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<property dictRef="cc:date">
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<module dictRef="cc:pubInfo">
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<parameter dictRef="cc:requiredCitation">
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  <citation name="Retrievium" />
  <citation name="10.1021/jm300687e" />
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<parameter dictRef="cc:acknowledgements">
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  <acknowledgement name="Compute Canada" />
  <acknowledgement name="NSERC" />
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<parameter dictRef="cc:DOI">
  <scalar dataType="xsd:string">10.1021/jm300687e</scalar>
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<module dictRef="cc:jobList">
<module dictRef="cc:job" id="optimization">
<module dictRef="cc:environment">
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<parameter dictRef="cc:program">
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<parameter dictRef="cc:programVersion">
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<parameter dictRef="cc:Owner">
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<propertyList>
<property dictRef="cc:runDate">
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</module> <!-- End of cc:environment -->
<module id="initialization" dictRef="cc:initialization">
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<parameter dictRef="cc:commandLine">
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<parameter dictRef="cc:method">
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<parameter dictRef="cc:basisSetLabel">
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<parameter dictRef="cc:polarization">
  <scalar dataType="xsd:string">(6D,7F)</scalar>
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<module dictRef="retrievium:chemicalIdentifiers">
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<property dictRef="retrievium:initialCanonicalSMILES">
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<property dictRef="retrievium:initialIsomericSMILES">
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<property dictRef="retrievium:initialStdInChIKey">
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<property dictRef="retrievium:initialStdInChI">
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<property dictRef="retrievium:initialInChI">
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</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
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<propertyList>
<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
  <scalar dataType="xsd:string">CCCCN(CC(=O)N1c2ccccc2-n3cccc3[C@H]1c4ccc(cc4)Cl)C(=O)Cc5cccs5</scalar>
</property>
<property dictRef="cc:frameWorkGroup">
  <scalar dataType="xsd:string">C01[X(C29H28Cl1N3O2S1)]</scalar>
</property>
<property dictRef="cc:degreeOfFreedom">
  <scalar dataType="xsd:string">186</scalar>
</property>
<property dictRef="cc:pointGroup">
  <scalar dataType="xsd:string">C01</scalar>
</property>
<property dictRef="cc:basiscount">
  <scalar dataType="xsd:integer">604</scalar>
</property>
</propertyList>
<bondArray>
  <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
  <bond atomRefs2="a1 a38" id="a1_a38" order="S" />
  <bond atomRefs2="a1 a39" id="a1_a39" order="S" />
  <bond atomRefs2="a1 a40" id="a1_a40" order="S" />
  <bond atomRefs2="a2 a3" id="a2_a3" order="S" />
  <bond atomRefs2="a2 a41" id="a2_a41" order="S" />
  <bond atomRefs2="a2 a42" id="a2_a42" order="S" />
  <bond atomRefs2="a3 a4" id="a3_a4" order="S" />
  <bond atomRefs2="a3 a43" id="a3_a43" order="S" />
  <bond atomRefs2="a3 a44" id="a3_a44" order="S" />
  <bond atomRefs2="a5 a4" id="a5_a4" order="S" />
  <bond atomRefs2="a4 a45" id="a4_a45" order="S" />
  <bond atomRefs2="a4 a46" id="a4_a46" order="S" />
  <bond atomRefs2="a5 a6" id="a5_a6" order="S" />
  <bond atomRefs2="a5 a30" id="a5_a30" order="S" />
  <bond atomRefs2="a7 a6" id="a7_a6" order="S" />
  <bond atomRefs2="a6 a47" id="a6_a47" order="S" />
  <bond atomRefs2="a6 a48" id="a6_a48" order="S" />
  <bond atomRefs2="a8 a7" id="a8_a7" order="D" />
  <bond atomRefs2="a9 a7" id="a9_a7" order="S" />
  <bond atomRefs2="a9 a10" id="a9_a10" order="S" />
  <bond atomRefs2="a9 a21" id="a9_a21" order="S" />
  <bond atomRefs2="a10 a11" id="a10_a11" order="A" />
  <bond atomRefs2="a10 a15" id="a10_a15" order="A" />
  <bond atomRefs2="a11 a12" id="a11_a12" order="A" />
  <bond atomRefs2="a11 a49" id="a11_a49" order="S" />
  <bond atomRefs2="a12 a13" id="a12_a13" order="A" />
  <bond atomRefs2="a12 a50" id="a12_a50" order="S" />
  <bond atomRefs2="a13 a14" id="a13_a14" order="A" />
  <bond atomRefs2="a13 a51" id="a13_a51" order="S" />
  <bond atomRefs2="a14 a15" id="a14_a15" order="A" />
  <bond atomRefs2="a14 a52" id="a14_a52" order="S" />
  <bond atomRefs2="a16 a15" id="a16_a15" order="S" />
  <bond atomRefs2="a16 a17" id="a16_a17" order="S" />
  <bond atomRefs2="a16 a20" id="a16_a20" order="S" />
  <bond atomRefs2="a17 a18" id="a17_a18" order="D" />
  <bond atomRefs2="a17 a53" id="a17_a53" order="S" />
  <bond atomRefs2="a18 a19" id="a18_a19" order="A" />
  <bond atomRefs2="a18 a54" id="a18_a54" order="S" />
  <bond atomRefs2="a19 a20" id="a19_a20" order="D" />
  <bond atomRefs2="a19 a55" id="a19_a55" order="S" />
  <bond atomRefs2="a20 a21" id="a20_a21" order="S" />
  <bond atomRefs2="a21 a22" id="a21_a22" order="S" />
  <bond atomRefs2="a23 a21" id="a23_a21" order="S" />
  <bond atomRefs2="a23 a24" id="a23_a24" order="A" />
  <bond atomRefs2="a23 a28" id="a23_a28" order="A" />
  <bond atomRefs2="a24 a25" id="a24_a25" order="A" />
  <bond atomRefs2="a24 a56" id="a24_a56" order="S" />
  <bond atomRefs2="a25 a26" id="a25_a26" order="A" />
  <bond atomRefs2="a25 a57" id="a25_a57" order="S" />
  <bond atomRefs2="a26 a27" id="a26_a27" order="A" />
  <bond atomRefs2="a29 a26" id="a29_a26" order="S" />
  <bond atomRefs2="a27 a28" id="a27_a28" order="A" />
  <bond atomRefs2="a27 a58" id="a27_a58" order="S" />
  <bond atomRefs2="a28 a59" id="a28_a59" order="S" />
  <bond atomRefs2="a31 a30" id="a31_a30" order="D" />
  <bond atomRefs2="a30 a32" id="a30_a32" 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="a33 a34" id="a33_a34" order="D" />
  <bond atomRefs2="a37 a33" id="a37_a33" order="S" />
  <bond atomRefs2="a34 a35" id="a34_a35" order="A" />
  <bond atomRefs2="a34 a62" id="a34_a62" order="S" />
  <bond atomRefs2="a35 a36" id="a35_a36" order="D" />
  <bond atomRefs2="a35 a63" id="a35_a63" order="S" />
  <bond atomRefs2="a37 a36" id="a37_a36" order="S" />
  <bond atomRefs2="a36 a64" id="a36_a64" order="S" />
</bondArray>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">CCCCN(C(=O)Cc1cccs1)CC(=O)N1c2ccccc2n2c([C@H]1c1ccc(cc1)Cl)ccc2</scalar>
</property>
<property dictRef="retrievium:finalCanonicalSMILES">
  <scalar dataType="xsd:string">CCCCN(C(=O)Cc1cccs1)CC(=O)N1c2ccccc2n2c([C@H]1c1ccc(cc1)Cl)ccc2</scalar>
</property>
<property dictRef="retrievium:finalIsomericSMILES">
  <scalar dataType="xsd:string">CCCCN(CC(=O)N1[C@H](c2ccc(Cl)cc2)c3cccn3c4ccccc14)C(=O)Cc5sccc5</scalar>
</property>
<property dictRef="retrievium:finalStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=UHNJZSNMURFEQC-GDLZYMKVSA-N</scalar>
</property>
<property dictRef="retrievium:finalStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C29H28ClN3O2S/c1-2-3-16-31(27(34)19-23-8-7-18-36-23)20-28(35)33-25-10-5-4-9-24(25)32-17-6-11-26(32)29(33)21-12-14-22(30)15-13-21/h4-15,17-18,29H,2-3,16,19-20H2,1H3/t29-/m1/s1</scalar>
</property>
<property dictRef="retrievium:finalInChI">
  <scalar dataType="xsd:string">InChI=1/C29H28ClN3O2S/c1-2-3-16-31(27(34)19-23-8-7-18-36-23)20-28(35)33-25-10-5-4-9-24(25)32-17-6-11-26(32)29(33)21-12-14-22(30)15-13-21/h4-15,17-18,29H,2-3,16,19-20H2,1H3/t29-/m1/s1</scalar>
</property>
</propertyList>
</module>
<module dictRef="cc:QMEnergies">
<propertyList>
<property dictRef="cc:nucRepulsion">
  <scalar dataType="xsd:double" units="nonSI:hartree">4112.5761902697</scalar>
</property>
<property dictRef="cc:HF">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2284.5566652</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">22392.8414</scalar>
</property>
</propertyList>
<module dictRef="cc:orbitals">
<propertyList>
<property dictRef="cc:numoccOrb">
  <scalar dataType="xsd:integer" units="SI:none">136</scalar>
</property>
<property dictRef="cc:numVirtOrb">
  <scalar dataType="xsd:integer" units="SI:none">468</scalar>
</property>
<property dictRef="cc:numOrbitals">
  <scalar dataType="xsd:integer" units="SI:none">604</scalar>
</property>
<table tableType="columnBased" rows="604" columns="3">
<arrayList>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:occSymmmetry" size="136">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|</array>
