<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-PERUTZ</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">STUDENT</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="-0.1710" y3="-0.0310" z3="-1.3710"/>
                  <atom elementType="S" id="a2" x3="-3.4300" y3="3.6590" z3="0.6010"/>
                  <atom elementType="O" id="a3" x3="-1.0980" y3="-4.0970" z3="0.6870"/>
                  <atom elementType="O" id="a4" x3="1.9240" y3="-3.1090" z3="2.0370"/>
                  <atom elementType="O" id="a5" x3="2.6300" y3="-4.3710" z3="0.2640"/>
                  <atom elementType="O" id="a6" x3="-4.2750" y3="-1.1340" z3="-2.0870"/>
                  <atom elementType="O" id="a7" x3="-6.1570" y3="0.4790" z3="1.5000"/>
                  <atom elementType="N" id="a8" x3="0.1730" y3="-2.5160" z3="-0.5120"/>
                  <atom elementType="N" id="a9" x3="3.8240" y3="0.1830" z3="0.4190"/>
                  <atom elementType="N" id="a10" x3="-2.7010" y3="-1.4580" z3="-0.3750"/>
                  <atom elementType="N" id="a11" x3="-5.5470" y3="-0.5190" z3="0.7270"/>
                  <atom elementType="N" id="a12" x3="-5.0460" y3="2.2390" z3="-0.8310"/>
                  <atom elementType="N" id="a13" x3="-5.1060" y3="4.5640" z3="-1.2550"/>
                  <atom elementType="C" id="a14" x3="-0.4530" y3="-1.8000" z3="-1.6060"/>
                  <atom elementType="C" id="a15" x3="-1.7920" y3="-2.3620" z3="-1.0780"/>
                  <atom elementType="C" id="a16" x3="-0.9100" y3="-3.2220" z3="-0.1250"/>
                  <atom elementType="C" id="a17" x3="2.2110" y3="-1.3300" z3="-0.5910"/>
                  <atom elementType="C" id="a18" x3="1.4710" y3="-2.3710" z3="-0.1440"/>
                  <atom elementType="C" id="a19" x3="1.6460" y3="-0.1980" z3="-1.4450"/>
                  <atom elementType="C" id="a20" x3="3.6450" y3="-1.1040" z3="-0.2600"/>
                  <atom elementType="C" id="a21" x3="4.8090" y3="1.0230" z3="0.0560"/>
                  <atom elementType="C" id="a22" x3="5.7030" y3="0.6030" z3="-1.0700"/>
                  <atom elementType="C" id="a23" x3="4.9250" y3="2.2640" z3="0.6970"/>
                  <atom elementType="C" id="a24" x3="6.9890" y3="1.4240" z3="-1.1340"/>
                  <atom elementType="C" id="a25" x3="6.0310" y3="3.2230" z3="0.3420"/>
                  <atom elementType="C" id="a26" x3="6.6810" y3="2.9140" z3="-1.0080"/>
                  <atom elementType="C" id="a27" x3="2.0710" y3="-3.3890" z3="0.8190"/>
                  <atom elementType="C" id="a28" x3="2.9490" y3="0.4680" z3="1.3920"/>
                  <atom elementType="C" id="a29" x3="4.0270" y3="2.5740" z3="1.7220"/>
                  <atom elementType="C" id="a30" x3="-3.8450" y3="-0.9430" z3="-0.9610"/>
                  <atom elementType="C" id="a31" x3="3.0280" y3="1.6720" z3="2.0720"/>
                  <atom elementType="C" id="a32" x3="-4.6200" y3="-0.0340" z3="-0.0420"/>
                  <atom elementType="C" id="a33" x3="-4.3550" y3="1.4080" z3="0.0050"/>
                  <atom elementType="C" id="a34" x3="-3.4440" y3="1.9630" z3="0.8510"/>
                  <atom elementType="C" id="a35" x3="-4.6360" y3="3.4670" z3="-0.6040"/>
