
  <bond atomRefs2="a34 a62" id="a34_a62" order="S" />
  <bond atomRefs2="a34 a63" id="a34_a63" order="S" />
  <bond atomRefs2="a35 a36" id="a35_a36" order="S" />
  <bond atomRefs2="a35 a64" id="a35_a64" order="S" />
  <bond atomRefs2="a35 a65" id="a35_a65" order="S" />
  <bond atomRefs2="a37 a36" id="a37_a36" order="S" />
  <bond atomRefs2="a36 a66" id="a36_a66" order="S" />
  <bond atomRefs2="a36 a67" id="a36_a67" order="S" />
  <bond atomRefs2="a38 a68" id="a38_a68" order="S" />
  <bond atomRefs2="a38 a69" id="a38_a69" order="S" />
  <bond atomRefs2="a38 a70" id="a38_a70" order="S" />
</bondArray>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">ClCC(C(=O)Nc1ccc(cc1)[C@H]1N2CCCSC2=[NH+]C(=C1C(=O)Nc1ccc(cc1C)C)C)(C)C</scalar>
</property>
<property dictRef="retrievium:finalCanonicalSMILES">
  <scalar dataType="xsd:string">ClCC(C(=O)N[C]1[CH][CH][C]([CH][CH]1)[C@@H]1C(=C(C)[NH][C]2[N@@]1CCCS2)C(=O)N[C]1[CH][CH][C]([CH][C]1C)C)(C)C</scalar>
</property>
<property dictRef="retrievium:finalIsomericSMILES">
  <scalar dataType="xsd:string">C[C]1[CH][CH][C](NC(=O)C2=C(C)N[C]3SCCCN3[C@@H]2[C]4[CH][CH][C]([CH][CH]4)NC(=O)C(C)(C)CCl)[C](C)[CH]1</scalar>
</property>
<property dictRef="retrievium:finalStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=GNGYVPGXIZEZNB-XMMPIXPASA-N</scalar>
</property>
<property dictRef="retrievium:finalStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C28H34ClN4O2S/c1-17-7-12-22(18(2)15-17)32-25(34)23-19(3)30-27-33(13-6-14-36-27)24(23)20-8-10-21(11-9-20)31-26(35)28(4,5)16-29/h7-12,15,24,30H,6,13-14,16H2,1-5H3,(H,31,35)(H,32,34)/t24-/m1/s1</scalar>
</property>
<property dictRef="retrievium:finalInChI">
  <scalar dataType="xsd:string">InChI=1/C28H34ClN4O2S/c1-17-7-12-22(18(2)15-17)32-25(34)23-19(3)30-27-33(13-6-14-36-27)24(23)20-8-10-21(11-9-20)31-26(35)28(4,5)16-29/h7-12,15,24,30H,6,13-14,16H2,1-5H3,(H,31,35)(H,32,34)/t24-/m1/s1/f/h31-32H</scalar>
</property>
</propertyList>
</module>
<module dictRef="cc:QMEnergies">
<propertyList>
<property dictRef="cc:nucRepulsion">
  <scalar dataType="xsd:double" units="nonSI:hartree">4149.2426613148</scalar>
</property>
<property dictRef="cc:HF">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2304.4862663</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">27858.1929</scalar>
</property>
</propertyList>
<module dictRef="cc:orbitals">
<propertyList>
<property dictRef="cc:numoccOrb">
  <scalar dataType="xsd:integer" units="SI:none">139</scalar>
</property>
<property dictRef="cc:numVirtOrb">
  <scalar dataType="xsd:integer" units="SI:none">477</scalar>
</property>
<property dictRef="cc:numOrbitals">
  <scalar dataType="xsd:integer" units="SI:none">616</scalar>
</property>
<table tableType="columnBased" rows="616" columns="3">
<arrayList>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:occSymmmetry" size="139">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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</table>
<property dictRef="cc:HOMO-LUMO">
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</property>
</propertyList>
</module> <!-- End of cc:orbitals -->
<module dictRef="cc:moments">
<propertyList>
<property dictRef="cc:dipoleMomentVector">
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</property>
<property dictRef="cc:dipoleMomentTotal">
  <scalar dataType="xsd:double" units="nonSI:debye">18.1130</scalar>
</property>
<property dictRef="cc:quadrupoleMoment">
<table tableType="columnBased" rows="6" columns="2">
<arrayList>
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</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">-4.7922 36.6605 -31.8682 -19.5618 17.8332 -2.7715</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>
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</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>
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</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 dataType="xsd:double" dictRef="cc:frequency" units="SI:cm-1" size="204">8.3364 12.8709 13.6235 22.0714 23.0358 28.7822 36.4485 41.3954 46.1024 51.9039 58.9896 67.6887 75.4513 81.6419 104.8102 108.9462 119.5469 157.1787 159.5837 162.7139 170.1844 176.0338 185.1107 220.0704 223.2993 228.1696 237.3078 261.5024 272.1451 285.1410 289.0879 301.5132 302.9432 321.8731 329.4041 338.4997 373.7207 376.9549 390.5139 394.7109 399.1966 404.7326 413.2720 447.2689 458.3084 484.0120 486.8941 499.8529 514.8192 519.9585 525.1250 541.8709 569.0896 574.3984 587.8283 591.2337 603.1199 606.5369 620.5825 660.1808 670.2664 694.5307 705.3505 717.4155 725.4149 775.4940 782.6113 783.7475 794.5668 807.9576 822.9419 838.1004 849.6425 879.8018 897.9839 905.4403 920.4127 931.3267 936.6197 946.7970 965.8001 969.4960 971.5951 980.5283 996.8625 1008.2350 1012.3542 1017.9150 1040.4525 1063.5656 1081.5729 1081.8127 1089.2494 1095.3017 1104.8258 1106.7130 1112.5803 1114.4889 1127.6229 1140.3296 1168.4528 1172.5010 1174.3275 1175.8527 1190.7727 1208.9798 1224.6206 1238.6249 1242.8334 1248.1415 1251.7650 1278.8723 1288.2333 1305.3362 1306.6362 1316.1700 1331.8961 1338.2602 1347.1932 1358.6946 1361.8476 1381.1654 1391.1885 1401.1968 1405.8875 1406.4256 1412.1408 1439.2803 1441.6234 1457.7004 1468.9060 1479.1687 1492.3636 1499.4467 1533.8253 1554.4682 1562.0654 1563.3281 1568.6156 1573.9047 1574.9214 1577.2619 1585.3112 1619.7021 1623.3752 1624.9838 1626.2895 1630.3462 1631.5622 1631.6618 1632.2963 1635.1667 1640.7845 1645.4946 1651.3854 1653.2586 1658.0203 1672.9827 1690.7120 1699.8073 1708.7727 1713.0123 1784.5791 1790.0887 1791.0721 1812.0363 1821.9194 1931.4176 1965.4903 1966.4048 3184.8240 3208.7857 3210.6420 3214.8136 3220.3526 3241.6788 3242.5123 3244.9570 3256.2668 3264.9176 3265.5782 3272.4754 3275.4158 3277.5016 3288.2376 3292.6369 3298.7744 3315.3997 3318.3707 3321.3219 3337.1587 3351.7924 3356.4299 3357.4971 3361.9030 3365.6669 3375.8879 3381.7133 3386.5589 3402.0042 3476.1276 3846.1226 3876.7789 3897.9355</array>
  <array dataType="xsd:double" dictRef="cc:redmass" units="nonSI:dalton" size="204">6.3822 3.6694 3.3291 3.3396 1.1720 4.3696 6.6499 5.5747 4.0322 5.3110 5.7783 4.8971 5.3684 5.7894 3.4433 3.8838 2.8272 1.9060 1.8938 1.1226 3.6216 4.5747 4.0574 3.6965 2.7021 1.8238 3.9894 1.6828 1.8842 3.2086 3.2907 3.4029 3.9896 2.5127 3.5110 4.4493 3.2334 3.4072 3.7560 2.6473 3.8457 4.0561 5.5567 5.1577 3.0415 2.2759 3.8252 2.9432 1.6366 3.5969 3.6681 4.6587 2.8853 1.3799 1.3579 2.0887 4.2144 4.6554 3.5556 3.3977 3.5132 7.1328 5.3408 4.6413 5.2459 4.9328 4.4549 5.5088 3.5846 4.6591 5.2086 6.4304 5.7769 4.7522 5.2858 3.7116 1.5514 1.7755 2.5007 1.3669 1.8342 1.6238 2.9411 2.6191 1.3101 3.4717 3.7741 3.0544 1.3725 2.6428 1.4201 1.9839 1.4098 1.5714 1.8057 2.2558 2.3050 1.3866 2.1236 1.3282 1.5195 1.5135 1.5503 1.5264 2.9382 3.9241 2.0613 2.6917 1.5906 2.7071 1.9860 2.7712 2.4731 1.8474 1.4919 1.5654 1.8881 1.7958 1.6874 2.5038 2.8479 4.1216 2.6957 1.9660 1.5944 1.8748 1.8092 1.4822 1.5603 1.4858 1.3909 1.4030 1.4671 1.5581 1.4008 1.5654 1.2227 1.6147 1.2567 1.4610 1.6022 2.0976 1.2229 1.0656 1.0839 1.0826 1.0462 1.0536 1.1115 1.0499 1.1905 1.0552 1.1487 1.0510 1.1256 1.0788 1.0644 1.7383 2.2422 2.2629 2.3214 2.1705 2.9766 5.1260 3.4597 4.9095 5.6440 8.2851 10.1846 9.4224 1.0493 1.0381 1.0432 1.0393 1.0397 1.0676 1.0926 1.0668 1.0864 1.1016 1.1029 1.1032 1.0645 1.1033 1.1030 1.1010 1.0988 1.1003 1.0956 1.0627 1.1107 1.0975 1.0899 1.0910 1.0917 1.0910 1.0960 1.0969 1.1120 1.0952 1.0938 1.0802 1.0778 1.0777</array>
  <array dataType="xsd:double" dictRef="cc:forceconst" units="nonSI:mdyn.Angstrom-1" size="204">0.0003 0.0004 0.0004 0.0010 0.0004 0.0021 0.0052 0.0056 0.0050 0.0084 0.0118 0.0132 0.0180 0.0227 0.0223 0.0272 0.0238 0.0277 0.0284 0.0175 0.0618 0.0835 0.0819 0.1055 0.0794 0.0559 0.1324 0.0678 0.0822 0.1537 0.1620 0.1823 0.2157 0.1534 0.2245 0.3004 0.2661 0.2852 0.3375 0.2430 0.3611 0.3915 0.5592 0.6079 0.3764 0.3141 0.5343 0.4333 0.2556 0.5729 0.5960 0.8060 0.5506 0.2682 0.2764 0.4302 0.9032 1.0091 0.8068 0.8725 0.9299 2.0272 1.5656 1.4074 1.6265 1.7478 1.6076 1.9937 1.3334 1.7920 2.0783 2.6612 2.4571 2.1673 2.5113 1.7928 0.7743 0.9074 1.2925 0.7219 1.0080 0.8992 1.6358 1.4836 0.7670 2.0793 2.2789 1.8646 0.8754 1.7614 0.9788 1.3680 0.9855 1.1107 1.2987 1.6279 1.6811 1.0148 1.5909 1.0176 1.2223 1.2259 1.2596 1.2434 2.4547 3.3793 1.8214 2.4331 1.4476 2.4848 1.8335 2.6703 2.4182 1.8546 1.5007 1.5977 1.9734 1.8949 1.8043 2.7233 3.1120 4.6324 3.0740 2.2742 1.8567 2.1850 2.1256 1.8090 1.9106 1.8602 1.7682 1.8086 1.9251 2.0640 1.9417 2.2286 1.7577 2.3252 1.8218 2.1323 2.3415 3.0745 1.8108 1.6471 1.6830 1.6843 1.6303 1.6500 1.7432 1.6468 1.8689 1.6624 1.8221 1.6767 1.8086 1.7373 1.7240 2.8666 3.7762 3.8522 3.9936 3.7527 5.5853 9.6777 6.5390 9.4977 11.0381 18.2095 23.1811 21.4663 6.2708 6.2976 6.3358 6.3283 6.3527 6.6102 6.7685 6.6185 6.7870 6.9187 6.9299 6.9609 6.7284 6.9828 7.0268 7.0325 7.0447 7.1258 7.1078 6.9066 7.2882 7.2646 7.2343 7.2461 7.2701 7.2815 7.3593 7.3911 7.5138 7.4683 7.7869 9.4150 9.5441 9.6479</array>