  <array dataType="xsd:double" dictRef="cc:occEigenvalues" units="nonSI:hartree" size="136">-104.81962 -91.96044 -20.53482 -20.53015 -15.62667 -15.60898 -15.59364 -11.36011 -11.35379 -11.30401 -11.29619 -11.28999 -11.28168 -11.28032 -11.27123 -11.26614 -11.26359 -11.25894 -11.25599 -11.25343 -11.24905 -11.24228 -11.24071 -11.24042 -11.23965 -11.23873 -11.23713 -11.23626 -11.23166 -11.23157 -11.23065 -11.23026 -11.22828 -11.22051 -11.21994 -11.21909 -10.55302 -8.97103 -8.02241 -8.01910 -8.01907 -6.65367 -6.65271 -6.65102 -1.41166 -1.39735 -1.34067 -1.26983 -1.25785 -1.18781 -1.17226 -1.16576 -1.12019 -1.08880 -1.08755 -1.06176 -1.05420 -1.03340 -1.02670 -1.00805 -0.99554 -0.99276 -0.98121 -0.97537 -0.93716 -0.92252 -0.88809 -0.86783 -0.85510 -0.84509 -0.81444 -0.80720 -0.79476 -0.78221 -0.76141 -0.75487 -0.74386 -0.73542 -0.72058 -0.71248 -0.70921 -0.70323 -0.68414 -0.66844 -0.66752 -0.65813 -0.65092 -0.64644 -0.64248 -0.63603 -0.63135 -0.61914 -0.61647 -0.60816 -0.60422 -0.59706 -0.59529 -0.59221 -0.58997 -0.57921 -0.57392 -0.56639 -0.56546 -0.56424 -0.55302 -0.54762 -0.54083 -0.53590 -0.53286 -0.52681 -0.51756 -0.51517 -0.51253 -0.51011 -0.50626 -0.50420 -0.50187 -0.50009 -0.49345 -0.48652 -0.48144 -0.46241 -0.45854 -0.44644 -0.43517 -0.42453 -0.41555 -0.39037 -0.37698 -0.34257 -0.33630 -0.32838 -0.32708 -0.31920 -0.30901 -0.29922</array>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:virtSymmmetry" size="468">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|</array>
  <array dataType="xsd:double" dictRef="cc:virtEigenvalues" units="nonSI:hartree" size="468">0.12178 0.12436 0.13627 0.13802 0.14038 0.18088 0.19255 0.19687 0.20206 0.21046 0.21588 0.23319 0.23518 0.23779 0.24509 0.24668 0.25570 0.26039 0.26314 0.26706 0.27393 0.28285 0.28920 0.29063 0.29562 0.29915 0.30464 0.30740 0.31010 0.31256 0.31854 0.32081 0.32770 0.32999 0.33334 0.33463 0.33730 0.34285 0.35309 0.35446 0.35695 0.36667 0.36926 0.37248 0.38237 0.39111 0.39240 0.40420 0.41763 0.42424 0.42747 0.43262 0.43390 0.44040 0.44988 0.45323 0.46198 0.46324 0.46643 0.47103 0.47552 0.48349 0.49004 0.50299 0.50387 0.51629 0.51997 0.52779 0.54502 0.54564 0.56865 0.57459 0.59064 0.59756 0.60693 0.61158 0.62167 0.62675 0.64073 0.64347 0.64604 0.64854 0.66150 0.67351 0.67575 0.68104 0.69984 0.70711 0.71069 0.72007 0.72291 0.72552 0.73289 0.73690 0.73993 0.74520 0.75438 0.76569 0.77430 0.77745 0.78178 0.78413 0.78640 0.78892 0.79799 0.80319 0.80689 0.80980 0.81347 0.81634 0.81697 0.82248 0.82605 0.83021 0.83300 0.83571 0.83789 0.84032 0.84543 0.84731 0.85269 0.86003 0.86214 0.86497 0.87010 0.87674 0.87839 0.88584 0.89582 0.89667 0.91277 0.91444 0.91730 0.92325 0.93217 0.94136 0.94587 0.95425 0.96084 0.96624 0.97398 0.98274 0.98512 0.99065 0.99567 1.00292 1.00912 1.01551 1.03363 1.03571 1.03976 1.04960 1.06168 1.06988 1.07138 1.07858 1.08388 1.08933 1.09256 1.09657 1.10606 1.10716 1.10777 1.11267 1.11329 1.11526 1.11961 1.12171 1.12685 1.13118 1.13273 1.13685 1.13908 1.14179 1.15190 1.15308 1.15403 1.15920 1.16479 1.16850 1.17012 1.17352 1.17499 1.18185 1.18353 1.18893 1.20093 1.20213 1.20658 1.20890 1.21062 1.21242 1.21557 1.21624 1.21804 1.22938 1.23177 1.23592 1.24715 1.25820 1.26109 1.26453 1.26668 1.27244 1.27957 1.28278 1.29485 1.30333 1.30745 1.31711 1.32099 1.33023 1.33866 1.34119 1.36254 1.36772 1.37571 1.38731 1.39346 1.39928 1.40616 1.41103 1.41312 1.43124 1.43252 1.44242 1.44549 1.46002 1.46304 1.46822 1.47995 1.49512 1.51796 1.52455 1.53662 1.55175 1.56296 1.57402 1.58450 1.59558 1.60503 1.61587 1.62490 1.62884 1.63399 1.64764 1.65612 1.66749 1.68052 1.68421 1.69813 1.70688 1.70812 1.71681 1.72163 1.72831 1.73601 1.73916 1.74389 1.74781 1.75094 1.76001 1.76947 1.77342 1.78284 1.78584 1.79427 1.80274 1.80571 1.82277 1.84123 1.84791 1.86565 1.88513 1.89232 1.91036 1.91990 1.93968 1.96690 1.97394 1.98534 2.00348 2.02317 2.02771 2.03979 2.04644 2.08071 2.08361 2.08781 2.09888 2.10502 2.11287 2.12270 2.12405 2.13113 2.13838 2.14748 2.15202 2.15756 2.16416 2.17024 2.18579 2.19257 2.19922 2.21256 2.22245 2.22387 2.23100 2.23335 2.24206 2.25289 2.26297 2.26773 2.27640 2.28018 2.28458 2.29509 2.30221 2.30815 2.31691 2.32182 2.32675 2.33055 2.33470 2.34374 2.34861 2.35887 2.36420 2.38269 2.38877 2.40631 2.41605 2.42040 2.42827 2.44285 2.45357 2.45979 2.46885 2.47254 2.48044 2.48700 2.49751 2.50259 2.50766 2.52008 2.52850 2.53590 2.54470 2.55358 2.56292 2.56844 2.58028 2.59043 2.59576 2.59801 2.60363 2.60838 2.62189 2.62566 2.63210 2.64295 2.64372 2.65051 2.66377 2.66735 2.67427 2.68399 2.69233 2.70422 2.70893 2.72659 2.73030 2.74365 2.75468 2.75805 2.77968 2.80064 2.82653 2.84753 2.86266 2.86591 2.89779 2.89923 2.91234 2.92436 2.93443 2.94301 2.95380 2.96161 2.96497 2.97283 2.98157 2.98869 3.00580 3.00816 3.02226 3.02567 3.03113 3.04096 3.06394 3.08086 3.08991 3.09671 3.11125 3.12315 3.13547 3.14106 3.14666 3.15336 3.16102 3.17077 3.18282 3.19144 3.21637 3.22935 3.26257 3.28239 3.29739 3.36380 3.38227 3.39061 3.43419 3.44701 3.45481 3.47990 3.49821 3.57875 3.59655 3.61515 3.76571 3.79757 3.88186 4.37345 4.47656 4.49428 4.50579 4.52717 4.53648 4.54300 4.54614 4.55629 4.56569 4.57865 4.58618 4.59260 4.61458 4.62824 4.65401 4.70065 4.71127 4.72275 4.76180 4.78772 4.80224 4.81501 4.82907 4.84144 4.85167 4.85706 4.94045 4.94312 4.96492 5.00829 5.03649 5.06626 5.11102 5.22010 5.27739</array>
</arrayList>
</table>
<property dictRef="cc:HOMO-LUMO">
  <scalar dataType="xsd:double" units="nonSI:eV">11.45590</scalar>
</property>
</propertyList>
</module> <!-- End of cc:orbitals -->
<module dictRef="cc:moments">
<propertyList>
<property dictRef="cc:dipoleMomentVector">
  <array dataType="xsd:double" units="nonSI:debye" size="3">0.8099 -4.1269 -0.1185</array>
</property>
<property dictRef="cc:dipoleMomentTotal">
  <scalar dataType="xsd:double" units="nonSI:debye">4.2073</scalar>
</property>
<property dictRef="cc:quadrupoleMoment">
<table tableType="columnBased" rows="6" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:coordinateLabel" delimiter="|" size="6">|XX|YY|ZZ|XY|XZ|YZ|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms" size="6">-207.9219 -228.2992 -217.2221 9.4934 -2.1536 11.4734</array>
</arrayList>
</table>
</property>
<property dictRef="cc:tracelessQuadrupoleMoment">
<table tableType="columnBased" rows="6" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:coordinateLabel" delimiter="|" size="6">|XX|YY|ZZ|XY|XZ|YZ|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms" size="6">9.8925 -10.4848 0.5923 9.4934 -2.1536 11.4734</array>
</arrayList>
</table>
</property>
<property dictRef="cc:octapole_Moment">
<table tableType="columnBased" rows="10" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:coordinateLabel" delimiter="|" size="10">|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms2" size="10">-39.0775 -20.0296 43.0555 93.2968 -59.8356 49.5587 -13.5622 9.2635 8.9116 9.4108</array>
</arrayList>
</table>
</property>
<property dictRef="cc:hexadecapole_Moment">
<table tableType="columnBased" rows="15" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:hexadecapole_Moment" delimiter="|" size="15">|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|</array>
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</arrayList>
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  <array dataType="xsd:double" dictRef="cc:redmass" units="nonSI:dalton" size="186">6.4831 8.1909 5.4607 5.8867 4.5620 5.9772 3.9684 7.7766 4.9955 4.8514 1.7421 7.4830 5.2172 5.1878 5.4657 4.7221 2.9175 5.8755 4.8103 4.2583 6.8568 3.8514 4.5515 1.8268 1.8425 4.9169 3.9662 4.7053 4.5559 3.3270 5.7800 4.7289 4.4721 5.3023 4.2759 4.6995 3.1555 5.8657 3.4359 6.2512 4.4132 4.4443 5.0078 3.6105 3.3596 3.5903 3.0546 3.4479 3.8555 4.4130 4.1659 4.0976 6.9436 5.7023 4.9586 5.6670 4.1926 2.9237 1.2723 4.3375 1.9171 1.8928 3.9087 1.4377 3.1138 2.4615 1.6690 1.3500 2.8666 2.2322 3.8511 3.7020 1.6787 1.3144 2.7686 1.5408 1.6034 4.1470 1.7900 1.3719 3.2648 1.2579 1.6752 1.8275 2.8616 1.3800 3.0645 1.5539 2.7086 3.5539 1.3157 1.6093 1.3770 1.7334 2.2617 2.1270 2.7305 2.9464 2.6197 1.2142 2.7132 2.6350 2.1847 1.5730 3.0615 2.8586 2.3169 1.8403 2.5974 1.7768 1.4845 1.8023 1.6670 1.2786 1.5775 1.7733 2.2380 1.4830 1.4699 1.5128 1.6800 1.6083 1.7970 1.0663 1.3552 1.4951 2.5160 2.6125 1.6167 1.8202 1.8327 1.4768 2.5032 1.3957 1.4560 1.9699 3.1896 1.9580 1.2553 1.1148 1.0769 2.8454 1.1088 1.0416 5.8890 1.1171 3.3028 1.1176 2.2088 3.1665 5.6215 6.3482 5.6622 6.5491 5.2544 6.0150 11.2187 12.2512 1.0593 1.0586 1.0412 1.1024 1.0632 1.1050 1.0703 1.0870 1.0857 1.1010 1.1014 1.1006 1.0885 1.0924 1.0880 1.0911 1.0931 1.0917 1.0901 1.0968 1.0949 1.0956 1.0960 1.0940 1.0950 1.0974 1.0995 1.1023</array>