                  <atom elementType="C" id="a36" x3="-7.1520" y3="-0.1340" z3="2.3060"/>
                  <atom elementType="H" id="a37" x3="-0.1660" y3="-2.1890" z3="-2.5910"/>
                  <atom elementType="H" id="a38" x3="-2.3200" y3="-2.9840" z3="-1.8120"/>
                  <atom elementType="H" id="a39" x3="1.9350" y3="-0.3690" z3="-2.4890"/>
                  <atom elementType="H" id="a40" x3="2.0370" y3="0.7830" z3="-1.1670"/>
                  <atom elementType="H" id="a41" x3="4.1790" y3="-1.1620" z3="-1.2090"/>
                  <atom elementType="H" id="a42" x3="4.0800" y3="-1.8550" z3="0.4070"/>
                  <atom elementType="H" id="a43" x3="-2.4960" y3="-1.1810" z3="0.5830"/>
                  <atom elementType="H" id="a44" x3="6.0250" y3="-0.4380" z3="-0.9560"/>
                  <atom elementType="H" id="a45" x3="5.1600" y3="0.7110" z3="-2.0160"/>
                  <atom elementType="H" id="a46" x3="7.6670" y3="1.1240" z3="-0.3240"/>
                  <atom elementType="H" id="a47" x3="7.5090" y3="1.2240" z3="-2.0780"/>
                  <atom elementType="H" id="a48" x3="6.7930" y3="3.1700" z3="1.1300"/>
                  <atom elementType="H" id="a49" x3="5.6450" y3="4.2490" z3="0.3220"/>
                  <atom elementType="H" id="a50" x3="7.6010" y3="3.5000" z3="-1.1150"/>
                  <atom elementType="H" id="a51" x3="6.0100" y3="3.2170" z3="-1.8210"/>
                  <atom elementType="H" id="a52" x3="2.2050" y3="-0.2670" z3="1.6750"/>
                  <atom elementType="H" id="a53" x3="4.1040" y3="3.5180" z3="2.2530"/>
                  <atom elementType="H" id="a54" x3="2.3320" y3="1.9030" z3="2.8710"/>
                  <atom elementType="H" id="a55" x3="-2.8020" y3="1.4900" z3="1.5810"/>
                  <atom elementType="H" id="a56" x3="-6.6990" y3="-0.8730" z3="2.9740"/>
                  <atom elementType="H" id="a57" x3="-7.9110" y3="-0.6100" z3="1.6770"/>
                  <atom elementType="H" id="a58" x3="-7.6320" y3="0.6390" z3="2.9110"/>
                  <atom elementType="H" id="a59" x3="-4.7620" y3="5.4960" z3="-1.0480"/>
                  <atom elementType="H" id="a60" x3="-5.8180" y3="4.4950" z3="-1.9740"/>
               </atomArray>
               <bondArray/>
               <formula concise="C23H24N6O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">504.41329999999965</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;8;9;10;11;12;13;3;4;5;6;7;1;2;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nS0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.171,-.031,-1.371;-3.43,3.659,.601;-1.098,-4.097,.687;1.924,-3.109,2.037;2.63,-4.371,.264;-4.275,-1.134,-2.087;-6.157,.479,1.5;.173,-2.516,-.512;3.824,.183,.419;-2.701,-1.458,-.375;-5.547,-.519,.727;-5.046,2.239,-.831;-5.106,4.564,-1.255;-.453,-1.8,-1.606;-1.792,-2.362,-1.078;-.91,-3.222,-.125;2.211,-1.33,-.591;1.471,-2.371,-.144;1.646,-.198,-1.445;3.645,-1.104,-.26;4.809,1.023,.056;5.703,.603,-1.07;4.925,2.264,.697;6.989,1.424,-1.134;6.031,3.223,.342;6.681,2.914,-1.008;2.071,-3.389,.819;2.949,.468,1.392;4.027,2.574,1.722;-3.845,-.943,-.961;3.028,1.672,2.072;-4.62,-.034,-.042;-4.355,1.408,.005;-3.444,1.963,.851;-4.636,3.467,-.604;-7.152,-.134,2.306;-.166,-2.189,-2