  <array dataType="xsd:double" dictRef="cc:irintensity" units="nonSI:km.mol-1" size="204">0.5940 0.5282 0.2098 1.6148 0.0555 0.4904 1.1833 1.0281 0.1199 0.6579 5.1086 1.6819 1.4006 1.5650 2.1330 2.8324 4.2033 1.6918 0.6415 0.3755 1.8241 0.2695 2.4341 11.0863 1.0112 1.6886 1.6475 0.0494 0.4465 5.8232 0.7051 0.6105 2.5880 2.8272 1.4061 3.7252 3.7614 1.9084 6.9968 2.2132 2.8637 8.2967 2.0360 3.4142 2.0635 30.3786 1.1605 1.3568 65.3376 7.3524 5.4769 8.0995 32.1185 69.9786 85.0027 10.6636 3.6078 10.9066 4.0589 11.2329 34.4223 6.2225 4.5904 21.1235 8.0751 17.4264 4.7947 66.1102 1.3943 7.2819 6.1789 6.4351 7.6152 5.9941 11.8132 25.3299 33.5488 29.1221 0.9052 5.1318 71.7567 1.7543 3.0909 9.7247 4.9022 13.4662 33.1343 6.0045 0.3247 7.1674 0.5684 0.6957 1.2994 2.1503 1.7701 1.9354 4.5685 0.1930 19.4981 0.0695 2.7522 0.9650 5.6015 0.3897 15.0828 12.4323 29.0856 20.5538 0.3588 136.1342 0.9726 4.8252 136.3591 44.6032 27.8983 34.6814 16.5910 16.0557 102.3876 23.3060 3.7343 6.9667 16.5694 211.9794 52.4965 247.4547 28.0907 81.9206 144.5920 90.2089 2.2834 58.1837 14.7187 13.7920 4.3375 69.7301 4.1552 7.6128 4.4519 11.5688 21.8027 116.7811 8.8089 16.4463 9.8299 7.3466 0.0651 27.4812 12.8937 2.5339 36.6521 18.9033 56.7649 2.3861 19.8611 7.8579 16.8915 27.3120 49.5907 607.0135 279.8831 648.5568 370.4845 35.6790 49.7020 74.8369 6.3630 122.3777 185.9978 287.7144 43.5756 34.3782 18.1923 24.6826 22.3272 6.3274 29.3562 12.8988 19.9325 23.0570 10.6245 17.3499 4.4275 58.1446 20.5749 12.1247 19.4886 2.2309 17.6529 22.5928 1.6298 1.8978 25.5650 5.0429 20.4754 13.1687 8.6539 0.3423 3.6153 8.9114 7.4220 148.0751 27.8217 35.5594</array>
  <array dataType="xsd:double" dictRef="cc:ramanActive" units="nonSI:Angstrom4.amu-1" size="204">1.1615 0.5636 3.8961 0.5918 1.0998 2.2956 1.5122 2.0218 2.9495 1.7993 1.6948 0.4670 0.8394 0.2112 0.3656 1.3890 1.5628 0.2801 0.4022 0.3347 0.7051 3.0465 0.2972 0.3815 2.2531 0.5548 0.8224 0.4193 0.4955 0.3020 0.8909 1.5650 3.2865 0.3083 1.1607 0.6259 1.5010 3.0780 2.6126 0.9303 0.8123 1.3488 1.1816 1.5947 0.5042 3.7303 2.1951 0.5399 2.0314 5.0972 2.5394 1.3286 1.7513 1.1584 1.0091 2.3089 6.7650 2.8832 2.7476 2.2487 1.3727 5.7720 2.8858 17.1249 2.8883 6.0890 9.9674 15.6462 1.0569 7.5722 4.1178 0.3024 3.4617 0.8679 3.5310 34.0354 5.8540 4.5396 12.4878 2.4649 1.6798 4.3744 5.0710 1.9333 3.4120 6.7631 4.3449 5.3484 2.0483 1.2700 1.6044 9.3612 1.2108 1.3279 11.8516 1.7539 11.4006 2.0081 5.1062 3.0081 1.9564 2.7611 0.7769 2.9393 5.7451 1.0720 2.5591 10.9836 4.8619 0.7633 4.1460 3.1330 48.9476 20.2078 22.1370 13.0566 5.1274 6.9694 5.5151 2.3067 16.9357 14.2677 13.2237 39.8456 14.2921 20.7950 8.7915 8.2919 8.4355 18.1038 1.2664 1.1279 7.8273 6.7804 2.0604 3.0869 1.3173 5.3305 17.6516 11.0818 7.9945 3.5747 1.7541 32.8070 15.2271 12.8372 21.5271 16.8478 13.2613 22.4854 10.0192 18.0872 17.7294 5.5727 3.4018 1.1462 16.6456 1.3608 4.2436 28.4869 6.9914 55.4365 24.2552 31.2635 16.0457 280.7158 77.1169 150.2539 5.2338 21.9279 111.5041 178.8422 194.0383 6.1360 172.0950 134.5075 61.2922 28.4725 47.0185 96.7162 93.3575 24.2924 121.6620 71.9201 65.7096 110.9518 68.8546 14.1354 147.3532 64.5340 84.1078 48.9365 7.6662 88.1949 98.1397 75.2080 73.3576 46.7119 42.3044 94.6428 51.3238 55.3423 47.2569 69.6632</array>
  <array dataType="xsd:double" dictRef="cc:depolarP" units="nonSI:amu" size="204">0.7495 0.7485 0.7389 0.7353 0.7473 0.7497 0.7330 0.7401 0.7493 0.7359 0.7499 0.6704 0.6444 0.5179 0.5324 0.7328 0.7311 0.6442 0.4038 0.7247 0.7444 0.1334 0.5936 0.0509 0.7499 0.6918 0.6192 0.6990 0.5553 0.7472 0.7290 0.4659 0.3364 0.3018 0.6113 0.6428 0.4212 0.7428 0.5397 0.3399 0.4966 0.4229 0.2213 0.6819 0.6925 0.6902 0.3890 0.4814 0.1131 0.2307 0.1450 0.6640 0.7472 0.6478 0.6648 0.5180 0.3281 0.6885 0.4936 0.7283 0.7489 0.7051 0.0268 0.0640 0.5437 0.2934 0.1322 0.1116 0.1973 0.1790 0.2934 0.7498 0.7492 0.6624 0.6038 0.4452 0.1378 0.2620 0.0695 0.1471 0.6269 0.7481 0.1557 0.6242 0.5544 0.0724 0.7158 0.5283 0.7496 0.4358 0.7168 0.6929 0.7499 0.6598 0.6560 0.7024 0.1406 0.5956 0.6555 0.7475 0.7316 0.7189 0.3648 0.5369 0.7332 0.3832 0.6836 0.1285 0.7482 0.2720 0.5966 0.7445 0.1829 0.3121 0.2233 0.3165 0.5335 0.6747 0.3460 0.6317 0.3937 0.1465 0.1892 0.1502 0.6750 0.4567 0.6646 0.1796 0.5228 0.3850 0.7078 0.7496 0.7500 0.7120 0.7087 0.6007 0.7496 0.1519 0.4806 0.7442 0.5097 0.7297 0.5183 0.5749 0.7240 0.7196 0.7494 0.6028 0.6193 0.7446 0.7400 0.7487 0.6969 0.7492 0.7404 0.7434 0.7406 0.6489 0.3779 0.3335 0.7500 0.4688 0.6956 0.3026 0.3097 0.4006 0.5663 0.1819 0.3456 0.2588 0.0629 0.0515 0.0936 0.1232 0.0120 0.1098 0.5634 0.7500 0.2044 0.7467 0.7500 0.7492 0.1981 0.7461 0.7499 0.2945 0.5907 0.7434 0.3920 0.2991 0.7396 0.3338 0.4269 0.4513 0.3551 0.3591 0.1398 0.5912 0.7500 0.2034 0.2428 0.1777 0.1436 0.1780</array>
  <array dataType="xsd:double" dictRef="cc:depolarU" units="nonSI:amu" size="204">0.8568 0.8561 0.8498 0.8475 0.8554 0.8570 0.8459 0.8506 0.8567 0.8479 0.8571 0.8027 0.7838 0.6824 0.6949 0.8458 0.8446 0.7836 0.5753 0.8403 0.8534 0.2354 0.7450 0.0968 0.8570 0.8178 0.7648 0.8228 0.7141 0.8553 0.8433 0.6357 0.5035 0.4637 0.7587 0.7826 0.5928 0.8524 0.7011 0.5074 0.6636 0.5944 0.3624 0.8109 0.8183 0.8167 0.5601 0.6500 0.2032 0.3749 0.2533 0.7981 0.8553 0.7863 0.7986 0.6825 0.4941 0.8155 0.6610 0.8428 0.8565 0.8271 0.0522 0.1203 0.7044 0.4537 0.2336 0.2008 0.3296 0.3037 0.4537 0.8570 0.8566 0.7969 0.7530 0.6161 0.2422 0.4152 0.1300 0.2565 0.7707 0.8559 0.2694 0.7686 0.7133 0.1350 0.8344 0.6913 0.8569 0.6070 0.8350 0.8186 0.8571 0.7950 0.7922 0.8252 0.2465 0.7466 0.7919 0.8555 0.8450 0.8365 0.5346 0.6987 0.8461 0.5541 0.8121 0.2278 0.8560 0.4276 0.7473 0.8536 0.3093 0.4757 0.3650 0.4809 0.6958 0.8058 0.5141 0.7743 0.5650 0.2556 0.3182 0.2611 0.8060 0.6271 0.7985 0.3046 0.6866 0.5560 0.8289 0.8569 0.8571 0.8318 0.8295 0.7506 0.8569 0.2637 0.6492 0.8534 0.6752 0.8437 0.6827 0.7301 0.8399 0.8369 0.8568 0.7522 0.7649 0.8536 0.8505 0.8563 0.8214 0.8566 0.8509 0.8528 0.8510 0.7871 0.5485 0.5002 0.8571 0.6383 0.8205 0.4647 0.4730 0.5720 0.7231 0.3078 0.5137 0.4112 0.1183 0.0979 0.1712 0.2194 0.0237 0.1978 0.7207 0.8571 0.3394 0.8550 0.8571 0.8566 0.3307 0.8546 0.8570 0.4550 0.7427 0.8528 0.5633 0.4605 0.8503 0.5005 0.5984 0.6219 0.5241 0.5284 0.2454 0.7431 0.8571 0.3381 0.3907 0.3018 0.2511 0.3023</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="70" columns="3">
<arrayList>
  <array dataType="xsd:integer" dictRef="cc:serial" units="SI:none" size="70">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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
  <array dataType="xsd:integer" dictRef="g:elementType" units="SI:none" size="70">6 6 6 6 6 6 6 6 7 6 8 6 6 7 1 6 7 6 1 6 6 6 6 6 6 7 6 8 6 6 6 6 17 6 6 6 16 6 1 1 1 1 1 1 1 1 1 1 1 1 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="70">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 12.00000 12.00000 31.97207 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 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">19610.6160 33562.1775 48808.2812</array>
</property>
<property dictRef="cc:eigenvectors">
  <matrix rows="3" columns="3" dataType="xsd:double">0.99975 0.02172 0.00584 -0.02172 0.99976 -0.00136 -0.00587 0.00124 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">0.00442 0.00258 0.00177</array>
</property>
<property dictRef="cc:rotationalConstants">
  <array dataType="xsd:double" units="SI:GHz" size="3">0.09203 0.05377 0.03698</array>
</property>
<property dictRef="cc:vibrationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="204">11.99 18.52 19.60 31.76 33.14 41.41 52.44 59.56 66.33 74.68 84.87 97.39 108.56 117.46 150.80 156.75 172.00 226.15 229.61 234.11 244.86 253.27 266.33 316.63 321.28 328.29 341.43 376.24 391.56 410.25 415.93 433.81 435.87 463.10 473.94 487.03 537.70 542.35 561.86 567.90 574.35 582.32 594.61 643.52 659.40 696.39 700.53 719.18 740.71 748.10 755.54 779.63 818.79 826.43 845.75 850.65 867.76 872.67 892.88 949.85 964.36 999.27 1014.84 1032.20 1043.71 1115.76 1126.00 1127.64 1143.20 1162.47 1184.03 1205.84 1222.45 1265.84 1292.00 1302.73 1324.27 1339.97 1347.59 1362.23 1389.57 1394.89 1397.91 1410.76 1434.26 1450.63 1456.55 1464.55 1496.98 1530.23 1556.14 1556.49 1567.19 1575.89 1589.60 1592.31 1600.75 1603.50 1622.40 1640.68 1681.14 1686.97 1689.60 1691.79 1713.26 1739.45 1761.96 1782.11 1788.16 1795.80 1801.01 1840.01 1853.48 1878.09 1879.96 1893.68 1916.30 1925.46 1938.31 1954.86 1959.39 1987.19 2001.61 2016.01 2022.76 2023.53 2031.76 2070.80 2074.17 2097.31 2113.43 2128.19 2147.18 2157.37 2206.83 2236.53 2247.46 2249.28 2256.89 2264.50 2265.96 2269.33 2280.91 2330.39 2335.67 2337.99 2339.87 2345.70 2347.45 2347.60 2348.51 2352.64 2360.72 2367.50 2375.98 2378.67 2385.52 2407.05 2432.56 2445.64 2458.54 2464.64 2567.61 2575.54 2576.95 2607.12 2621.34 2778.88 2827.90 2829.22 4582.25 4616.73 4619.40 4625.40 4633.37 4664.05 4665.25 4668.77 4685.04 4697.49 4698.44 4708.36 4712.59 4715.59 4731.04 4737.37 4746.20 4770.12 4774.40 4778.64 4801.43 4822.48 4829.15 4830.69 4837.03 4842.44 4857.15 4865.53 4872.50 4894.73 5001.37 5533.71 5577.82 5608.26</array>
</property>
<property dictRef="cc:Energy_ZPVE">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.625533</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.660153</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnthalpy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.661098</scalar>
</property>
<property dictRef="cc:thermalCorrectionToGibbsEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.551613</scalar>
</property>
<property dictRef="cc:Energy_0K">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2303.860733</scalar>
</property>