  <array dataType="xsd:double" dictRef="cc:forceconst" units="nonSI:mdyn.Angstrom-1" size="186">0.0004 0.0009 0.0015 0.0022 0.0021 0.0048 0.0047 0.0102 0.0099 0.0122 0.0060 0.0336 0.0288 0.0303 0.0376 0.0419 0.0296 0.0720 0.0775 0.0768 0.2010 0.1211 0.1647 0.0709 0.0781 0.2361 0.2084 0.2917 0.2969 0.2215 0.4097 0.3741 0.3930 0.5400 0.4917 0.5816 0.3942 0.7559 0.4733 0.9186 0.7033 0.7276 0.8507 0.6481 0.6309 0.7713 0.6854 0.7883 0.9031 1.1027 1.0976 1.0984 1.9580 1.7409 1.5338 1.8187 1.4676 1.0426 0.4651 1.5982 0.7298 0.7222 1.5221 0.5708 1.2725 1.0445 0.7220 0.5920 1.3451 1.0687 1.8571 1.8748 0.8554 0.7049 1.5209 0.8635 0.9000 2.3365 1.0183 0.8046 1.9626 0.7758 1.0748 1.1866 1.9058 0.9382 2.1557 1.1021 1.9246 2.5778 0.9571 1.1842 1.0285 1.3006 1.7168 1.6472 2.1376 2.4615 2.2067 1.0440 2.3434 2.3004 1.9419 1.4136 2.7836 2.6548 2.1663 1.7415 2.5602 1.7998 1.5217 1.8652 1.7337 1.3346 1.6852 1.9100 2.4422 1.7491 1.7378 1.7905 2.0053 1.9307 2.1904 1.3256 1.7014 1.9099 3.2511 3.4334 2.1500 2.4781 2.4989 2.0267 3.5904 2.0165 2.1128 2.9214 4.8035 2.9730 1.9219 1.7391 1.6972 4.4889 1.7616 1.6591 9.4394 1.8009 5.3281 1.8439 3.6514 5.3298 10.2567 11.7215 10.5121 12.4582 10.0993 11.6509 24.4781 27.2821 6.3446 6.3660 6.2882 6.6870 6.5192 6.7967 6.6479 6.8146 6.8160 6.9255 6.9474 7.1225 7.0997 7.2244 7.2729 7.3624 7.3804 7.3751 7.3816 7.4577 7.4714 7.4835 7.4929 7.5292 7.5962 7.6282 7.6792 7.8230</array>
  <array dataType="xsd:double" dictRef="cc:irintensity" units="nonSI:km.mol-1" size="186">0.0225 0.2387 0.2071 0.2843 0.1153 1.0467 0.0759 0.1436 0.7289 0.2733 0.4304 2.3567 2.6731 1.0106 0.5916 3.9331 1.4266 2.9315 0.8111 0.2376 2.2950 3.8752 1.1123 0.2535 0.0802 1.7469 1.1066 1.5212 1.7778 0.1131 0.3483 3.6305 2.7177 0.2091 19.5123 2.4216 1.6247 5.4253 10.3555 25.1412 21.9231 4.3036 3.6655 16.3597 4.5874 1.7194 0.5595 4.0118 26.8412 4.6332 1.1721 9.3678 1.2543 1.6196 7.6521 2.5342 7.0196 2.7287 3.5957 6.2656 24.1127 54.4045 4.5827 50.6940 21.4549 51.7602 26.0834 8.0801 15.2580 35.8860 22.9074 7.2336 20.7671 2.0922 26.2455 10.5120 3.7744 11.4029 1.7252 0.3968 34.2355 0.9776 2.4184 4.6930 6.5746 2.1198 0.5081 2.1471 4.8452 28.4702 0.1629 1.6930 3.6997 2.4882 2.5567 2.9311 21.7092 13.0650 0.3097 0.2823 47.2674 8.8573 4.9760 15.1642 17.2228 26.2915 24.5048 110.9519 34.4315 10.3934 0.6245 55.3356 35.5420 5.9573 22.4638 99.2530 69.6934 110.6012 112.3618 88.5159 63.6024 46.3578 30.9933 1.2563 4.2858 6.6167 122.9745 62.6548 5.0131 16.1928 25.4123 16.3311 13.9327 18.9356 10.2962 229.6109 95.4046 91.1330 46.9374 21.2429 3.3482 23.9704 12.2427 5.1044 18.7955 11.6958 39.9764 23.0619 68.4815 266.8089 1.2664 3.5846 2.0860 15.7786 12.6434 21.1427 446.5973 263.9395 19.1270 35.1922 39.8268 0.5228 17.9828 27.9064 14.5952 24.0538 73.5884 69.0269 9.9256 44.5869 14.7030 6.5028 3.2197 1.6273 23.3953 10.7018 2.7361 18.1223 10.1181 3.7636 3.6847 7.5902 1.9780 6.8020 3.7229 2.9066</array>
  <array dataType="xsd:double" dictRef="cc:ramanActive" units="nonSI:Angstrom4.amu-1" size="186">0.4109 0.1299 1.4128 5.6847 1.4207 5.9039 5.3041 3.0703 2.1830 4.0328 0.3388 1.2556 0.4932 2.4330 0.9187 2.6429 0.3590 0.7095 1.7994 2.0506 0.9931 2.7692 1.7791 0.2184 0.4439 1.7584 1.2840 3.4556 3.3166 1.4929 1.7095 3.3542 2.6789 1.8372 1.7916 1.2548 0.4294 8.2780 0.5026 4.3253 2.5143 3.5410 2.7842 1.4577 0.5515 1.2420 0.7664 2.1435 1.5880 2.5098 1.6133 1.9827 7.2531 1.6013 4.0079 4.8314 7.0887 1.9147 0.6398 8.3350 4.8692 5.7558 4.6476 2.0840 3.4022 1.3798 2.1586 0.8099 5.6952 4.2214 15.2009 3.5951 2.7596 2.2860 4.8340 3.5683 5.4587 6.7810 13.1566 2.3016 6.6078 0.2389 2.4426 4.4219 1.7765 1.1194 5.3349 0.8813 0.5837 1.0024 0.2986 4.5477 0.4738 1.9586 13.0707 17.6209 1.2100 6.2965 2.7272 10.5929 12.3522 23.4439 8.3117 1.9932 11.2947 3.3589 1.2820 1.9621 2.5293 0.9402 4.4864 5.5658 4.1907 14.7740 9.9420 4.7559 3.6720 0.7124 1.0900 0.4629 3.3871 5.4212 9.6207 33.1334 4.6848 2.7382 77.3609 8.4127 5.8876 8.9455 3.5755 1.4919 2.4256 1.9337 1.6593 6.1048 35.3703 13.4691 5.4387 6.3553 33.9903 17.8419 4.3223 19.9961 105.3364 8.0304 48.4897 8.1621 0.7636 21.5485 10.3267 5.9596 11.3581 36.1092 38.3585 58.3156 7.3589 21.4298 63.3502 1.2549 161.4666 122.8364 61.8393 2.8841 30.1195 68.1351 50.4078 119.1369 49.2389 32.2364 57.3130 61.5500 63.3519 70.2316 109.6215 71.0375 57.8152 157.2610 127.3192 29.1805 172.7131 73.3438 73.3382 148.9030 160.2259 107.1263</array>
  <array dataType="xsd:double" dictRef="cc:depolarP" units="nonSI:amu" size="186">0.7500 0.7404 0.7499 0.7447 0.7497 0.7295 0.7482 0.7493 0.7420 0.7490 0.7187 0.7175 0.6902 0.7490 0.7334 0.7057 0.5662 0.6019 0.1396 0.7465 0.7355 0.3797 0.6386 0.5653 0.5988 0.7349 0.4395 0.4735 0.7478 0.5753 0.7490 0.5187 0.0519 0.7070 0.2914 0.7447 0.3609 0.1369 0.7308 0.7499 0.7500 0.6049 0.6244 0.6823 0.6954 0.2583 0.5035 0.1135 0.6145 0.5762 0.2786 0.4870 0.7217 0.5907 0.3184 0.3303 0.0640 0.3736 0.4564 0.1526 0.3189 0.2550 0.6568 0.7482 0.1401 0.3339 0.3424 0.3326 0.4769 0.4700 0.0633 0.2452 0.5586 0.4582 0.3257 0.7447 0.7232 0.5566 0.1661 0.7254 0.3455 0.7045 0.5353 0.3376 0.3493 0.4640 0.1525 0.7064 0.6338 0.0932 0.4001 0.3248 0.7447 0.7497 0.6901 0.1011 0.5118 0.1072 0.3639 0.5627 0.0913 0.7379 0.1082 0.4321 0.3112 0.2037 0.6417 0.7340 0.7225 0.5256 0.3823 0.6820 0.2352 0.5968 0.7258 0.3245 0.1146 0.7483 0.7466 0.7359 0.2835 0.3983 0.2945 0.7473 0.2373 0.6437 0.2539 0.7498 0.2045 0.3795 0.6608 0.4939 0.6028 0.6613 0.6566 0.7306 0.2412 0.7496 0.6080 0.7227 0.7060 0.0956 0.2224 0.7499 0.2833 0.5451 0.4020 0.6581 0.7476 0.3938 0.0460 0.6884 0.3606 0.5018 0.5454 0.6519 0.5894 0.3376 0.2185 0.6164 0.0134 0.7012 0.0615 0.1502 0.3262 0.2404 0.2337 0.4839 0.5243 0.4430 0.2853 0.1729 0.7310 0.4071 0.5236 0.7049 0.6958 0.1369 0.2701 0.2289 0.1395 0.6832 0.1842 0.2692 0.2252 0.1722</array>
  <array dataType="xsd:double" dictRef="cc:depolarU" units="nonSI:amu" size="186">0.8571 0.8508 0.8570 0.8537 0.8569 0.8436 0.8560 0.8567 0.8519 0.8565 0.8364 0.8355 0.8167 0.8565 0.8462 0.8275 0.7231 0.7515 0.2449 0.8549 0.8476 0.5504 0.7794 0.7223 0.7491 0.8472 0.6106 0.6427 0.8557 0.7304 0.8565 0.6831 0.0988 0.8284 0.4512 0.8537 0.5304 0.2409 0.8445 0.8571 0.8571 0.7538 0.7688 0.8111 0.8203 0.4106 0.6697 0.2038 0.7612 0.7311 0.4358 0.6550 0.8384 0.7427 0.4830 0.4966 0.1203 0.5440 0.6268 0.2648 0.4836 0.4063 0.7928 0.8559 0.2457 0.5006 0.5101 0.4992 0.6458 0.6395 0.1191 0.3938 0.7168 0.6285 0.4914 0.8537 0.8393 0.7151 0.2849 0.8408 0.5135 0.8267 0.6973 0.5047 0.5178 0.6339 0.2646 0.8279 0.7759 0.1705 0.5715 0.4904 0.8537 0.8570 0.8166 0.1836 0.6770 0.1936 0.5336 0.7202 0.1674 0.8492 0.1952 0.6035 0.4747 0.3385 0.7818 0.8466 0.8389 0.6890 0.5531 0.8110 0.3808 0.7475 0.8411 0.4900 0.2057 0.8561 0.8549 0.8479 0.4417 0.5697 0.4550 0.8553 0.3836 0.7833 0.4049 0.8570 0.3395 0.5502 0.7958 0.6612 0.7521 0.7961 0.7927 0.8443 0.3887 0.8569 0.7562 0.8390 0.8276 0.1744 0.3639 0.8571 0.4416 0.7056 0.5735 0.7938 0.8555 0.5651 0.0879 0.8154 0.5301 0.6683 0.7059 0.7893 0.7417 0.5048 0.3587 0.7627 0.0264 0.8244 0.1158 0.2612 0.4919 0.3877 0.3789 0.6522 0.6879 0.6140 0.4439 0.2948 0.8446 0.5787 0.6873 0.8269 0.8206 0.2408 0.4253 0.3725 0.2448 0.8118 0.3112 0.4242 0.3676 0.2937</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="64" columns="3">
<arrayList>
  <array dataType="xsd:integer" dictRef="cc:serial" units="SI:none" size="64">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</array>
  <array dataType="xsd:integer" dictRef="g:elementType" units="SI:none" size="64">6 6 6 6 7 6 6 8 7 6 6 6 6 6 6 7 6 6 6 6 6 1 6 6 6 6 6 6 17 6 8 6 6 6 6 6 16 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="64">12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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">16781.5216 28499.5963 36491.0780</array>
</property>
<property dictRef="cc:eigenvectors">
  <matrix rows="3" columns="3" dataType="xsd:double">0.99990 -0.01249 -0.00686 0.01272 0.99932 0.03453 0.00643 -0.03462 0.99938</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">0.00516 0.00304 0.00237</array>
</property>
<property dictRef="cc:rotationalConstants">
  <array dataType="xsd:double" units="SI:GHz" size="3">0.10754 0.06333 0.04946</array>
</property>
<property dictRef="cc:vibrationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="186">14.68 19.63 30.80 36.12 40.04 53.22 64.40 67.78 83.42 94.06 110.36 125.66 139.31 143.23 155.55 176.53 188.83 207.51 237.85 251.68 320.90 332.31 356.56 369.32 385.82 410.77 429.67 466.74 478.51 483.65 499.02 527.20 555.67 598.19 635.64 659.43 662.48 672.89 695.69 718.53 748.27 758.44 772.54 794.18 812.26 868.77 887.88 896.27 907.21 936.98 962.13 970.46 995.36 1035.70 1042.48 1061.86 1108.98 1119.32 1133.35 1137.78 1156.48 1157.84 1169.71 1181.09 1198.26 1221.03 1232.80 1241.21 1284.01 1296.95 1301.63 1333.91 1338.03 1372.68 1389.27 1403.22 1404.36 1406.98 1413.76 1435.46 1453.28 1472.03 1501.41 1510.42 1529.67 1545.49 1572.12 1578.54 1580.04 1596.38 1598.70 1607.92 1619.95 1623.63 1633.09 1649.51 1658.48 1713.26 1720.33 1738.12 1742.01 1751.37 1767.19 1776.90 1787.33 1806.36 1812.48 1823.43 1860.96 1886.54 1897.78 1906.84 1911.55 1915.07 1937.33 1945.35 1958.08 2035.65 2038.03 2039.21 2047.87 2053.71 2069.50 2089.91 2100.27 2118.56 2130.73 2148.85 2161.60 2187.08 2188.72 2195.85 2244.86 2253.04 2258.01 2282.69 2300.27 2309.69 2319.32 2341.17 2353.11 2354.34 2362.67 2365.68 2373.11 2379.88 2380.75 2407.61 2410.05 2431.82 2531.91 2547.03 2554.01 2585.26 2598.68 2608.73 2768.77 2797.16 4587.40 4596.51 4606.50 4616.50 4641.47 4648.67 4671.54 4693.19 4696.54 4701.04 4707.72 4768.36 4787.22 4820.40 4846.28 4869.18 4870.59 4871.85 4877.77 4887.80 4896.49 4898.74 4901.13 4917.33 4937.05 4941.91 4953.63 4993.47</array>