.591;-2.32,-2.984,-1.812;1.935,-.369,-2.489;2.037,.783,-1.167;4.179,-1.162,-1.209;4.08,-1.855,.407;-2.496,-1.181,.583;6.025,-.438,-.956;5.16,.711,-2.016;7.667,1.124,-.324;7.509,1.224,-2.078;6.793,3.17,1.13;5.645,4.249,.322;7.601,3.5,-1.115;6.01,3.217,-1.821;2.205,-.267,1.675;4.104,3.518,2.253;2.332,1.903,2.871;-2.802,1.49,1.581;-6.699,-.873,2.974;-7.911,-.61,1.677;-7.632,.639,2.911;-4.762,5.496,-1.048;-5.818,4.495,-1.974;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/g16/l1.exe "/home/student/Silvia/cefquinome_0/geom/Gau-216572.inp" -scrdir="/home/student/Silvia/cefquinome_0/geom/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 28 28 29 29 30 31 32 33 34 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">14 19 34 35 16 27 27 30 11 36 14 16 18 20 21 28 15 30 43 32 33 35 35 59 60 15 37 16 38 18 19 20 27 39 40 41 42 22 23 24 44 45 25 29 26 46 47 26 48 49 50 51 31 52 31 53 32 54 33 34 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.8067 1.8262 1.7144 1.7156 1.2084 1.2584 1.2589 1.2204 1.402 1.4197 1.4496 1.3495 1.3569 1.4661 1.3445 1.3392 1.4621 1.3847 1.0181 1.2984 1.3664 1.3144 1.3595 1.0148 1.0142 1.5452 1.0972 1.5575 1.0975 1.3532 1.5264 1.489 1.5244 1.0967 1.092 1.0905 1.0946 1.4978 1.4016 1.5271 1.0956 1.0961 1.5063 1.3975 1.5267 1.0981 1.0961 1.5299 1.0975 1.0964 1.096 1.0968 1.385 1.0834 1.3907 1.0858 1.5071 1.0845 1.4669 1.3615 1.0811 1.0943 1.0947 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">14 34 11 14 14 16 20 20 21 15 15 30 7 33 35 35 59 1 1 1 8 8 15 10 10 10 14 14 16 3 3 8 18 18 19 8 8 17 1 1 1 17 17 39 9 9 9 17 17 41 9 9 22 21 21 21 24 24 44 21 21 25 22 22 22 26 26 46 23 23 23 26 26 48 24 24 24 25 25 50 4 4 5 9 9 31 23 23 31 6 6 10 28 28 29 11 11 30 12 12 32 2 2 33 2 2 12 7 7 7 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 2 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">19 35 36 16 18 18 21 28 28 30 43 43 32 35 59 60 60 8 15 37 15 37 37 14 16 38 16 38 38 8 15 15 19 20 20 17 27 27 17 39 40 39 40 40 17 41 42 41 42 42 22 23 23 24 44 45 44 45 45 25 29 29 26 46 47 46 47 47 26 48 49 48 49 49 25 50 51 50 51 51 5 18 18 31 52 52 31 53 53 10 32 32 29 54 54 30 33 33 32 34 34 33 55 55 12 13 13 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">93.4681 89.1961 108.0955 97.3694 124.4007 138.2288 120.8547 116.3287 122.8109 122.692 119.7011 117.6057 111.7944 107.7457 121.751 121.822 116.427 108.5453 116.5476 115.0289 86.3701 112.9188 113.8584 118.5664 113.5329 111.8941 85.3644 113.2357 111.638 134.1359 136.292 89.4339 123.567 124.7509 111.6105 121.0464 118.4556 120.4768 114.421 108.3631 105.2949 108.6283 113.032 106.742 110.7189 112.9515 105.7567 105.6694 114.4605 107.4099 117.7139 119.3641 122.8668 112.5439 111.323 108.9957 105.5269 109.1502 109.2093 121.1113 118.5974 120.2269 110.5701 110.0092 109.7246 109.2881 110.1726 107.0082 113.038 108.05 109.9732 109.199 108.814 107.6224 110.8342 110.1458 109.3814 109.5604 109.7773 107.0649 130.7039 114.6384 114.6577 120.2936 119.608 120.0434 120.1511 120.3941 119.4546 128.5634 118.4133 113.0232 118.7658 120.6818 120.5481 120.1968 118.5019 121.3009 119.1369 118.0768 122.7864 108.5494 121.7652 129.6854 116.432 119.2794 124.2885 110.3665 110.3339 108.4676 110.1283 108.7594 