<property dictRef="cc:Energy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2303.826113</scalar>
</property>
<property dictRef="cc:Enthalpy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2303.825169</scalar>
</property>
<property dictRef="cc:GibbsEnergy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2303.934653</scalar>
</property>
<property dictRef="cc:Entropy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree.K-1">3.672111D-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">18-Jul-2020</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 Cc1ccc(c(c1)C)NC(=O)C2=C([NH+]=C3N([C@@H]2c4ccc(cc4)NC(=O)C(C)(C)CCl)CCCS3)C C35337652</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="1" concise="C 28 H 34 N 4 O 2 S 1 Cl 1" />
</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
<molecule id="final" cmlx:templateRef="atom" orientation="input" spinMultiplicity="1" formalCharge="1">
<formula formalCharge="1" concise="C 28 H 34 N 4 O 2 S 1 Cl 1" />
<property dictRef="cc:PointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<atomArray>
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<bondArray>
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<property dictRef="cml:molmass">
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</property>
</molecule>
<module dictRef="retrievium:molecularDescriptors">
<propertyList>
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  <atomType id="a39" elementType="H" type="4" valence="1" />
  <atomType id="a40" elementType="H" type="4" valence="1" />
  <atomType id="a41" elementType="H" type="4" valence="1" />
  <atomType id="a42" elementType="H" type="4" valence="1" />
  <atomType id="a43" elementType="H" type="4" valence="1" />
  <atomType id="a44" elementType="H" type="4" valence="1" />
  <atomType id="a45" elementType="H" type="4" valence="1" />
  <atomType id="a46" elementType="H" type="4" valence="1" />
  <atomType id="a47" elementType="H" type="4" valence="1" />
  <atomType id="a49" elementType="H" type="4" valence="1" />
  <atomType id="a50" elementType="H" type="4" valence="1" />
  <atomType id="a51" elementType="H" type="4" valence="1" />
  <atomType id="a52" elementType="H" type="4" valence="1" />
  <atomType id="a54" elementType="H" type="4" valence="1" />
  <atomType id="a55" elementType="H" type="4" valence="1" />
  <atomType id="a56" elementType="H" type="4" valence="1" />
  <atomType id="a57" elementType="H" type="4" valence="1" />
  <atomType id="a58" elementType="H" type="4" valence="1" />
  <atomType id="a59" elementType="H" type="4" valence="1" />
  <atomType id="a60" elementType="H" type="4" valence="1" />
  <atomType id="a61" elementType="H" type="4" valence="1" />
  <atomType id="a62" elementType="H" type="4" valence="1" />
  <atomType id="a63" elementType="H" type="4" valence="1" />
  <atomType id="a64" elementType="H" type="4" valence="1" />
  <atomType id="a65" elementType="H" type="4" valence="1" />
  <atomType id="a66" elementType="H" type="4" valence="1" />
  <atomType id="a67" elementType="H" type="4" valence="1" />
  <atomType id="a68" elementType="H" type="4" valence="1" />
  <atomType id="a69" elementType="H" type="4" valence="1" />
  <atomType id="a70" elementType="H" type="4" valence="1" />
  <atomType id="a17" elementType="N" type="24" valence="3" />
  <atomType id="a9" elementType="N" type="19" valence="3" />
  <atomType id="a14" elementType="N" type="19" valence="3" />
  <atomType id="a26" elementType="N" type="19" valence="3" />
  <atomType id="a11" elementType="O" type="4" valence="1" />
  <atomType id="a28" elementType="O" type="4" valence="1" />
  <atomType id="a37" elementType="S" type="12" valence="2" />
  <atomType id="a33" elementType="Cl" type="4" valence="1" />
</atomTypeList>
</property>
<property dictRef="retrievium:atomTypeCount">
<atomTypeList>
  <atomType elementType="C" type="69" valence="4" count="1" />
  <atomType elementType="C" type="65" valence="4" count="1" />
  <atomType elementType="C" type="57" valence="3" count="1" />
  <atomType elementType="C" type="40" valence="4" count="1" />
  <atomType elementType="C" type="39" valence="4" count="1" />
  <atomType elementType="C" type="32" valence="3" count="2" />
  <atomType elementType="C" type="29" valence="4" count="1" />
  <atomType elementType="C" type="27" valence="3" count="3" />
  <atomType elementType="C" type="25" valence="4" count="1" />
  <atomType elementType="C" type="24" valence="3" count="4" />
  <atomType elementType="C" type="19" valence="3" count="7" />
  <atomType elementType="C" type="10" valence="4" count="5" />
  <atomType elementType="H" type="5" valence="1" count="3" />
  <atomType elementType="H" type="4" valence="1" count="31" />
  <atomType elementType="N" type="24" valence="3" count="1" />
  <atomType elementType="N" type="19" valence="3" count="3" />
  <atomType elementType="O" type="4" valence="1" count="2" />
  <atomType elementType="S" type="12" valence="2" count="1" />
  <atomType elementType="Cl" type="4" valence="1" count="1" />
</atomTypeList>
</property>
<property dictRef="retrievium:Energy_nuclear_atomic">
<energy_nuclear_atomicList>
    <nuclear_atomic id="a37" elementType="S" energy="200.244221" />
    <nuclear_atomic id="a33" elementType="Cl" energy="159.453775" />
    <nuclear_atomic id="a17" elementType="N" energy="124.786010" />
    <nuclear_atomic id="a11" elementType="O" energy="123.785508" />
    <nuclear_atomic id="a9" elementType="N" energy="118.503827" />
    <nuclear_atomic id="a14" elementType="N" energy="113.630702" />
    <nuclear_atomic id="a28" elementType="O" energy="112.933470" />
    <nuclear_atomic id="a18" elementType="C" energy="111.543752" />
    <nuclear_atomic id="a26" elementType="N" energy="111.026182" />
    <nuclear_atomic id="a20" elementType="C" energy="110.706702" />
    <nuclear_atomic id="a12" elementType="C" energy="109.945700" />
    <nuclear_atomic id="a10" elementType="C" energy="108.020701" />
    <nuclear_atomic id="a16" elementType="C" energy="105.351255" />
    <nuclear_atomic id="a25" elementType="C" energy="103.596881" />
    <nuclear_atomic id="a21" elementType="C" energy="102.786662" />
    <nuclear_atomic id="a13" elementType="C" energy="102.307975" />
    <nuclear_atomic id="a23" elementType="C" energy="102.076708" />
    <nuclear_atomic id="a22" elementType="C" energy="99.612269" />
    <nuclear_atomic id="a5" elementType="C" energy="99.011016" />
    <nuclear_atomic id="a24" elementType="C" energy="98.092155" />
    <nuclear_atomic id="a27" elementType="C" energy="96.743100" />
    <nuclear_atomic id="a34" elementType="C" energy="95.924537" />
    <nuclear_atomic id="a4" elementType="C" energy="92.870905" />
    <nuclear_atomic id="a29" elementType="C" energy="90.424162" />
    <nuclear_atomic id="a6" elementType="C" energy="89.966602" />
    <nuclear_atomic id="a35" elementType="C" energy="87.438621" />
    <nuclear_atomic id="a38" elementType="C" energy="84.256562" />
    <nuclear_atomic id="a3" elementType="C" energy="83.942648" />
    <nuclear_atomic id="a36" elementType="C" energy="82.669429" />
    <nuclear_atomic id="a32" elementType="C" energy="82.360438" />
    <nuclear_atomic id="a7" elementType="C" energy="81.492118" />
    <nuclear_atomic id="a2" elementType="C" energy="81.232397" />
    <nuclear_atomic id="a30" elementType="C" energy="79.236015" />
    <nuclear_atomic id="a31" elementType="C" energy="78.367141" />
    <nuclear_atomic id="a8" elementType="C" energy="78.173392" />
    <nuclear_atomic id="a1" elementType="C" energy="65.817219" />
    <nuclear_atomic id="a19" elementType="H" energy="17.938819" />
    <nuclear_atomic id="a48" elementType="H" energy="17.196552" />
    <nuclear_atomic id="a52" elementType="H" energy="16.955318" />
    <nuclear_atomic id="a49" elementType="H" energy="16.525167" />
    <nuclear_atomic id="a63" elementType="H" energy="16.400610" />
    <nuclear_atomic id="a50" elementType="H" energy="16.030170" />
    <nuclear_atomic id="a53" elementType="H" energy="15.959670" />
    <nuclear_atomic id="a43" elementType="H" energy="15.948097" />
    <nuclear_atomic id="a15" elementType="H" energy="15.433439" />
    <nuclear_atomic id="a51" elementType="H" energy="15.337999" />
    <nuclear_atomic id="a62" elementType="H" energy="15.163000" />
    <nuclear_atomic id="a65" elementType="H" energy="15.145228" />
    <nuclear_atomic id="a70" elementType="H" energy="14.658452" />
    <nuclear_atomic id="a69" elementType="H" energy="13.768852" />
    <nuclear_atomic id="a45" elementType="H" energy="13.752951" />
    <nuclear_atomic id="a61" elementType="H" energy="13.674154" />
    <nuclear_atomic id="a54" elementType="H" energy="13.621006" />
    <nuclear_atomic id="a60" elementType="H" energy="13.567267" />
    <nuclear_atomic id="a64" elementType="H" energy="13.564250" />
    <nuclear_atomic id="a68" elementType="H" energy="13.556279" />
    <nuclear_atomic id="a56" elementType="H" energy="13.488755" />
    <nuclear_atomic id="a59" elementType="H" energy="13.468061" />
    <nuclear_atomic id="a47" elementType="H" energy="13.459373" />
    <nuclear_atomic id="a42" elementType="H" energy="13.296691" />
    <nuclear_atomic id="a66" elementType="H" energy="13.242410" />
    <nuclear_atomic id="a57" elementType="H" energy="13.218941" />
    <nuclear_atomic id="a67" elementType="H" energy="12.871323" />