</property>
<property dictRef="cc:Energy_ZPVE">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.553731</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.584179</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnthalpy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.585124</scalar>
</property>
<property dictRef="cc:thermalCorrectionToGibbsEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.485698</scalar>
</property>
<property dictRef="cc:Energy_0K">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2284.002934</scalar>
</property>
<property dictRef="cc:Energy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2283.972486</scalar>
</property>
<property dictRef="cc:Enthalpy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2283.971542</scalar>
</property>
<property dictRef="cc:GibbsEnergy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2284.070967</scalar>
</property>
<property dictRef="cc:Entropy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree.K-1">3.334731D-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">16-Feb-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 CCCCN(CC(=O)N1c2ccccc2-n3cccc3[C@H]1c4ccc(cc4)Cl)C(=O)Cc5cccs5 C16570120</scalar>
</parameter>
<parameter dictRef="cc:method">
  <scalar dataType="xsd:string">RHF</scalar>
</parameter>
<parameter dictRef="cc:basisSetLabel">
  <scalar dataType="xsd:string">6-31G(d)</scalar>
</parameter>
<parameter dictRef="cc:polarization">
  <scalar dataType="xsd:string">(6D,10F)</scalar>
</parameter>
</parameterList>
<formula formalCharge="0" concise="C 29 H 28 N 3 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="0">
<formula formalCharge="0" concise="C 29 H 28 N 3 O 2 S 1 Cl 1" />
<property dictRef="cc:PointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<atomArray>
  <atom id="a1" elementType="C" x3="4.4681955152" y3="-5.0066148218" z3="-3.1295236912" />
  <atom id="a2" elementType="C" x3="3.8564104765" y3="-4.5993652998" z3="-1.7897395499" />
  <atom id="a3" elementType="C" x3="3.3459956163" y3="-3.1572662708" z3="-1.7839024449" />
  <atom id="a4" elementType="C" x3="2.7342991550" y3="-2.7601796425" z3="-0.4407593528" />
  <atom id="a5" elementType="N" x3="2.2032481894" y3="-1.4009051763" z3="-0.4354612318" />
  <atom id="a6" elementType="C" x3="0.8255007756" y3="-1.2237450728" z3="-0.8176020594" />
  <atom id="a7" elementType="C" x3="-0.0990196092" y3="-1.3482488301" z3="0.4008011612" />
  <atom id="a8" elementType="O" x3="0.3009356903" y3="-1.8814869881" z3="1.3953886376" />
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  <atom id="a11" elementType="C" x3="-1.9347644151" y3="-0.6000283378" z3="2.6851577221" />
  <atom id="a12" elementType="C" x3="-2.8645479406" y3="-0.7050997301" z3="3.7026961973" />
  <atom id="a13" elementType="C" x3="-4.1524367935" y3="-1.1355671902" z3="3.4261739727" />
  <atom id="a14" elementType="C" x3="-4.5128445819" y3="-1.4596604825" z3="2.1326587655" />
  <atom id="a15" elementType="C" x3="-3.5726900940" y3="-1.3808999100" z3="1.1159511226" />
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  <atom id="a21" elementType="C" x3="-1.9652541118" y3="-0.3421339155" z3="-0.9460681044" />
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  <atom id="a25" elementType="C" x3="-3.7343196653" y3="3.0446335738" z3="-1.2384976758" />
  <atom id="a26" elementType="C" x3="-2.7671043323" y3="3.8850665508" z3="-0.7295014324" />
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  <atom id="a28" elementType="C" x3="-1.3258183094" y3="2.0228995908" z3="-0.3356166528" />
  <atom id="a29" elementType="Cl" x3="-3.0686908610" y3="5.6017444948" z3="-0.6538864673" />
  <atom id="a30" elementType="C" x3="2.7640483012" y3="-0.3404350751" z3="0.2070838511" />
  <atom id="a31" elementType="O" x3="2.1601239336" y3="0.6890516014" z3="0.3498705000" />
  <atom id="a32" elementType="C" x3="4.1884357180" y3="-0.5047750167" z3="0.7319038050" />
  <atom id="a33" elementType="C" x3="4.8547183236" y3="0.7946690081" z3="1.0782857829" />
  <atom id="a34" elementType="C" x3="5.0511798892" y3="1.3133252454" z3="2.3036930761" />
  <atom id="a35" elementType="C" x3="5.7432530451" y3="2.5723270031" z3="2.2834620334" />
  <atom id="a36" elementType="C" x3="6.0556256283" y3="2.9673773533" z3="1.0382856971" />
  <atom id="a37" elementType="S" x3="5.5187268300" y3="1.8307775519" z3="-0.1453732526" />
  <atom id="a38" elementType="H" x3="4.8211678645" y3="-6.0324273174" z3="-3.1027489795" />
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  <atom id="a51" elementType="H" x3="-4.8817076859" y3="-1.2036611603" z3="4.2128526552" />
  <atom id="a52" elementType="H" x3="-5.5195116801" y3="-1.7591887471" z3="1.9098485645" />
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  <atom id="a57" elementType="H" x3="-4.6690381447" y3="3.4429722588" z3="-1.5848158596" />
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  <atom id="a61" elementType="H" x3="4.7882060441" y3="-1.0574869523" z3="0.0183327058" />
  <atom id="a62" elementType="H" x3="4.7175210244" y3="0.8341995067" z3="3.2054991253" />
  <atom id="a63" elementType="H" x3="5.9846095954" y3="3.1341259418" z3="3.1658533235" />
  <atom id="a64" elementType="H" x3="6.5679568836" y3="3.8589925835" z3="0.7394247868" />
</atomArray>
<bondArray>
  <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
  <bond atomRefs2="a1 a38" id="a1_a38" order="S" />
  <bond atomRefs2="a1 a39" id="a1_a39" order="S" />
  <bond atomRefs2="a1 a40" id="a1_a40" order="S" />
  <bond atomRefs2="a2 a3" id="a2_a3" order="S" />
  <bond atomRefs2="a2 a41" id="a2_a41" order="S" />
  <bond atomRefs2="a2 a42" id="a2_a42" order="S" />
  <bond atomRefs2="a3 a4" id="a3_a4" order="S" />
  <bond atomRefs2="a3 a43" id="a3_a43" order="S" />
  <bond atomRefs2="a3 a44" id="a3_a44" order="S" />
  <bond atomRefs2="a5 a4" id="a5_a4" order="S" />
  <bond atomRefs2="a4 a45" id="a4_a45" order="S" />
  <bond atomRefs2="a4 a46" id="a4_a46" order="S" />
  <bond atomRefs2="a5 a6" id="a5_a6" order="S" />
  <bond atomRefs2="a5 a30" id="a5_a30" order="S" />
  <bond atomRefs2="a7 a6" id="a7_a6" order="S" />
  <bond atomRefs2="a6 a47" id="a6_a47" order="S" />
  <bond atomRefs2="a6 a48" id="a6_a48" order="S" />
  <bond atomRefs2="a8 a7" id="a8_a7" order="D" />
  <bond atomRefs2="a9 a7" id="a9_a7" order="S" />
  <bond atomRefs2="a9 a10" id="a9_a10" order="S" />
  <bond atomRefs2="a9 a21" id="a9_a21" order="S" />
  <bond atomRefs2="a10 a11" id="a10_a11" order="A" />
  <bond atomRefs2="a10 a15" id="a10_a15" order="A" />
  <bond atomRefs2="a11 a12" id="a11_a12" order="A" />
  <bond atomRefs2="a11 a49" id="a11_a49" order="S" />
  <bond atomRefs2="a12 a13" id="a12_a13" order="A" />
  <bond atomRefs2="a12 a50" id="a12_a50" order="S" />
  <bond atomRefs2="a13 a14" id="a13_a14" order="A" />
  <bond atomRefs2="a13 a51" id="a13_a51" order="S" />
  <bond atomRefs2="a14 a15" id="a14_a15" order="A" />
  <bond atomRefs2="a14 a52" id="a14_a52" order="S" />
  <bond atomRefs2="a16 a15" id="a16_a15" order="S" />
  <bond atomRefs2="a16 a17" id="a16_a17" order="S" />
  <bond atomRefs2="a16 a20" id="a16_a20" order="S" />
  <bond atomRefs2="a17 a18" id="a17_a18" order="D" />
  <bond atomRefs2="a17 a53" id="a17_a53" order="S" />
  <bond atomRefs2="a18 a19" id="a18_a19" order="A" />
  <bond atomRefs2="a18 a54" id="a18_a54" order="S" />
  <bond atomRefs2="a19 a20" id="a19_a20" order="D" />
  <bond atomRefs2="a19 a55" id="a19_a55" order="S" />
  <bond atomRefs2="a20 a21" id="a20_a21" order="S" />
  <bond atomRefs2="a21 a22" id="a21_a22" order="S" />
  <bond atomRefs2="a23 a21" id="a23_a21" order="S" />
  <bond atomRefs2="a23 a24" id="a23_a24" order="A" />
  <bond atomRefs2="a23 a28" id="a23_a28" order="A" />
  <bond atomRefs2="a24 a25" id="a24_a25" order="A" />
  <bond atomRefs2="a24 a56" id="a24_a56" order="S" />
  <bond atomRefs2="a25 a26" id="a25_a26" order="A" />
  <bond atomRefs2="a25 a57" id="a25_a57" order="S" />
  <bond atomRefs2="a26 a27" id="a26_a27" order="A" />
  <bond atomRefs2="a29 a26" id="a29_a26" order="S" />
  <bond atomRefs2="a27 a28" id="a27_a28" order="A" />