    <nuclear_atomic id="a55" elementType="H" energy="12.832581" />
    <nuclear_atomic id="a58" elementType="H" energy="12.718641" />
    <nuclear_atomic id="a44" elementType="H" energy="12.598157" />
    <nuclear_atomic id="a46" elementType="H" energy="12.342863" />
    <nuclear_atomic id="a39" elementType="H" energy="11.173878" />
    <nuclear_atomic id="a41" elementType="H" energy="11.044703" />
    <nuclear_atomic id="a40" elementType="H" energy="10.958544" />
</energy_nuclear_atomicList>
</property>
<property dictRef="retrievium:Density_atomic">
<density_atomicList>
    <density_atomic id="a33" elementType="Cl" density="10.459128" />
    <density_atomic id="a37" elementType="S" density="9.782639" />
    <density_atomic id="a11" elementType="O" density="4.544376" />
    <density_atomic id="a28" elementType="O" density="4.543667" />
    <density_atomic id="a17" elementType="N" density="3.899993" />
    <density_atomic id="a9" elementType="N" density="3.898396" />
    <density_atomic id="a26" elementType="N" density="3.898140" />
    <density_atomic id="a14" elementType="N" density="3.897809" />
    <density_atomic id="a27" elementType="C" density="3.284062" />
    <density_atomic id="a21" elementType="C" density="3.282857" />
    <density_atomic id="a7" elementType="C" density="3.282316" />
    <density_atomic id="a25" elementType="C" density="3.282229" />
    <density_atomic id="a4" elementType="C" density="3.282190" />
    <density_atomic id="a10" elementType="C" density="3.282114" />
    <density_atomic id="a3" elementType="C" density="3.282090" />
    <density_atomic id="a12" elementType="C" density="3.281942" />
    <density_atomic id="a20" elementType="C" density="3.281900" />
    <density_atomic id="a2" elementType="C" density="3.281896" />
    <density_atomic id="a13" elementType="C" density="3.281806" />
    <density_atomic id="a16" elementType="C" density="3.281639" />
    <density_atomic id="a22" elementType="C" density="3.281623" />
    <density_atomic id="a6" elementType="C" density="3.281472" />
    <density_atomic id="a24" elementType="C" density="3.281417" />
    <density_atomic id="a23" elementType="C" density="3.280622" />
    <density_atomic id="a32" elementType="C" density="3.280480" />
    <density_atomic id="a36" elementType="C" density="3.280054" />
    <density_atomic id="a5" elementType="C" density="3.280025" />
    <density_atomic id="a29" elementType="C" density="3.279937" />
    <density_atomic id="a31" elementType="C" density="3.279149" />
    <density_atomic id="a30" elementType="C" density="3.279144" />
    <density_atomic id="a18" elementType="C" density="3.278965" />
    <density_atomic id="a34" elementType="C" density="3.278757" />
    <density_atomic id="a35" elementType="C" density="3.278722" />
    <density_atomic id="a38" elementType="C" density="3.278084" />
    <density_atomic id="a8" elementType="C" density="3.278001" />
    <density_atomic id="a1" elementType="C" density="3.277905" />
    <density_atomic id="a19" elementType="H" density="0.434788" />
    <density_atomic id="a59" elementType="H" density="0.428446" />
    <density_atomic id="a54" elementType="H" density="0.428086" />
    <density_atomic id="a60" elementType="H" density="0.427873" />
    <density_atomic id="a61" elementType="H" density="0.427671" />
    <density_atomic id="a63" elementType="H" density="0.427161" />
    <density_atomic id="a44" elementType="H" density="0.427142" />
    <density_atomic id="a62" elementType="H" density="0.427060" />
    <density_atomic id="a52" elementType="H" density="0.426483" />
    <density_atomic id="a49" elementType="H" density="0.426017" />
    <density_atomic id="a42" elementType="H" density="0.425579" />
    <density_atomic id="a43" elementType="H" density="0.425226" />
    <density_atomic id="a40" elementType="H" density="0.424826" />
    <density_atomic id="a51" elementType="H" density="0.424681" />
    <density_atomic id="a47" elementType="H" density="0.424006" />
    <density_atomic id="a66" elementType="H" density="0.423528" />
    <density_atomic id="a57" elementType="H" density="0.423153" />
    <density_atomic id="a46" elementType="H" density="0.423115" />
    <density_atomic id="a45" elementType="H" density="0.422929" />
    <density_atomic id="a56" elementType="H" density="0.422842" />
    <density_atomic id="a39" elementType="H" density="0.422586" />
    <density_atomic id="a65" elementType="H" density="0.422378" />
    <density_atomic id="a41" elementType="H" density="0.421034" />
    <density_atomic id="a55" elementType="H" density="0.419984" />
    <density_atomic id="a58" elementType="H" density="0.419878" />
    <density_atomic id="a64" elementType="H" density="0.419736" />
    <density_atomic id="a68" elementType="H" density="0.419377" />
    <density_atomic id="a67" elementType="H" density="0.419161" />
    <density_atomic id="a69" elementType="H" density="0.417664" />
    <density_atomic id="a50" elementType="H" density="0.416109" />
    <density_atomic id="a70" elementType="H" density="0.414998" />
    <density_atomic id="a48" elementType="H" density="0.413645" />
    <density_atomic id="a53" elementType="H" density="0.412513" />
    <density_atomic id="a15" elementType="H" density="0.397578" />
</density_atomicList>
</property>
<property dictRef="retrievium:FunctionalGroups">
<functionalGroupList>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a32" elementType="C" type="69" valence="4" density="3.280480" />
  <bondedAtom id="a29" elementType="C" type="40" valence="4" bondType="-" Ring="F" />
  <bondedAtom id="a60" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a61" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a33" elementType="Cl" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a36" elementType="C" type="65" valence="4" density="3.280054" />
  <bondedAtom id="a35" elementType="C" type="25" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a66" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a67" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a37" elementType="S" type="12" valence="2" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a16" elementType="C" type="57" valence="3" density="3.281639" />
  <bondedAtom id="a17" elementType="N" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a14" elementType="N" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a37" elementType="S" type="12" valence="2" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a29" elementType="C" type="40" valence="4" density="3.279937" />
  <bondedAtom id="a32" elementType="C" type="69" valence="4" bondType="-" Ring="F" />
  <bondedAtom id="a27" elementType="C" type="32" valence="3" bondType="-" Ring="F" />
  <bondedAtom id="a30" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
  <bondedAtom id="a31" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a18" elementType="C" type="39" valence="4" density="3.278965" />
  <bondedAtom id="a12" elementType="C" type="24" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a20" elementType="C" type="24" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a19" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a17" elementType="N" type="24" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a10" elementType="C" type="32" valence="3" density="3.282114" />
  <bondedAtom id="a12" elementType="C" type="24" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a9" elementType="N" type="19" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a11" elementType="O" type="4" valence="1" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a27" elementType="C" type="32" valence="3" density="3.284062" />
  <bondedAtom id="a29" elementType="C" type="40" valence="4" bondType="-" Ring="F" />
  <bondedAtom id="a26" elementType="N" type="19" valence="3" bondType="-" Ring="F" />
  <bondedAtom id="a28" elementType="O" type="4" valence="1" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a34" elementType="C" type="29" valence="4" density="3.278757" />
  <bondedAtom id="a35" elementType="C" type="25" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a62" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a63" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a17" elementType="N" type="24" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a5" elementType="C" type="27" valence="3" density="3.280025" />
  <bondedAtom id="a6" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a4" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a9" elementType="N" type="19" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a13" elementType="C" type="27" valence="3" density="3.281806" />
  <bondedAtom id="a12" elementType="C" type="24" valence="3" bondType="=" Ring="T" />
  <bondedAtom id="a38" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
  <bondedAtom id="a14" elementType="N" type="19" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a23" elementType="C" type="27" valence="3" density="3.280622" />
  <bondedAtom id="a22" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a24" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a26" elementType="N" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a35" elementType="C" type="25" valence="4" density="3.278722" />
  <bondedAtom id="a36" elementType="C" type="65" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a34" elementType="C" type="29" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a64" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a65" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a2" elementType="C" type="24" valence="3" density="3.281896" />
  <bondedAtom id="a3" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a7" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a6" elementType="C" type="24" valence="3" density="3.281472" />
  <bondedAtom id="a5" elementType="C" type="27" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a7" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a8" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a12" elementType="C" type="24" valence="3" density="3.281942" />
  <bondedAtom id="a18" elementType="C" type="39" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a10" elementType="C" type="32" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a13" elementType="C" type="27" valence="3" bondType="=" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a20" elementType="C" type="24" valence="3" density="3.281900" />
  <bondedAtom id="a18" elementType="C" type="39" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a21" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a25" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a3" elementType="C" type="19" valence="3" density="3.282090" />
  <bondedAtom id="a2" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a4" elementType="C" type="19" 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="a5" elementType="C" type="27" valence="3" bondType="~" Ring="T" />
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  <bondedAtom id="a43" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a7" elementType="C" type="19" valence="3" density="3.282316" />
  <bondedAtom id="a2" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a6" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a44" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
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  <bondedAtom id="a20" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a22" 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="a22" elementType="C" type="19" valence="3" density="3.281623" />
  <bondedAtom id="a23" elementType="C" type="27" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a21" 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="3" />
  <centralAtom id="a24" elementType="C" type="19" valence="3" density="3.281417" />
  <bondedAtom id="a23" elementType="C" type="27" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a25" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a51" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a25" elementType="C" type="19" valence="3" density="3.282229" />
  <bondedAtom id="a20" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a24" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a52" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a1" elementType="C" type="10" valence="4" density="3.277905" />
  <bondedAtom id="a2" elementType="C" type="24" valence="3" bondType="-" Ring="F" />
  <bondedAtom id="a39" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a40" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a41" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a8" elementType="C" type="10" valence="4" density="3.278001" />
  <bondedAtom id="a6" elementType="C" type="24" valence="3" bondType="-" Ring="F" />
  <bondedAtom id="a45" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a46" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a47" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a30" elementType="C" type="10" valence="4" density="3.279144" />
  <bondedAtom id="a29" elementType="C" type="40" valence="4" bondType="-" Ring="F" />
  <bondedAtom id="a54" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a55" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a56" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a31" elementType="C" type="10" valence="4" density="3.279149" />
  <bondedAtom id="a29" elementType="C" type="40" valence="4" bondType="-" Ring="F" />
  <bondedAtom id="a57" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a58" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a59" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a38" elementType="C" type="10" valence="4" density="3.278084" />
  <bondedAtom id="a13" elementType="C" type="27" valence="3" bondType="-" Ring="F" />
  <bondedAtom id="a68" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a69" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a70" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a15" elementType="H" type="5" valence="1" density="0.397578" />
  <bondedAtom id="a14" elementType="N" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a48" elementType="H" type="5" valence="1" density="0.413645" />
  <bondedAtom id="a9" elementType="N" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a53" elementType="H" type="5" valence="1" density="0.412513" />
  <bondedAtom id="a26" elementType="N" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a19" elementType="H" type="4" valence="1" density="0.434788" />
  <bondedAtom id="a18" elementType="C" type="39" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a39" elementType="H" type="4" valence="1" density="0.422586" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a40" elementType="H" type="4" valence="1" density="0.424826" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a41" elementType="H" type="4" valence="1" density="0.421034" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="7" />
  <centralAtom id="a42" elementType="H" type="4" valence="1" density="0.425579" />
  <bondedAtom id="a3" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="7" />
  <centralAtom id="a43" elementType="H" type="4" valence="1" density="0.425226" />
  <bondedAtom id="a4" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="7" />
  <centralAtom id="a44" elementType="H" type="4" valence="1" density="0.427142" />
  <bondedAtom id="a7" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a45" elementType="H" type="4" valence="1" density="0.422929" />
  <bondedAtom id="a8" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a46" elementType="H" type="4" valence="1" density="0.423115" />
  <bondedAtom id="a8" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a47" elementType="H" type="4" valence="1" density="0.424006" />
  <bondedAtom id="a8" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="7" />
  <centralAtom id="a49" elementType="H" type="4" valence="1" density="0.426017" />
  <bondedAtom id="a21" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="7" />
  <centralAtom id="a50" elementType="H" type="4" valence="1" density="0.416109" />
  <bondedAtom id="a22" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="7" />
  <centralAtom id="a51" elementType="H" type="4" valence="1" density="0.424681" />
  <bondedAtom id="a24" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="7" />
  <centralAtom id="a52" elementType="H" type="4" valence="1" density="0.426483" />
  <bondedAtom id="a25" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a54" elementType="H" type="4" valence="1" density="0.428086" />
  <bondedAtom id="a30" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a55" elementType="H" type="4" valence="1" density="0.419984" />
  <bondedAtom id="a30" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a56" elementType="H" type="4" valence="1" density="0.422842" />
  <bondedAtom id="a30" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a57" elementType="H" type="4" valence="1" density="0.423153" />
  <bondedAtom id="a31" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a58" elementType="H" type="4" valence="1" density="0.419878" />
  <bondedAtom id="a31" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a59" elementType="H" type="4" valence="1" density="0.428446" />
  <bondedAtom id="a31" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a60" elementType="H" type="4" valence="1" density="0.427873" />
  <bondedAtom id="a32" elementType="C" type="69" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a61" elementType="H" type="4" valence="1" density="0.427671" />
  <bondedAtom id="a32" elementType="C" type="69" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a62" elementType="H" type="4" valence="1" density="0.427060" />
  <bondedAtom id="a34" elementType="C" type="29" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a63" elementType="H" type="4" valence="1" density="0.427161" />
  <bondedAtom id="a34" elementType="C" type="29" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a64" elementType="H" type="4" valence="1" density="0.419736" />
  <bondedAtom id="a35" elementType="C" type="25" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a65" elementType="H" type="4" valence="1" density="0.422378" />
  <bondedAtom id="a35" elementType="C" type="25" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a66" elementType="H" type="4" valence="1" density="0.423528" />
  <bondedAtom id="a36" elementType="C" type="65" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a67" elementType="H" type="4" valence="1" density="0.419161" />