  <bond atomRefs2="a27 a58" id="a27_a58" order="S" />
  <bond atomRefs2="a28 a59" id="a28_a59" order="S" />
  <bond atomRefs2="a31 a30" id="a31_a30" order="D" />
  <bond atomRefs2="a30 a32" id="a30_a32" order="S" />
  <bond atomRefs2="a33 a32" id="a33_a32" order="S" />
  <bond atomRefs2="a32 a60" id="a32_a60" order="S" />
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  <bond atomRefs2="a35 a63" id="a35_a63" order="S" />
  <bond atomRefs2="a37 a36" id="a37_a36" order="S" />
  <bond atomRefs2="a36 a64" id="a36_a64" order="S" />
</bondArray>
<property dictRef="cml:molmass">
  <scalar dataType="xsd:double" units="unit:dalton" xmlns:unit="http://www.xml-cml.org/unit/si/">517.159077</scalar>
</property>
</molecule>
<module dictRef="retrievium:molecularDescriptors">
<propertyList>
<property dictRef="retrievium:atomTypes">
<atomTypeList>
  <atomType id="a26" elementType="C" type="57" valence="3" />
  <atomType id="a33" elementType="C" type="54" valence="3" />
  <atomType id="a36" elementType="C" type="49" valence="3" />
  <atomType id="a21" elementType="C" type="39" valence="4" />
  <atomType id="a7" elementType="C" type="32" valence="3" />
  <atomType id="a30" elementType="C" type="32" valence="3" />
  <atomType id="a4" elementType="C" type="29" valence="4" />
  <atomType id="a6" elementType="C" type="29" valence="4" />
  <atomType id="a10" elementType="C" type="27" valence="3" />
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  <atomType id="a2" elementType="C" type="25" valence="4" />
  <atomType id="a3" elementType="C" type="25" valence="4" />
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  <atomType id="a23" elementType="C" type="24" valence="3" />
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  <atomType id="a11" elementType="C" type="19" valence="3" />
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  <atomType id="a28" elementType="C" type="19" valence="3" />
  <atomType id="a34" elementType="C" type="19" valence="3" />
  <atomType id="a35" elementType="C" type="19" valence="3" />
  <atomType id="a1" elementType="C" type="10" valence="4" />
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  <atomType id="a40" elementType="H" type="4" valence="1" />
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  <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="a48" 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="a53" 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" />
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  <atomType id="a64" elementType="H" type="4" valence="1" />
  <atomType id="a5" elementType="N" type="24" valence="3" />
  <atomType id="a9" elementType="N" type="24" valence="3" />
  <atomType id="a16" elementType="N" type="24" valence="3" />
  <atomType id="a8" elementType="O" type="4" valence="1" />
  <atomType id="a31" elementType="O" type="4" valence="1" />
  <atomType id="a37" elementType="S" type="12" valence="2" />
  <atomType id="a29" elementType="Cl" type="4" valence="1" />
</atomTypeList>
</property>
<property dictRef="retrievium:atomTypeCount">
<atomTypeList>
  <atomType elementType="C" type="57" valence="3" count="1" />
  <atomType elementType="C" type="54" valence="3" count="1" />
  <atomType elementType="C" type="49" valence="3" 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="2" />
  <atomType elementType="C" type="27" valence="3" count="3" />
  <atomType elementType="C" type="25" valence="4" count="3" />
  <atomType elementType="C" type="24" valence="3" count="1" />
  <atomType elementType="C" type="22" valence="3" count="1" />
  <atomType elementType="C" type="19" valence="3" count="12" />
  <atomType elementType="C" type="10" valence="4" count="1" />
  <atomType elementType="H" type="4" valence="1" count="28" />
  <atomType elementType="N" type="24" 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="193.316492" />
    <nuclear_atomic id="a29" elementType="Cl" energy="174.493727" />
    <nuclear_atomic id="a9" elementType="N" energy="133.627337" />
    <nuclear_atomic id="a31" elementType="O" energy="131.353075" />
    <nuclear_atomic id="a8" elementType="O" energy="131.352651" />
    <nuclear_atomic id="a5" elementType="N" energy="122.997663" />
    <nuclear_atomic id="a16" elementType="N" energy="119.481847" />
    <nuclear_atomic id="a7" elementType="C" energy="113.683344" />
    <nuclear_atomic id="a21" elementType="C" energy="111.916358" />
    <nuclear_atomic id="a10" elementType="C" energy="110.599672" />
    <nuclear_atomic id="a6" elementType="C" energy="107.523097" />
    <nuclear_atomic id="a23" elementType="C" energy="107.510833" />
    <nuclear_atomic id="a30" elementType="C" energy="107.158656" />
    <nuclear_atomic id="a20" elementType="C" energy="106.119867" />
    <nuclear_atomic id="a15" elementType="C" energy="104.743056" />
    <nuclear_atomic id="a28" elementType="C" energy="102.497414" />
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    <nuclear_atomic id="a3" elementType="C" energy="85.818110" />
    <nuclear_atomic id="a34" elementType="C" energy="83.730645" />
    <nuclear_atomic id="a13" elementType="C" energy="83.047140" />
    <nuclear_atomic id="a18" elementType="C" energy="82.325805" />
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    <nuclear_atomic id="a2" elementType="C" energy="75.168747" />
    <nuclear_atomic id="a1" elementType="C" energy="64.566528" />
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    <nuclear_atomic id="a60" elementType="H" energy="15.453168" />
    <nuclear_atomic id="a58" elementType="H" energy="14.867653" />
    <nuclear_atomic id="a44" elementType="H" energy="14.620430" />
    <nuclear_atomic id="a43" elementType="H" energy="14.461281" />
    <nuclear_atomic id="a55" elementType="H" energy="14.207989" />
    <nuclear_atomic id="a52" elementType="H" energy="13.925560" />
    <nuclear_atomic id="a57" elementType="H" energy="13.663826" />
    <nuclear_atomic id="a53" elementType="H" energy="13.596162" />
    <nuclear_atomic id="a62" elementType="H" energy="13.494478" />
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    <nuclear_atomic id="a41" elementType="H" energy="12.773693" />
    <nuclear_atomic id="a42" elementType="H" energy="12.604100" />
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    <nuclear_atomic id="a54" elementType="H" energy="12.350334" />
    <nuclear_atomic id="a64" elementType="H" energy="11.765992" />
    <nuclear_atomic id="a63" elementType="H" energy="11.669785" />
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    <nuclear_atomic id="a40" elementType="H" energy="11.197485" />
    <nuclear_atomic id="a38" elementType="H" energy="10.456185" />
</energy_nuclear_atomicList>
</property>
<property dictRef="retrievium:Density_atomic">
<density_atomicList>
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    <density_atomic id="a36" elementType="C" density="3.282572" />
    <density_atomic id="a28" elementType="C" density="3.282373" />
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    <density_atomic id="a23" elementType="C" density="3.282160" />
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    <density_atomic id="a20" elementType="C" density="3.281839" />
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    <density_atomic id="a18" elementType="C" density="3.281010" />
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    <density_atomic id="a60" elementType="H" density="0.418935" />
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</density_atomicList>
</property>
<property dictRef="retrievium:FunctionalGroups">
<functionalGroupList>
<functionalGroup>
  <numFuncGroup count="1" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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</functionalGroup>
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  <numFuncGroup count="1" />
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a39" elementType="H" type="4" valence="1" density="0.425439" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a40" elementType="H" type="4" valence="1" density="0.425326" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a41" elementType="H" type="4" valence="1" density="0.428991" />
  <bondedAtom id="a2" elementType="C" type="25" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a42" elementType="H" type="4" valence="1" density="0.429197" />
  <bondedAtom id="a2" elementType="C" type="25" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a43" elementType="H" type="4" valence="1" density="0.428577" />
  <bondedAtom id="a3" elementType="C" type="25" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a44" elementType="H" type="4" valence="1" density="0.428800" />
  <bondedAtom id="a3" elementType="C" type="25" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a45" elementType="H" type="4" valence="1" density="0.430701" />
  <bondedAtom id="a4" elementType="C" type="29" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a46" elementType="H" type="4" valence="1" density="0.434934" />
  <bondedAtom id="a4" elementType="C" type="29" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a47" elementType="H" type="4" valence="1" density="0.428104" />
  <bondedAtom id="a6" elementType="C" type="29" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="4" />
  <centralAtom id="a48" elementType="H" type="4" valence="1" density="0.426488" />
  <bondedAtom id="a6" elementType="C" type="29" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a49" elementType="H" type="4" valence="1" density="0.423949" />
  <bondedAtom id="a11" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a50" elementType="H" type="4" valence="1" density="0.426179" />
  <bondedAtom id="a12" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a51" elementType="H" type="4" valence="1" density="0.426658" />
  <bondedAtom id="a13" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a52" elementType="H" type="4" valence="1" density="0.425887" />
  <bondedAtom id="a14" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a53" elementType="H" type="4" valence="1" density="0.424031" />
  <bondedAtom id="a17" elementType="C" type="22" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a54" elementType="H" type="4" valence="1" density="0.422141" />
  <bondedAtom id="a18" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a55" elementType="H" type="4" valence="1" density="0.421501" />
  <bondedAtom id="a19" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a56" elementType="H" type="4" valence="1" density="0.424145" />
  <bondedAtom id="a24" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a57" elementType="H" type="4" valence="1" density="0.423875" />
  <bondedAtom id="a25" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a58" elementType="H" type="4" valence="1" density="0.422944" />
  <bondedAtom id="a27" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a59" elementType="H" type="4" valence="1" density="0.420317" />
  <bondedAtom id="a28" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a60" elementType="H" type="4" valence="1" density="0.418935" />
  <bondedAtom id="a32" elementType="C" type="25" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a61" elementType="H" type="4" valence="1" density="0.424192" />
  <bondedAtom id="a32" elementType="C" type="25" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a62" elementType="H" type="4" valence="1" density="0.422782" />
  <bondedAtom id="a34" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="12" />
  <centralAtom id="a63" elementType="H" type="4" valence="1" density="0.422715" />
  <bondedAtom id="a35" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a64" elementType="H" type="4" valence="1" density="0.418398" />
  <bondedAtom id="a36" elementType="C" type="49" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a5" elementType="N" type="24" valence="3" density="3.898644" />
  <bondedAtom id="a30" elementType="C" type="32" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a4" elementType="C" type="29" valence="4" bondType="-" Ring="F" />
  <bondedAtom id="a6" elementType="C" type="29" valence="4" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a9" elementType="N" type="24" valence="3" density="3.899033" />
  <bondedAtom id="a21" elementType="C" type="39" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a7" elementType="C" type="32" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a10" elementType="C" type="27" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a16" elementType="N" type="24" valence="3" density="3.899635" />
  <bondedAtom id="a15" elementType="C" type="27" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a20" elementType="C" type="27" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a17" elementType="C" type="22" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a8" elementType="O" type="4" valence="1" density="4.543775" />
  <bondedAtom id="a7" elementType="C" type="32" valence="3" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a31" elementType="O" type="4" valence="1" density="4.543432" />
  <bondedAtom id="a30" elementType="C" type="32" valence="3" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a37" elementType="S" type="12" valence="2" density="9.781928" />
  <bondedAtom id="a33" elementType="C" type="54" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a36" elementType="C" type="49" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a29" elementType="Cl" type="4" valence="1" density="10.459144" />
  <bondedAtom id="a26" elementType="C" type="57" valence="3" bondType="-" Ring="F" />
</functionalGroup>
</functionalGroupList>
</property>
<property dictRef="retrievium:Shape">
<table tableType="columnBased" rows="3" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="retrievium:Shape" delimiter="|" size="3">|X|Y|Z|</array>
  <array dataType="xsd:double" dictRef="retrievium:Shape" units="nonSI:bohr" size="3">114.054972 82.422263 50.900121</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:Size">
  <scalar dataType="xsd:double" units="nonSI:bohr">78.215445</scalar>
</property>
<property dictRef="retrievium:NumberOfRingAtoms">
  <scalar dataType="xsd:double" units="nonSI:none">29</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">25 3 1</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:CoulombMatrixNuclear">
<matrix rows="64" columns="64" matrixType="squareSymmetricLT" dataType="xsd:double" units="nonSI:hartree" delimiter="|">
|36.858105|
|12.466537|36.858105|
|7.477860|12.453073|36.858105|
|4.873141|7.494411|12.464592|36.858105|
|3.780768|4.952386|7.645289|13.054116|53.358707|
|3.320055|4.106002|5.737355|7.684259|17.998026|36.858105|
|2.787507|3.420796|4.269025|5.815868|10.583506|12.414570|36.858105|
|2.761003|3.468105|4.156353|6.004836|9.662240|8.046577|15.911206|73.516695|
|2.397535|2.816298|3.372906|4.153132|7.033851|7.655395|13.920081|15.047000|53.358707|
|2.099203|2.438571|2.792224|3.381889|5.337422|4.991488|7.858561|12.357517|18.190180|36.858105|
|1.962535|2.284194|2.582918|3.164630|4.944344|4.230555|6.298523|11.752698|10.514671|13.742734|36.858105|
|1.746702|2.002494|2.204357|2.623246|3.940925|3.251915|4.374569|8.280588|6.965350|7.936774|13.781046|36.858105|
|1.656383|1.873951|2.037053|2.362551|3.484425|2.912028|3.763082|6.840421|6.173888|6.863621|7.941812|13.746909|36.858105|
|1.732350|1.951578|2.130128|2.442458|3.606058|3.121017|4.016745|6.928462|7.017362|7.902184|6.869422|7.943687|13.791190|36.858105|
|1.946089|2.214665|2.471101|2.868569|4.335562|3.963036|5.371338|8.648850|10.737697|13.684113|7.941127|6.887940|7.956034|13.734886|36.858105|
|2.016883|2.263549|2.526037|2.839954|4.251342|3.992240|4.945893|7.543297|9.569532|7.965663|5.198477|4.568162|5.153959|7.794367|13.556021|53.358707|
|1.910639|2.106318|2.290556|2.500337|3.616569|3.259765|3.780631|6.022174|6.461229|5.169917|3.903626|3.681822|4.311639|6.241644|7.589097|18.912446|36.858105|
|1.982937|2.150454|2.343027|2.484580|3.582069|3.245243|3.525874|5.496112|5.801986|4.197809|3.253777|3.004938|3.343474|4.390473|5.313566|11.734766|14.063679|36.858105|
|2.172430|2.367648|2.662983|2.823018|4.198891|3.996304|4.197625|6.178056|7.104930|4.628986|3.466262|3.046792|3.231334|4.105189|5.365901|11.717996|8.493512|13.334339|36.858105|
|2.192428|2.450067|2.810407|3.113957|4.799939|4.782924|5.504066|7.715269|10.854167|6.806123|4.565414|3.810536|3.970233|5.189381|7.864472|18.964845|8.558485|8.517429|14.050756|36.858105|
|2.311658|2.623522|3.138814|3.588153|5.986907|6.502914|7.584345|9.397578|17.663188|7.830873|5.232902|4.011586|3.846419|4.591101|6.771478|10.544088|5.243705|5.110399|7.256192|12.682516|36.858105|
|2.562576|2.898694|3.574864|3.983945|6.799955|7.939492|7.351835|8.962372|12.469024|5.718448|4.248460|3.350608|3.193476|3.691074|5.021322|7.904682|4.450008|4.663140|6.852208|9.136322|17.691735|0.500000|
|2.021437|2.249119|2.662178|2.985973|5.002812|4.862995|5.366464|7.402518|10.470356|6.208079|4.814167|3.851509|3.669226|4.192864|5.518193|7.796291|4.250007|4.130879|5.360326|7.424108|12.422236|0.249231|36.858105|
|1.805141|1.968945|2.271455|2.476769|3.971838|3.648377|3.927097|5.784395|7.084401|4.824246|3.933419|3.418244|3.440192|4.001754|4.887422|7.271430|4.283979|4.253008|5.295820|6.490278|7.454962|0.169005|13.748292|36.858105|
|1.635483|1.766092|2.020564|2.182713|3.475492|3.043170|3.210935|4.914647|5.398930|3.810780|3.372038|3.041454|3.034668|3.354093|3.798327|5.344977|3.348546|3.317047|3.869480|4.409851|4.971211|0.122229|7.894578|13.728914|36.858105|
|1.626565|1.761354|2.029899|2.206998|3.570743|3.049934|3.184638|4.930566|5.149748|3.592853|3.343265|2.985253|2.859130|3.019473|3.379030|4.537561|2.831510|2.775875|3.211768|3.692812|4.422067|0.112143|6.863768|7.979026|13.817290|36.858105|