  <bondedAtom id="a36" elementType="C" type="65" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a68" elementType="H" type="4" valence="1" density="0.419377" />
  <bondedAtom id="a38" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a69" elementType="H" type="4" valence="1" density="0.417664" />
  <bondedAtom id="a38" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="15" />
  <centralAtom id="a70" elementType="H" type="4" valence="1" density="0.414998" />
  <bondedAtom id="a38" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a17" elementType="N" type="24" valence="3" density="3.899993" />
  <bondedAtom id="a16" elementType="C" type="57" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a18" elementType="C" type="39" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a34" elementType="C" type="29" valence="4" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a9" elementType="N" type="19" valence="3" density="3.898396" />
  <bondedAtom id="a10" elementType="C" type="32" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a5" elementType="C" type="27" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a48" elementType="H" type="5" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a14" elementType="N" type="19" valence="3" density="3.897809" />
  <bondedAtom id="a16" elementType="C" type="57" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a13" elementType="C" type="27" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a15" elementType="H" type="5" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a26" elementType="N" type="19" valence="3" density="3.898140" />
  <bondedAtom id="a27" elementType="C" type="32" valence="3" bondType="-" Ring="F" />
  <bondedAtom id="a23" elementType="C" type="27" valence="3" bondType="-" Ring="F" />
  <bondedAtom id="a53" elementType="H" type="5" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a11" elementType="O" type="4" valence="1" density="4.544376" />
  <bondedAtom id="a10" elementType="C" type="32" valence="3" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a28" elementType="O" type="4" valence="1" density="4.543667" />
  <bondedAtom id="a27" elementType="C" type="32" valence="3" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a37" elementType="S" type="12" valence="2" density="9.782639" />
  <bondedAtom id="a36" elementType="C" type="65" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a16" elementType="C" type="57" valence="3" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a33" elementType="Cl" type="4" valence="1" density="10.459128" />
  <bondedAtom id="a32" elementType="C" type="69" valence="4" 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">129.579653 98.137100 37.898132</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:Size">
  <scalar dataType="xsd:double" units="nonSI:bohr">78.402386</scalar>
</property>
<property dictRef="retrievium:NumberOfRingAtoms">
  <scalar dataType="xsd:double" units="nonSI:none">24</scalar>
</property>
<property dictRef="retrievium:RingAtoms">
<table tableType="columnBased" rows="3" columns="2">
<arrayList>
  <array dataType="xsd:integer" dictRef="retrievium:RingAtomsList" size="3">6 7 16</array>
  <array dataType="xsd:string" dictRef="retrievium:RingAtomsCount" size="3">20 3 1</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:CoulombMatrixNuclear">
<matrix rows="70" columns="70" matrixType="squareSymmetricLT" dataType="xsd:double" units="nonSI:hartree" delimiter="|">
|36.858105|
|12.611167|36.858105|
|7.553569|13.695916|36.858105|
|5.020876|7.908490|13.809355|36.858105|
|4.432552|6.834645|7.948507|13.741577|36.858105|
|4.989443|7.828216|6.837680|7.899838|13.706851|36.858105|
|7.543863|13.741939|7.999961|6.928483|7.990682|13.695558|36.858105|
|3.779751|4.999463|4.432623|5.003397|7.517279|12.600747|7.563639|36.858105|
|3.327013|4.519247|5.149018|7.825721|13.336243|7.818771|5.154676|6.590759|53.358707|
|2.886073|3.721448|4.321134|6.177507|7.728773|5.363083|4.014709|4.826921|19.131969|36.858105|
|2.934793|3.734379|4.459797|6.198532|6.677685|4.804059|3.849904|4.157589|11.473404|15.944149|73.516695|
|2.370909|2.915156|3.259473|4.245272|5.036244|4.013442|3.150795|3.976786|10.751489|12.591857|14.342412|36.858105|
|2.122467|2.541265|2.773644|3.430077|3.963663|3.382574|2.746097|3.474099|7.397692|7.712176|11.483542|14.422301|36.858105|
|1.850760|2.165235|2.333989|2.794172|3.147661|2.780924|2.324482|2.903616|5.546446|5.064483|7.868611|8.110433|13.461898|53.358707|
|1.727267|1.994648|2.129370|2.497792|2.781633|2.511633|2.135797|2.638581|4.704027|4.192478|6.846516|5.887677|9.165736|25.994975|0.500000|
|1.780019|2.072440|2.231776|2.657819|2.973826|2.637503|2.218800|2.755588|5.207895|4.438087|6.726673|6.851893|7.878597|19.527293|0.264352|36.858105|
|1.907690|2.245228|2.444232|2.961215|3.322654|2.882029|2.399403|2.964872|5.986263|4.918865|7.106176|7.670686|6.859390|11.363718|0.167005|14.659629|53.358707|
|2.222846|2.692206|3.013269|3.842506|4.374095|3.553022|2.869469|3.510642|8.657584|7.379708|9.620329|12.568115|7.687236|9.301200|0.139839|7.755321|17.317062|36.858105|
|2.348637|2.872423|3.172780|4.051186|4.786956|3.931950|3.117318|3.937093|9.591900|6.771116|8.647523|8.912876|5.913844|7.214275|0.115550|6.038253|12.612790|17.602452|0.500000|
|2.198525|2.632298|3.046924|3.863597|4.013297|3.194383|2.689369|2.994431|7.159077|6.073727|9.034243|7.548693|5.471676|6.832453|0.111919|5.531074|10.431029|12.541828|0.249889|36.858105|
|2.306019|2.753425|3.227595|4.042965|4.024799|3.208021|2.759795|2.928631|6.664574|4.995407|7.645553|5.298177|4.031678|5.069730|0.087155|4.094437|7.373399|7.555154|0.206973|13.747468|36.858105|
|2.197266|2.556733|3.024899|3.620333|3.399045|2.773995|2.484608|2.499729|5.208335|3.937099|6.501938|3.997080|3.269423|4.180712|0.074444|3.305613|5.514048|4.998709|0.134248|7.856829|13.748282|36.858105|
|2.016138|2.310495|2.723515|3.200585|2.983436|2.465334|2.232053|2.238200|4.541621|3.623447|6.283079|3.737130|3.203036|4.152065|0.075114|3.219901|5.112424|4.405955|0.111217|6.791471|7.945194|13.695142|36.858105|
|1.944062|2.239192|2.615402|3.115128|2.983716|2.461583|2.195840|2.269037|4.700667|3.994178|7.020488|4.344031|3.814530|4.989042|0.089620|3.808788|5.891976|5.006096|0.117006|7.920840|6.937327|7.933460|13.622798|36.858105|
|2.019727|2.369307|2.745017|3.373196|3.379555|2.749736|2.379806|2.574272|5.678837|5.092474|8.498365|6.145878|5.177471|6.702189|0.114098|5.146765|8.277714|7.497450|0.155635|13.684031|7.997984|6.860462|7.891807|13.847379|36.858105|
|1.878230|2.101924|2.457520|2.775584|2.545797|2.157113|2.002348|1.958431|3.730439|2.929967|5.216886|2.959352|2.631308|3.445243|0.063966|2.639716|4.038119|3.330854|0.086146|4.535154|5.138020|7.730615|13.628456|7.989759|5.205456|53.358707|
|1.839800|2.026704|2.349521|2.580966|2.349748|2.026577|1.913914|1.836845|3.354387|2.550677|4.515361|2.535995|2.262664|2.968463|0.055559|2.282522|3.485011|2.841606|0.076010|3.658883|4.314594|6.274974|7.637761|5.147087|3.892271|18.902948|36.858105|
|1.917057|2.112660|2.441783|2.669522|2.431529|2.105402|1.994252|1.903394|3.442633|2.547248|4.428702|2.515242|2.214309|2.897112|0.053951|2.248521|3.486819|2.862541|0.078675|3.635964|4.544841|6.687464|6.606011|4.478153|3.633174|11.511881|15.916794|73.516695|
|1.669112|1.803850|2.062651|2.212349|2.017741|1.772974|1.697401|1.617161|2.841839|2.167799|3.896954|2.150798|1.967050|2.598113|0.049422|1.976097|2.940370|2.343955|0.062607|2.880754|3.216917|4.184068|4.987463|3.963492|3.114786|10.535047|12.368320|14.090857|36.858105|
|1.723954|1.852486|2.136030|2.268314|2.034791|1.784294|1.722200|1.612384|2.828257|2.179080|4.012825|2.120253|1.952479|2.542825|0.048646|1.894636|2.780516|2.241280|0.059464|2.718911|2.952956|3.698859|4.444243|3.760245|2.985097|8.694066|7.567022|9.849779|12.366156|36.858105|
|1.496579|1.616032|1.821713|1.962380|1.828305|1.620598|1.541873|1.502020|2.611712|2.013317|3.605398|2.046432|1.905966|2.569324|0.049282|1.967569|2.890206|2.237598|0.059140|2.716600|2.926252|3.648231|4.442261|3.808877|3.006712|8.700043|7.561708|9.839942|12.366642|7.509424|36.858105|
|1.625225|1.732838|1.958061|2.059874|1.880573|1.677388|1.625363|1.532265|2.609416|1.948461|3.473772|1.919812|1.755186|2.319751|0.044251|1.770496|2.637636|2.091928|0.057010|2.497975|2.831960|3.563263|3.856691|3.123503|2.598006|6.973706|7.789548|12.899462|12.371469|7.517669|7.518985|36.858105|
|1.453217|1.526082|1.699759|1.761573|1.618469|1.465405|1.432686|1.348583|2.230760|1.669689|3.000162|1.645883|1.530279|2.032358|0.039220|1.539392|2.253774|1.762134|0.047949|2.045822|2.246561|2.685137|2.905102|2.508234|2.141509|4.951121|4.638584|7.662486|6.828360|5.917782|5.924568|10.611807|448.794386|
|1.783763|2.068080|2.230740|2.635552|2.901318|2.578092|2.196437|2.653231|4.940265|3.771321|5.632777|4.994406|4.487535|7.096145|0.119341|7.827041|17.570876|7.604043|0.204321|6.185516|5.208450|4.021615|3.619382|3.915137|4.954166|3.966167|2.580308|4.679226|2.169509|2.002096|2.150217|1.974335|13.489212|36.858105|
|1.571324|1.788125|1.921525|2.219029|2.383495|2.148938|1.876067|2.201596|3.897763|3.029598|4.748798|3.852555|3.726236|6.186334|0.111500|6.589087|10.403335|5.086681|0.130742|4.731490|4.095922|3.485505|3.331157|3.657157|4.358021|3.792130|2.472640|4.408685|2.124042|1.945064|2.168517|1.927107|13.326585|12.546011|36.858105|
|1.470562|1.662493|1.762444|2.013991|2.184567|2.009166|1.758918|2.100256|3.541535|2.770149|4.394008|3.518733|3.637133|6.412991|0.122583|6.754179|8.515351|4.214165|0.108524|3.722286|3.205492|2.781654|2.710653|3.008565|3.550577|3.176761|2.090604|3.700636|1.842302|1.717055|1.888449|1.682395|11.870171|7.585734|12.543373|36.858105|
|1.534734|1.747367|1.853484|2.137512|2.347419|2.150727|1.861053|2.266760|3.877183|3.161660|5.033993|4.219631|4.823052|10.032708|0.203586|10.883282|9.516508|4.621205|0.112417|3.843878|3.129040|2.685130|2.665092|3.075146|3.778563|3.104873|2.011483|3.514712|1.782546|1.699903|1.812216|1.612114|11.436166|6.096504|6.861026|10.424785|388.023441|
|2.104555|2.490504|2.677042|3.213470|3.663672|3.243771|2.690521|3.346053|6.256166|6.244811|11.015361|7.476508|12.686722|10.671144|0.210381|5.159913|6.094985|4.854754|0.115264|3.963041|3.166351|2.709638|2.706422|3.166528|3.953847|3.144953|2.013765|3.482809|1.790859|1.810043|1.735980|1.606157|11.421080|3.330749|2.925976|2.947511|27.390312|36.858105|
|17.561820|8.843338|6.888005|4.651516|3.966775|4.228027|5.761521|3.289070|4.181754|2.686707|4.840193|2.241168|1.999471|2.397986|0.045627|1.710932|2.510813|2.143618|0.062970|2.157950|2.303914|2.232665|2.040798|1.938021|1.985976|2.614385|1.906841|3.560630|1.733250|1.789942|1.540293|1.704871|12.224745|1.744207|1.543118|1.434769|10.539314|1.959967|0.500000|
|17.585637|8.834414|5.580690|4.178239|3.966958|4.727400|7.210578|3.805933|4.177774|2.652215|4.718510|2.223818|2.009607|2.406810|0.046033|1.706230|2.479055|2.093599|0.061831|2.042382|2.132534|2.019227|1.851418|1.792103|1.871247|2.348380|1.693664|3.143560|1.542186|1.580803|1.394559|1.508662|10.890238|1.713939|1.512731|1.425025|10.551892|1.997055|0.301732|0.500000|
|17.543161|8.855306|6.537323|4.544211|3.981054|4.343005|6.023164|3.399133|4.187061|2.761343|5.124324|2.272163|2.063562|2.446878|0.046928|1.713520|2.472847|2.103530|0.060796|2.088346|2.161600|2.075941|1.938309|1.886072|1.950920|2.476374|1.775098|3.251572|1.626853|1.699355|1.462823|1.577106|11.417082|1.688099|1.500095|1.411629|10.551422|2.081283|0.302260|0.301941|0.500000|
|6.997406|8.898724|17.709404|8.966893|5.657879|4.933104|5.667168|3.545274|5.689833|3.727302|7.020791|2.916338|2.520144|2.932313|0.054966|2.068546|3.070497|2.740732|0.078934|2.857327|3.062655|2.983376|2.728758|2.583551|2.636880|3.430193|2.439482|4.495358|2.162381|2.273706|1.884980|2.061744|14.398569|2.078739|1.817731|1.663438|12.363351|2.441557|0.200122|0.140774|0.180810|0.500000|
|4.093515|5.633838|8.932046|17.749429|8.937728|5.637433|4.983284|4.084403|9.812275|6.530365|12.232739|4.516889|3.590106|3.979733|0.072107|2.788193|4.264644|4.155289|0.117702|4.456495|4.714144|4.301045|3.818010|3.687668|3.938641|4.430918|2.969441|5.404781|2.501073|2.582498|2.192116|2.286932|15.472752|2.770055|2.340868|2.096036|15.796648|3.298319|0.109894|0.096124|0.106535|0.216191|0.500000|
|7.013774|8.950760|5.674350|4.979861|5.676907|8.958910|17.706147|7.076479|5.688391|3.383457|5.767818|2.776882|2.480833|2.911281|0.055172|2.048103|2.982815|2.550777|0.076881|2.374311|2.425539|2.199106|1.990724|1.963073|2.119877|2.454518|1.734558|3.212701|1.553684|1.572529|1.421475|1.497815|10.698314|2.027720|1.748854|1.656706|12.431776|2.457568|0.147981|0.221399|0.158200|0.124418|0.108023|0.500000|
|3.312334|4.253839|3.964122|4.599657|6.755778|8.818310|5.812180|17.546756|9.226583|5.365804|8.170081|4.457767|4.010193|4.443085|0.082636|3.007216|4.298579|3.710871|0.112252|3.075070|2.900427|2.461403|2.240600|2.320749|2.675204|2.657043|1.809381|3.296203|1.597737|1.598133|1.495666|1.500660|10.634828|2.742483|2.279907|2.205825|17.396068|3.975497|0.080640|0.091360|0.085762|0.090299|0.108634|0.150718|0.500000|
|3.831742|4.773336|3.987099|4.180150|5.572832|8.869473|7.307409|17.605864|6.560326|3.826080|6.131130|3.264534|2.953587|3.451752|0.065211|2.414230|3.483001|2.933681|0.089947|2.559996|2.523402|2.204385|1.993930|2.013031|2.246765|2.412716|1.678376|3.091893|1.494425|1.493585|1.391256|1.426666|10.172688|2.332632|1.976590|1.904826|14.531035|2.916189|0.091262|0.112190|0.095853|0.090694|0.096132|0.227196|0.302248|0.500000|
|3.358438|4.300126|3.952334|4.521232|6.525545|8.783832|5.949508|17.498709|8.718831|4.607971|6.791200|4.032153|3.464694|4.043721|0.074234|2.902605|4.342137|3.747458|0.122025|3.131313|3.097994|2.599441|2.288739|2.303667|2.628508|2.707470|1.871653|3.477732|1.636549|1.612066|1.523996|1.556042|10.940932|2.911136|2.371213|2.248463|16.966831|3.199133|0.084070|0.094247|0.083152|0.090047|0.106379|0.156719|0.301408|0.303257|0.500000|
|3.060119|4.023810|4.329203|5.905466|9.199792|7.144111|4.754319|7.149296|26.077497|9.445722|10.906811|7.604316|5.339974|5.706904|0.097949|4.077222|6.536678|6.775386|0.235733|5.114231|4.790369|3.658210|3.143136|3.235697|3.935326|3.521163|2.347947|4.324549|1.991087|1.953772|1.846840|1.843466|12.675491|4.015402|3.067416|2.791315|21.502589|4.357993|0.079018|0.080473|0.077863|0.099680|0.151099|0.111931|0.201449|0.141538|0.219496|0.500000|
|2.434222|2.932086|3.386461|4.233151|4.339289|3.496663|2.981095|3.201502|7.118026|4.843028|7.170671|4.974179|3.768093|4.723048|0.081653|3.836622|6.953593|7.009115|0.230176|8.913067|17.694051|9.000544|5.666368|4.983727|5.662894|5.667985|3.754881|7.333283|2.882115|2.647827|2.612731|2.634491|16.960435|5.158888|3.903784|3.096231|21.166859|2.994923|0.067673|0.062940|0.062366|0.087654|0.131174|0.072709|0.086057|0.076093|0.096628|0.149156|0.500000|
|2.218053|2.547345|2.998780|3.475130|3.209693|2.674024|2.446159|2.395553|4.712745|3.419662|5.686619|3.379835|2.814436|3.612020|0.065277|2.847624|4.665947|4.093465|0.115265|5.626442|8.933089|17.844547|8.905029|5.644124|4.955443|9.511925|6.850507|15.418012|4.423957|3.788044|3.695525|3.961247|23.177508|3.511709|3.086690|2.502852|16.937914|2.390447|0.063551|0.056651|0.057795|0.083291|0.112368|0.060418|0.064491|0.059307|0.069453|0.092830|0.217927|0.500000|
|1.808993|2.054452|2.377360|2.767670|2.642521|2.221548|2.007260|2.060179|4.077502|3.479360|6.321214|3.755828|3.479738|4.629981|0.085749|3.456094|5.067944|4.087095|0.096657|5.645631|4.984582|5.640269|8.877606|17.707365|8.980648|10.029051|4.821252|7.140422|4.005648|3.921570|4.022329|3.079189|20.368341|3.377727|3.296045|2.807000|20.672579|3.005995|0.050068|0.046414|0.049232|0.065867|0.089721|0.050256|0.058854|0.051331|0.057614|0.077961|0.108033|0.123950|0.500000|
|1.920986|2.240905|2.557172|3.106364|3.171309|2.628356|2.272121|2.506125|5.344623|4.999932|8.570743|6.434868|6.063603|8.133914|0.138633|5.880096|8.457958|6.904947|0.139728|8.862168|5.658712|4.945379|5.639322|9.008823|17.709042|5.763976|3.283571|5.419853|2.756057|2.692857|2.719860|2.319812|15.764423|4.727411|4.327811|3.717409|30.144856|4.586239|0.052022|0.049694|0.051980|0.067980|0.098417|0.056678|0.073777|0.061050|0.070442|0.103204|0.123972|0.107564|0.218723|0.500000|
|1.780277|1.979124|2.299546|2.577950|2.374208|2.026910|1.887205|1.850689|3.475724|2.778840|5.042093|2.822138|2.570872|3.386842|0.063635|2.561158|3.819041|3.091553|0.078773|4.081184|4.306694|5.758503|9.396790|7.689754|4.948415|26.103063|9.419970|10.903811|7.543255|6.949034|6.988363|4.766078|29.004373|2.716146|2.649832|2.261921|15.937554|2.292468|0.050337|0.045491|0.048341|0.065654|0.083427|0.047425|0.051655|0.046741|0.051852|0.066742|0.098513|0.143244|0.235954|0.117492|0.500000|
|1.731007|1.874731|2.170744|2.333913|2.099661|1.827787|1.750394|1.653794|2.948314|2.315607|4.314587|2.262822|2.096857|2.726561|0.052225|2.015206|2.935686|2.369358|0.061879|2.899115|3.062612|3.794456|4.816064|4.267823|3.295183|9.423951|6.762885|8.686860|8.696239|17.563309|6.860586|5.457027|36.429791|2.082706|2.028669|1.795589|12.795148|1.948371|0.049468|0.044030|0.047624|0.063817|0.074461|0.044275|0.045894|0.042398|0.045749|0.056224|0.074856|0.103245|0.129363|0.083233|0.239571|0.500000|
|1.601583|1.701088|1.936652|2.030630|1.834442|1.629556|1.583618|1.481924|2.536613|1.948518|3.592637|1.900560|1.770852|2.319653|0.044745|1.724418|2.505095|1.993380|0.053058|2.363123|2.531883|3.065214|3.575235|3.149892|2.580022|6.494740|5.505239|7.827013|8.800674|17.616236|6.813777|6.867644|54.855921|1.809601|1.773900|1.584024|11.149673|1.658892|0.046215|0.040991|0.044055|0.057296|0.063249|0.040464|0.040830|0.038392|0.041095|0.048905|0.064019|0.087268|0.092225|0.065923|0.144945|0.303165|0.500000|
|1.874889|2.009233|2.342764|2.462081|2.166006|1.892727|1.842322|1.688794|2.962383|2.259540|4.181368|2.153784|1.964021|2.523730|0.048115|1.870254|2.758361|2.259373|0.060497|2.728259|3.009300|3.762011|4.322284|3.604084|2.928842|7.910659|6.958132|9.974748|8.731526|17.557632|5.462505|6.842619|42.617971|1.975988|1.889805|1.670866|11.819784|1.826832|0.054515|0.047382|0.051331|0.070383|0.078347|0.046508|0.046216|0.043461|0.046723|0.056432|0.075833|0.109306|0.101177|0.072984|0.162517|0.301589|0.301673|0.500000|
|1.455298|1.573648|1.761318|1.902184|1.791979|1.595573|1.512734|1.489872|2.575683|1.971175|3.482264|2.027270|1.885774|2.569203|0.049193|1.995494|2.949944|2.253680|0.059936|2.725331|2.962647|3.674018|4.321573|3.679985|2.965263|7.923447|6.953743|9.959258|8.730389|5.462131|17.554785|6.839997|42.653106|2.239816|2.284092|1.969857|13.186149|1.702833|0.041582|0.037863|0.039309|0.050222|0.058575|0.038855|0.041144|0.038336|0.042292|0.051105|0.074061|0.104568|0.105136|0.074215|0.163743|0.140292|0.139302|0.122198|0.500000|