|1.777567|1.951036|2.291567|2.541100|4.258818|3.652413|3.811481|5.810106|6.075644|4.054138|3.826422|3.254557|2.980036|3.090676|3.556091|4.641103|2.813212|2.733226|3.215965|3.828333|5.003779|0.128039|7.891954|6.883344|7.928866|13.761420|36.858105|
|1.999324|2.232366|2.673952|3.036001|5.272405|4.854300|5.201841|7.410435|8.840141|5.341121|4.707653|3.727663|3.361537|3.576142|4.400514|5.742355|3.304466|3.191516|3.906064|4.964686|7.545127|0.184854|13.676671|7.970822|6.883176|7.979245|13.786370|36.858105|
|1.438141|1.538575|1.745280|1.871268|2.957303|2.423728|2.496413|4.003762|3.852051|2.757234|2.670285|2.484410|2.396080|2.465279|2.638171|3.525083|2.293881|2.257283|2.517748|2.776149|3.147528|0.082322|4.214589|4.767848|7.039469|10.919580|7.030738|4.770498|448.794386|
|3.183462|3.945012|5.445806|7.604503|19.053804|8.058762|6.263600|10.788934|6.231496|3.654094|3.581868|2.870864|2.483676|2.503301|2.937340|3.813791|2.383322|2.334760|2.699806|3.101622|3.913502|0.118404|3.546101|2.826554|2.550794|2.712483|3.326879|4.006668|18.269554|36.858105|
|2.697532|3.200833|4.181755|5.313967|11.611765|7.303875|6.261386|10.139125|6.745680|3.933476|3.898123|3.072945|2.625671|2.633625|3.101141|3.975053|2.442641|2.378928|2.775122|3.252551|4.285418|0.126914|4.115452|3.193433|2.911387|3.190292|4.110084|5.020070|21.110154|15.848072|73.516695|
|3.208415|3.952174|5.077900|6.505019|10.492810|5.050608|4.347255|8.107851|4.645786|2.924570|2.963704|2.488380|2.167797|2.148971|2.436155|3.156096|2.028010|1.986255|2.235047|2.499223|2.985750|0.088491|2.773515|2.313482|2.139941|2.280445|2.716846|3.092996|15.955053|12.476777|14.203896|36.858105|
|2.654349|3.077538|3.729912|4.320645|6.895054|3.896527|3.502086|6.400406|4.002026|2.592334|2.677467|2.297999|2.004002|1.965472|2.188749|2.824763|1.826645|1.788919|2.000251|2.223820|2.644296|0.077283|2.572419|2.185026|2.076080|2.262285|2.703025|2.949855|16.220919|7.519549|12.124447|12.693295|36.858105|
|2.280194|2.613234|3.027217|3.507852|5.408980|3.265406|3.122194|5.842962|3.672814|2.466269|2.626456|2.298566|1.986533|1.912808|2.090538|2.656639|1.723259|1.669874|1.841327|2.052220|2.409090|0.068705|2.385042|2.054254|1.978311|2.171843|2.577274|2.745811|15.852358|5.418327|9.554191|7.460512|14.163071|36.858105|
|2.026561|2.251618|2.565989|2.842682|4.339081|2.743661|2.615600|4.777924|3.188546|2.163444|2.290458|2.044178|1.792276|1.728519|1.870042|2.395442|1.568560|1.528528|1.679814|1.851817|2.152276|0.061335|2.180976|1.916437|1.882106|2.088192|2.448549|2.520341|15.653014|4.092251|7.549541|5.038911|8.196452|13.258684|36.858105|
|2.085092|2.275496|2.621273|2.808102|4.315945|2.739318|2.525264|4.495493|3.096346|2.067423|2.139481|1.903557|1.692176|1.655061|1.803169|2.346270|1.542690|1.520767|1.683986|1.838593|2.140289|0.061943|2.178799|1.922644|1.895277|2.106233|2.461842|2.517432|15.853519|4.019121|7.418845|4.817695|7.672853|8.239236|14.183150|36.858105|
|2.528642|2.784299|3.352708|3.542629|5.589499|3.377792|2.940813|5.142039|3.504945|2.263042|2.285539|1.991367|1.775789|1.763857|1.959073|2.581779|1.689419|1.681071|1.889196|2.060492|2.431735|0.072202|2.421532|2.097885|2.027471|2.226382|2.628750|2.781125|16.282057|5.404142|9.455499|6.737814|10.977231|7.481224|7.472434|11.033427|388.023441|
|17.555177|8.779427|5.458127|4.047887|4.356920|2.861867|2.492331|4.450991|2.958897|1.940541|1.827603|1.647149|1.570546|1.636909|1.817283|2.555819|1.798538|1.859328|2.002846|2.011590|2.089966|0.063375|1.839278|1.659449|1.510486|1.498726|1.625510|1.813658|10.717891|2.761635|4.227477|2.819268|2.379599|2.088002|1.868913|1.908203|16.070168|0.500000|
|17.539445|8.775525|6.775060|4.502301|4.987270|3.371802|2.798631|4.813689|3.328764|2.125350|1.957240|1.740790|1.665468|1.761652|1.990928|2.856445|2.002600|2.111633|2.328746|2.309655|2.409560|0.075116|2.092747|1.878252|1.692482|1.669048|1.812059|2.043359|11.799407|3.045348|4.679310|2.956575|2.478233|2.135856|1.915662|1.981897|17.043725|0.301724|0.500000|
|17.540619|8.774922|6.776438|4.501683|4.972718|3.147589|2.622905|4.601886|3.085463|1.985296|1.871776|1.667422|1.574266|1.636866|1.831929|2.570210|1.780933|1.846230|2.031120|2.058141|2.197584|0.067726|1.957130|1.750514|1.601755|1.607148|1.761074|1.962232|11.489409|3.190772|4.813880|3.308080|2.784094|2.367522|2.122793|2.214829|19.350604|0.301704|0.301677|0.500000|
|8.861394|17.512084|8.853591|6.895439|6.301948|4.077525|3.534992|6.440201|3.979982|2.556040|2.372418|2.087679|1.969554|2.065095|2.345930|3.279995|2.260969|2.302389|2.505199|2.580903|2.701911|0.082086|2.274231|1.996982|1.775286|1.751891|1.927432|2.218336|12.230216|3.633613|5.360188|3.521955|2.778328|2.414212|2.084184|2.082259|17.698200|0.212927|0.210729|0.172963|0.500000|
|8.863998|17.508041|8.851594|6.889762|6.270533|3.699531|3.200707|5.959659|3.584286|2.323673|2.225387|1.965120|1.824220|1.872661|2.098399|2.867987|1.957050|1.971538|2.146994|2.244946|2.414024|0.072748|2.103958|1.846208|1.671913|1.680985|1.866562|2.115977|11.887035|3.885068|5.562081|4.158955|3.226700|2.761423|2.356494|2.354677|20.295466|0.213029|0.172990|0.210735|0.304027|0.500000|
|6.856737|8.832355|17.517936|8.866247|9.464107|5.066026|3.788416|6.525987|4.173782|2.559498|2.403282|2.063075|1.899465|1.969933|2.263319|3.130953|2.086553|2.136399|2.429538|2.561639|2.897340|0.091530|2.542510|2.181027|1.971015|2.006668|2.275435|2.612188|13.996533|5.620997|7.639620|5.622391|4.176577|3.272791|2.792219|2.918556|27.694078|0.140204|0.168812|0.203328|0.173452|0.211085|0.500000|
|6.869482|8.847429|17.511515|8.860175|9.549413|6.180606|4.374538|7.163744|4.833177|2.877784|2.589353|2.204694|2.063875|2.196259|2.581342|3.688158|2.465948|2.576142|2.987884|3.096154|3.435538|0.112464|2.858285|2.440499|2.145188|2.128970|2.386267|2.809478|14.556648|4.922971|7.130507|4.282248|3.315943|2.732423|2.366541|2.441028|21.974556|0.140392|0.203734|0.169088|0.211423|0.173566|0.304290|0.500000|
|4.534663|6.871275|8.820395|17.595608|12.560742|7.481546|6.433021|12.349989|6.152237|3.717254|3.414917|2.825895|2.563894|2.676026|3.170471|4.276473|2.767397|2.722517|3.058390|3.390284|3.790707|0.114575|3.042636|2.530903|2.198701|2.187647|2.489096|2.999795|14.802542|5.906454|8.140823|5.000052|3.598835|3.072256|2.530268|2.470085|21.261239|0.108705|0.119477|0.111254|0.207518|0.171748|0.173526|0.210331|0.500000|
|4.533797|6.861399|8.847868|17.640336|12.415848|5.735337|4.915168|9.740274|4.948321|3.101013|3.020406|2.545348|2.268525|2.296238|2.633169|3.473611|2.263622|2.221983|2.472741|2.727125|3.108829|0.092940|2.675324|2.249141|2.015650|2.058724|2.367767|2.768282|14.232660|7.248113|8.934827|7.611677|4.778610|3.901472|3.068038|2.965823|26.289962|0.108609|0.111260|0.119566|0.171269|0.206881|0.211622|0.173783|0.307283|0.500000|
|3.015853|3.545250|4.837984|5.738652|12.599443|17.693287|8.767400|10.692794|9.652342|4.668585|3.971940|3.089499|2.785160|2.991597|3.774196|5.249287|3.146912|3.185293|4.027179|4.797336|7.036016|0.260259|5.678276|4.110747|3.433417|3.495874|4.309736|5.925006|21.808045|7.500827|14.186421|4.731357|3.899124|3.256361|2.805297|2.859433|25.260359|0.072446|0.086045|0.081336|0.095778|0.089427|0.127369|0.147755|0.148384|0.128242|0.500000|
|3.670353|4.520260|6.279139|7.452193|12.548578|17.569646|8.889344|11.502128|8.957851|4.533169|3.739209|2.982511|2.763324|3.033486|3.852352|5.585470|3.452215|3.548662|4.438682|5.045019|6.205839|0.222810|4.434823|3.484758|2.876895|2.802284|3.223012|4.148403|18.078940|5.842311|9.284600|4.203444|3.313067|2.813200|2.413462|2.430340|21.116615|0.087017|0.106881|0.093978|0.128577|0.107818|0.144253|0.210064|0.220045|0.148036|0.302577|0.500000|
|2.031176|2.387088|2.733229|3.431631|5.499732|4.517034|6.701659|13.401062|9.636457|8.960686|17.788235|8.920036|5.649087|4.955683|5.658375|5.742054|3.291502|2.861913|3.106552|3.972577|4.794892|0.113766|4.516632|3.612389|3.182782|3.282714|3.910092|4.792959|21.305269|4.165037|8.220934|3.421159|3.091481|3.061729|2.615092|2.403898|18.215178|0.052303|0.055718|0.054200|0.067980|0.065287|0.071330|0.074817|0.100626|0.092605|0.117502|0.106237|0.500000|
|1.658004|1.895518|2.070017|2.455673|3.656203|2.913192|3.769176|7.325387|5.647368|5.651601|8.947473|17.729715|8.905648|5.648447|4.960728|4.944084|3.055956|2.570087|2.604447|3.151601|3.349991|0.080338|3.294747|2.963648|2.727365|2.741899|2.993525|3.312966|18.903588|2.725024|5.178364|2.425451|2.276188|2.324435|2.074683|1.907573|13.944826|0.043627|0.045578|0.044205|0.054552|0.052254|0.054310|0.056866|0.072568|0.067461|0.077208|0.073925|0.215372|0.500000|
|1.526261|1.711350|1.837615|2.102706|3.059194|2.504070|3.113957|5.703696|4.915978|4.947617|5.646522|8.903839|17.723500|8.951833|5.658206|5.676651|3.739886|2.968686|2.815704|3.314814|3.181149|0.075446|3.096000|2.989710|2.719216|2.573587|2.635566|2.880357|17.864436|2.196107|4.104232|1.955836|1.827911|1.827696|1.665263|1.570711|11.600591|0.040469|0.042564|0.040388|0.049900|0.046510|0.047859|0.051548|0.062984|0.056605|0.066886|0.066543|0.124125|0.214305|0.500000|