|1.409247|1.507298|1.686621|1.795948|1.674262|1.498250|1.435890|1.392210|2.371960|1.823489|3.282328|1.844976|1.734622|2.340151|0.045249|1.780614|2.587029|1.990578|0.052818|2.361376|2.514375|3.035227|3.573748|3.178655|2.594034|6.496157|5.503351|7.823390|8.800937|6.810051|17.617398|6.872372|54.973404|1.920600|1.944691|1.720443|11.788488|1.599320|0.040335|0.036568|0.038423|0.048651|0.055225|0.036962|0.038513|0.036037|0.039120|0.046628|0.063353|0.085742|0.093935|0.066441|0.145364|0.168952|0.201819|0.139294|0.301691|0.500000|
|1.498168|1.627455|1.838882|1.999955|1.871573|1.650316|1.559295|1.533350|2.701299|2.116269|3.812321|2.171687|2.038087|2.758885|0.053010|2.104242|3.066383|2.363880|0.061482|2.894691|3.030592|3.736371|4.809405|4.337449|3.322923|9.421710|6.753000|8.673685|8.695364|6.865231|17.560701|5.457190|36.468009|2.252758|2.289758|1.997160|13.765116|1.855145|0.042536|0.038748|0.040815|0.052600|0.062378|0.039859|0.042716|0.039328|0.043102|0.052878|0.073775|0.100710|0.134124|0.084247|0.241479|0.205624|0.169245|0.140319|0.301424|0.303309|0.500000|
|1.573550|1.681051|1.883748|1.989463|1.839326|1.648455|1.590886|1.517866|2.569373|1.906306|3.356838|1.899015|1.734695|2.312704|0.044057|1.784977|2.674050|2.098831|0.057574|2.496249|2.856320|3.575908|3.760541|3.037560|2.560973|6.524524|7.120594|13.210645|8.771496|5.480601|6.886435|17.701053|65.397059|2.036133|1.999335|1.733204|11.634835|1.575999|0.045782|0.040825|0.042181|0.054532|0.060863|0.040861|0.041227|0.039263|0.043133|0.050927|0.074533|0.112198|0.082080|0.063360|0.120855|0.122268|0.140472|0.140387|0.205095|0.170776|0.140211|0.500000|
|1.745348|1.853732|2.106463|2.193661|1.976196|1.761489|1.720512|1.593317|2.704703|1.998173|3.567552|1.938212|1.758066|2.298803|0.043734|1.746130|2.612023|2.100215|0.057758|2.496536|2.871894|3.606292|3.759634|3.019500|2.550960|6.520100|7.118137|13.208047|8.773092|6.891765|5.481492|17.701864|65.394716|1.945381|1.870185|1.636172|11.210765|1.612823|0.051320|0.044790|0.046921|0.062272|0.067698|0.043919|0.043069|0.041241|0.044857|0.052855|0.075216|0.114401|0.081283|0.063038|0.120654|0.140319|0.170834|0.205402|0.140318|0.140576|0.122274|0.302794|0.500000|
|1.781146|2.061253|2.184945|2.555850|2.867776|2.615132|2.221874|2.764508|4.832904|3.543907|5.256536|4.530216|4.113765|6.365115|0.109970|6.567736|12.410511|6.304390|0.190605|4.919282|4.412337|3.473386|3.087151|3.251816|3.968294|3.475505|2.314819|4.247663|1.970494|1.827498|1.942081|1.822927|12.567447|17.565273|8.806189|6.939576|39.540740|3.149108|0.048234|0.047976|0.046588|0.056131|0.072992|0.057539|0.079020|0.067777|0.086115|0.112871|0.129060|0.087226|0.079277|0.106256|0.066186|0.052395|0.046214|0.050439|0.056163|0.048661|0.055950|0.052302|0.050224|0.500000|
|1.864760|2.168246|2.367869|2.811615|3.040859|2.658373|2.276313|2.667834|5.128147|3.829287|5.724922|4.810218|4.085203|5.993910|0.101906|5.877863|12.605238|7.715031|0.220661|7.312820|6.747425|4.973068|4.230530|4.373380|5.410173|4.508148|2.937148|5.417288|2.405287|2.186355|2.356114|2.188461|14.678251|17.688301|8.922034|5.540417|32.849658|3.090188|0.051067|0.049491|0.048752|0.061565|0.083137|0.057899|0.075129|0.064955|0.081458|0.114530|0.188210|0.119511|0.101093|0.132707|0.083610|0.062755|0.054369|0.060096|0.068606|0.057795|0.068052|0.063079|0.060033|0.301967|0.500000|
|1.509051|1.703140|1.821201|2.076798|2.212379|2.015519|1.780268|2.060834|3.536989|2.682339|4.240008|3.262692|3.112746|4.937793|0.091004|4.835943|7.609900|4.211888|0.113894|4.072667|3.783488|3.322567|3.133168|3.297627|3.732729|3.649882|2.437477|4.403985|2.102094|1.899478|2.155345|1.934028|13.385317|8.956600|17.573704|8.959321|36.380374|2.524948|0.041405|0.040486|0.039905|0.048085|0.060586|0.046337|0.058520|0.051849|0.061968|0.077424|0.102699|0.084108|0.082993|0.100216|0.070328|0.054420|0.048320|0.051191|0.063953|0.053806|0.062439|0.056404|0.052002|0.212039|0.218239|0.500000|
|1.558125|1.769856|1.922727|2.223078|2.346067|2.089204|1.835056|2.103863|3.816291|3.037590|4.856371|3.842845|3.736809|6.166229|0.111804|6.251548|9.514264|5.003739|0.122400|5.085792|4.293246|3.768371|3.759781|4.276376|5.055871|4.252181|2.708051|4.734585|2.319812|2.115577|2.402249|2.066690|14.229578|8.887951|17.575206|8.828348|44.554369|2.949112|0.042618|0.041412|0.041524|0.050946|0.066124|0.047283|0.060584|0.052490|0.062058|0.081384|0.108144|0.090712|0.107956|0.140582|0.083346|0.061880|0.053365|0.056499|0.070328|0.059337|0.071537|0.059402|0.055188|0.173351|0.214341|0.302466|0.500000|
|1.453438|1.638900|1.718557|1.950681|2.135531|1.995154|1.748157|2.117532|3.435060|2.623908|4.136848|3.264218|3.343716|5.687694|0.109598|5.673289|7.398967|3.849753|0.103726|3.327855|2.952946|2.557873|2.447123|2.651928|3.089260|2.894229|1.935345|3.463982|1.712080|1.597888|1.742017|1.583314|11.218432|6.768791|8.809153|17.634721|56.695938|2.760354|0.039342|0.039374|0.038627|0.044875|0.055707|0.046072|0.061566|0.053650|0.063634|0.076357|0.081518|0.065031|0.068541|0.088402|0.056942|0.046079|0.041099|0.043449|0.050504|0.044331|0.050667|0.045408|0.043005|0.202415|0.140469|0.216819|0.173063|0.500000|
|1.366187|1.530453|1.621531|1.833709|1.963156|1.812919|1.606903|1.881822|3.124005|2.450489|3.970404|3.025611|3.159779|5.453120|0.108424|5.238750|6.516477|3.506776|0.090190|3.245921|2.845365|2.551580|2.540187|2.818688|3.216850|3.041805|2.010182|3.530153|1.796521|1.672572|1.868424|1.640492|11.680733|5.510250|8.795289|17.629500|57.600903|2.654248|0.037130|0.036782|0.036586|0.042841|0.053134|0.042188|0.054755|0.047848|0.055445|0.067413|0.075651|0.064276|0.074749|0.094193|0.060823|0.048626|0.043132|0.044889|0.054314|0.047539|0.055067|0.047010|0.044018|0.140308|0.123795|0.209312|0.215048|0.301409|0.500000|
|2.000830|2.341601|2.454931|2.879288|3.327070|3.079143|2.570039|3.314040|5.530779|5.013537|8.536127|5.892697|8.928232|9.637057|0.208629|4.858905|5.596668|4.215380|0.104495|3.400715|2.800737|2.410204|2.384286|2.730103|3.328290|2.808416|1.825269|3.178475|1.635521|1.645053|1.592733|1.482192|10.614839|3.155611|2.800230|2.911441|27.446559|17.541257|0.051594|0.053423|0.054901|0.062064|0.080257|0.066460|0.111297|0.081579|0.088421|0.111506|0.075124|0.059965|0.072284|0.104793|0.056762|0.048806|0.042176|0.046076|0.043628|0.040984|0.047011|0.040582|0.041331|0.085219|0.080016|0.067598|0.076867|0.077233|0.072869|0.500000|
|1.947032|2.264804|2.450157|2.887569|3.158942|2.801751|2.394385|2.832602|5.180584|5.038026|9.477419|5.887861|8.945895|9.628128|0.209668|4.768451|5.516685|4.245818|0.099757|3.705326|2.967208|2.610659|2.684369|3.206975|3.926396|3.159390|2.007852|3.427768|1.804262|1.836000|1.765346|1.605429|11.485461|3.090497|2.820452|2.859881|26.756682|17.543415|0.050764|0.051190|0.053929|0.063284|0.083802|0.061050|0.090681|0.069959|0.075482|0.099582|0.076530|0.063845|0.087076|0.131547|0.064987|0.055411|0.046896|0.051098|0.047872|0.045301|0.052873|0.043602|0.044520|0.079878|0.079952|0.067660|0.080728|0.073273|0.073063|0.300733|0.500000|
|2.338629|2.805306|3.029124|3.668765|4.206727|3.685281|3.033483|3.707924|7.013774|7.212079|14.078904|6.994355|8.892779|7.719340|0.148151|4.203882|5.321638|4.505375|0.110708|3.808230|3.137537|2.707336|2.685756|3.081768|3.751705|3.139252|2.022034|3.506389|1.799497|1.837690|1.722827|1.618717|11.509687|3.014451|2.627544|2.594012|22.876806|17.702903|0.059820|0.061178|0.064672|0.075959|0.103440|0.076048|0.124318|0.089094|0.095044|0.128892|0.083096|0.066867|0.080979|0.116193|0.063378|0.054867|0.046737|0.052041|0.046662|0.044171|0.050896|0.043876|0.045491|0.079799|0.079839|0.064150|0.073605|0.068174|0.065293|0.299624|0.302790|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">2302.536859</scalar>
</property>
<property dictRef="retrievium:Energy_Vne">
  <scalar dataType="xsd:double" units="nonSI:hartree">-13688.141930</scalar>
</property>
<property dictRef="retrievium:Energy_Coulomb">
  <scalar dataType="xsd:double" units="nonSI:hartree">5185.133300</scalar>
</property>
<property dictRef="retrievium:Energy_Exchange">
  <scalar dataType="xsd:double" units="nonSI:hartree">-253.257553</scalar>
</property>
<property dictRef="retrievium:Energy_Electronic">
  <scalar dataType="xsd:double" units="nonSI:hartree">-6453.729324</scalar>
</property>
<property dictRef="retrievium:Energy_NucRep">
  <scalar dataType="xsd:double" units="nonSI:hartree">4149.242960</scalar>
</property>
<property dictRef="retrievium:Energy_Total">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2304.486364</scalar>
</property>
<property dictRef="retrievium:Virial">
  <scalar dataType="xsd:double" units="nonSI:hartree">2.000847</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">BC6D0DBA1B00002C</scalar>
</property>
<property dictRef="retrievium:DET_MGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">4546800D6F127367</scalar>
</property>
<property dictRef="retrievium:DET_MG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">44C4A5359DE30D37</scalar>
</property>
<property dictRef="retrievium:DET_RGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">420A6B4120000002</scalar>
</property>
<property dictRef="retrievium:DET_RGvalvar">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">B3CA83B4A5A863FD</scalar>
</property>
<property dictRef="retrievium:DET_RGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">43E0E479A98278EC</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:Determinants -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
</module> <!-- End of cc:jobList -->
</module>