|1.635389|1.819184|1.962855|2.204859|3.209526|2.750119|3.376760|5.794818|5.699813|5.632530|4.952719|5.648622|8.924055|17.743445|8.917746|9.662040|6.801766|4.624683|4.037724|4.757968|3.989921|0.091816|3.699646|3.719485|3.167344|2.796706|2.781126|3.134687|18.716834|2.221634|4.125130|1.932229|1.777707|1.729461|1.577964|1.519980|11.492243|0.043162|0.046424|0.042896|0.053584|0.048382|0.050530|0.056512|0.066893|0.057600|0.073794|0.075716|0.107615|0.124161|0.215690|0.500000|
|1.784068|1.962481|2.099531|2.293057|3.267016|2.854937|3.327013|5.512452|5.478245|4.607114|3.702874|3.685332|4.536381|6.614666|6.747780|12.166839|17.831715|8.649572|5.782292|5.888337|4.178124|0.100352|3.562289|3.616534|2.964848|2.552854|2.526672|2.896217|17.035573|2.178507|3.952628|1.886956|1.709323|1.628503|1.485910|1.453423|11.206432|0.047100|0.051587|0.046208|0.058684|0.051145|0.053286|0.061947|0.070563|0.058557|0.076024|0.083023|0.086320|0.085673|0.112899|0.227003|0.500000|
|1.896977|2.024962|2.169512|2.256824|3.198649|2.816980|2.982583|4.751137|4.701739|3.409028|2.765215|2.605705|2.896332|3.660418|4.155017|7.991175|8.805104|17.789478|8.502614|5.820800|4.018048|0.105925|3.408259|3.567409|2.914712|2.466427|2.405819|2.736746|16.547581|2.095725|3.768684|1.813526|1.642633|1.536596|1.415509|1.412560|11.065912|0.049809|0.056395|0.049038|0.060290|0.051584|0.055180|0.066228|0.068308|0.056469|0.076916|0.085905|0.068667|0.063165|0.073357|0.109545|0.197865|0.500000|
|2.248243|2.407939|2.724715|2.802538|4.167914|3.929565|3.847360|5.657537|6.146872|3.865549|3.022381|2.658182|2.761193|3.356396|4.202840|7.980811|5.808790|8.493447|17.775811|8.784867|6.289240|0.187678|4.952363|4.932396|3.735802|3.135416|3.131825|3.742229|19.957428|2.672489|4.863223|2.218984|1.991954|1.817408|1.668119|1.690797|13.605330|0.057215|0.067893|0.058616|0.070079|0.060061|0.069570|0.086628|0.082810|0.067715|0.112992|0.123812|0.077464|0.064437|0.067898|0.091613|0.122828|0.194962|0.500000|
|1.780673|1.930600|2.196940|2.368803|3.700704|3.390218|3.648870|5.442775|6.528021|4.576712|3.652738|3.263533|3.424260|4.162374|5.057417|8.298310|5.113353|5.240798|6.514230|7.435651|6.886948|0.158125|8.912379|17.749043|8.966336|5.680066|4.959976|5.654629|31.657355|2.577335|5.030348|2.138178|2.001914|1.881736|1.753983|1.758839|13.658910|0.045697|0.051812|0.047635|0.054920|0.050043|0.058062|0.066046|0.068153|0.059592|0.102833|0.093223|0.091209|0.078105|0.083331|0.111742|0.116335|0.119945|0.162954|0.500000|
|1.519077|1.625187|1.834453|1.958683|3.055578|2.627781|2.755907|4.303513|4.527112|3.273356|2.937622|2.737721|2.798505|3.095278|3.380052|4.824290|3.167594|3.170253|3.564356|3.862086|4.057364|0.101879|5.627775|8.895467|17.746767|8.936494|5.645177|4.959587|53.774626|2.233110|4.448360|1.910714|1.860833|1.783149|1.709828|1.723856|13.007771|0.039209|0.043749|0.041329|0.045481|0.042794|0.049741|0.054070|0.054963|0.050513|0.080831|0.070197|0.076619|0.068905|0.071193|0.083672|0.079189|0.079192|0.096297|0.216084|0.500000|
|1.736523|1.903547|2.233118|2.475911|4.149009|3.404083|3.496467|5.493380|5.268606|3.553563|3.510407|3.025143|2.722226|2.747275|3.087183|3.976230|2.457161|2.385572|2.755173|3.212931|4.088094|0.107944|5.625249|4.959880|5.646530|8.914489|17.749481|8.919576|53.701405|3.366112|7.544541|2.806301|2.885188|2.790110|2.698768|2.716932|20.185625|0.044151|0.048791|0.048185|0.051783|0.051057|0.062439|0.063725|0.066423|0.065056|0.110534|0.082611|0.103175|0.079474|0.067801|0.068841|0.062246|0.059130|0.075070|0.107686|0.124245|0.500000|
|2.160298|2.453402|3.002123|3.515320|6.442482|5.903466|6.282315|8.802606|9.645978|5.455816|4.996754|3.793617|3.290684|3.413912|4.205199|5.351209|3.092947|2.973575|3.602917|4.554501|7.006201|0.183076|8.865323|5.650478|4.957990|5.679623|8.996331|17.723503|31.681714|5.109708|12.365048|3.732618|3.519768|3.226406|2.887746|2.863650|22.925860|0.054051|0.060742|0.059053|0.067164|0.064906|0.081802|0.086365|0.094804|0.089030|0.205734|0.130092|0.151582|0.094858|0.078110|0.082121|0.076052|0.071283|0.096244|0.123936|0.107649|0.217027|0.500000|
|3.093439|3.894592|4.696341|6.364009|9.123819|4.627287|4.315651|8.647255|4.576747|2.968443|3.081946|2.605864|2.246752|2.197647|2.464921|3.143098|2.023919|1.957317|2.169068|2.435542|2.857960|0.082804|2.629144|2.207850|2.037451|2.154650|2.539755|2.888183|15.129093|8.982464|11.428509|17.545094|9.018668|7.108959|4.676197|4.188164|36.555733|0.077129|0.078325|0.086817|0.098942|0.117772|0.135702|0.108802|0.143861|0.232495|0.115620|0.108951|0.099929|0.071304|0.056421|0.054671|0.052803|0.049662|0.059078|0.057104|0.050783|0.072443|0.095631|0.500000|
|3.764646|4.664188|6.105046|7.037157|9.796392|4.699937|3.879295|7.106641|4.206505|2.646790|2.628713|2.241014|1.990965|1.995470|2.257466|2.980507|1.944153|1.927813|2.165962|2.373722|2.777277|0.083702|2.552441|2.161033|1.996579|2.102855|2.457469|2.778921|14.817228|8.837249|10.674027|17.579070|8.922718|5.766815|4.345545|4.388255|45.402980|0.090103|0.094014|0.110727|0.109656|0.138848|0.206333|0.135018|0.142092|0.233373|0.121662|0.114951|0.081968|0.060409|0.050200|0.050382|0.050249|0.049304|0.060398|0.056122|0.049944|0.069843|0.090652|0.304114|0.500000|
|2.209941|2.563688|2.915104|3.469564|5.230710|3.194274|3.182655|6.167117|3.732229|2.559215|2.791263|2.457256|2.096047|1.990336|2.157024|2.701606|1.749869|1.677741|1.833222|2.056006|2.394830|0.067278|2.352418|2.027332|1.943626|2.119174|2.501029|2.681438|15.428865|5.057884|8.828498|6.656149|8.935452|17.732652|8.585639|5.734066|37.771349|0.056748|0.057363|0.062852|0.066824|0.075890|0.085159|0.072855|0.086469|0.109254|0.086451|0.076563|0.091703|0.069959|0.053643|0.049737|0.046226|0.042818|0.049774|0.051793|0.048744|0.074520|0.087206|0.205766|0.142753|0.500000|
|1.831404|2.020540|2.260164|2.494672|3.749090|2.429703|2.367507|4.350734|2.934923|2.029619|2.172524|1.971879|1.731440|1.655823|1.769321|2.255342|1.484090|1.440191|1.568976|1.726159|1.984064|0.055938|2.025718|1.802180|1.785298|1.982585|2.296443|2.328461|15.095130|3.410625|6.340061|4.025851|5.716004|8.579924|17.745406|8.921753|37.747087|0.047393|0.048225|0.052997|0.052504|0.058776|0.067347|0.058321|0.062902|0.074584|0.068777|0.059984|0.068568|0.056220|0.045048|0.042117|0.039292|0.037153|0.043123|0.045939|0.045349|0.070517|0.072923|0.108425|0.098422|0.201502|0.500000|
|1.924607|2.062752|2.345364|2.461380|3.738830|2.434479|2.250137|3.973165|2.808703|1.888217|1.944676|1.749406|1.570762|1.540065|1.668066|2.183430|1.446072|1.431399|1.580009|1.710527|1.972190|0.057036|2.027851|1.816361|1.810530|2.015921|2.322167|2.330182|15.460839|3.347415|6.221866|3.832784|5.401220|5.685296|8.768931|17.789503|55.317093|0.049206|0.051153|0.056952|0.052631|0.058946|0.072298|0.061462|0.060885|0.071319|0.071115|0.060891|0.059922|0.048714|0.040731|0.039548|0.037911|0.037111|0.044246|0.046264|0.046086|0.071437|0.072179|0.094383|0.100257|0.122519|0.203631|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">2282.650348</scalar>
</property>
<property dictRef="retrievium:Energy_Vne">
  <scalar dataType="xsd:double" units="nonSI:hartree">-13597.589124</scalar>
</property>
<property dictRef="retrievium:Energy_Coulomb">
  <scalar dataType="xsd:double" units="nonSI:hartree">5167.716824</scalar>
</property>
<property dictRef="retrievium:Energy_Exchange">
  <scalar dataType="xsd:double" units="nonSI:hartree">-249.911276</scalar>
</property>
<property dictRef="retrievium:Energy_Electronic">
  <scalar dataType="xsd:double" units="nonSI:hartree">-6397.133228</scalar>
</property>
<property dictRef="retrievium:Energy_NucRep">
  <scalar dataType="xsd:double" units="nonSI:hartree">4112.576486</scalar>
</property>
<property dictRef="retrievium:Energy_Total">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2284.556742</scalar>
</property>
<property dictRef="retrievium:Virial">
  <scalar dataType="xsd:double" units="nonSI:hartree">2.000835</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">40DEEFFFFFFFFFE2</scalar>
</property>
<property dictRef="retrievium:DET_MGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">456635AABAA29190</scalar>
</property>
<property dictRef="retrievium:DET_MG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">44E4E737463EA71E</scalar>
</property>
<property dictRef="retrievium:DET_RGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">426D2DDA1EE40001</scalar>
</property>
<property dictRef="retrievium:DET_RGvalvar">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">B7C16C2614EA0800</scalar>
</property>
<property dictRef="retrievium:DET_RGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">44AB0340C546829A</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:Determinants -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
</module> <!-- End of cc:jobList -->
</module>