108.7344</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="164">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">19 19 19 14 14 14 35 35 34 34 36 11 11 11 16 16 16 18 18 18 14 14 18 18 14 14 16 16 21 21 21 28 28 28 20 20 28 28 20 20 21 21 30 30 30 43 43 43 15 15 43 43 7 7 35 35 33 33 59 59 60 60 1 1 1 8 8 8 37 37 37 10 10 14 14 38 38 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 8 8 17 17 9 9 9 23 23 23 9 9 22 22 21 21 21 44 44 44 45 45 45 21 21 21 29 29 29 21 21 25 25 22 22 22 46 46 46 47 47 47 23 23 23 48 48 48 49 49 49 9 9 52 52 23 23 53 53 6 6 10 10 11 11 30 30 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="164">14 14 14 19 19 19 34 34 35 35 11 36 36 36 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 28 28 28 28 15 15 15 15 15 15 30 30 30 30 32 32 33 33 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="164">8 15 37 17 39 40 33 55 12 13 32 56 57 58 1 15 37 1 15 37 3 15 3 15 17 27 17 27 17 41 42 17 41 42 22 23 22 23 31 52 31 52 14 16 38 14 16 38 6 32 6 32 30 33 32 34 2 13 2 12 2 12 10 16 38 10 16 38 10 16 38 3 8 3 8 3 8 8 27 8 27 1 39 40 1 39 40 9 41 42 9 41 42 4 5 4 5 24 44 45 24 44 45 25 29 25 29 26 46 47 26 46 47 26 46 47 26 48 49 26 48 49 31 53 31 53 25 50 51 25 50 51 25 50 51 24 50 51 24 50 51 24 50 51 29 54 29 54 28 54 28 54 11 33 11 33 12 34 12 34 2 55 2 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="164">60.6735 156.0074 -66.9135 -46.9351 74.4211 -171.6602 -0.0107 179.9516 0.0487 179.9581 179.9792 60.9759 -60.9645 -179.9695 126.5108 9.6974 -104.709 -53.1711 -169.9845 75.6091 174.302 -9.6011 -6.092 170.005 14.4665 -167.199 -165.0599 13.2745 -134.1174 -15.8384 101.3618 45.0416 163.3206 -79.4792 0.5711 177.9464 -178.5321 -1.1568 -178.8857 3.8092 0.2553 -177.0498 103.9177 -158.2229 -30.744 -75.6688 22.1905 149.6694 0.0513 -179.905 179.6461 -0.3102 -179.6929 0.0854 -179.9496 0.0614 -0.069 -179.9733 0.0427 179.9445 179.9665 -0.1317 -2.9606 -117.289 131.1314 105.9784 -8.35 -119.9296 -140.5302 105.1415 -6.4382 65.6963 -110.2495 -175.0974 8.9567 -61.9156 122.1386 4.4665 -173.8343 -178.872 2.8271 19.3701 -101.8401 139.8899 -157.6798 81.11 -37.1599 -120.275 117.1019 -0.8675 56.7331 -65.89 176.1407 -88.2713 91.6533 90.073 -90.0024 -163.9841 -45.7436 74.7814 18.7394 136.9799 -102.4951 178.6875 1.599 -4.0791 178.8325 -46.9006 73.9057 -168.6256 -168.4983 -47.6921 69.7767 74.2458 -164.948 -47.4792 17.9686 -102.9909 139.8006 -164.9901 74.0504 -43.1581 -1.1956 178.6528 -178.3106 1.5378 61.9733 -176.6157 -59.202 -59.2611 62.1499 179.5636 -176.5661 -55.1551 62.2586 -46.4153 -168.17 74.5263 73.8903 -47.8644 -165.1681 -168.8963 69.3489 -47.9548 0.1736 -179.0771 177.467 -1.7837 0.3216 179.5732 -179.5283 -0.2766 89.7823 -89.9896 -90.2565 89.9715 -89.7123 90.2762 90.0635 -89.948 -0.0272 -179.9855 179.9842 0.0259</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="164">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 44 out of a maximum of 351</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="174">0.00197 0.00373 0.00433 0.00503 0.00580 0.00625 0.00655 0.00686 0.00751 0.00898 0.01017 0.01088 0.01312 0.01386 0.01393 0.01419 0.01468 0.01511 0.01644 0.01706 0.01785 0.01861 0.01895 0.02071 0.02138 0.02170 0.02212 0.02240 0.02254 0.02286 0.02367 0.02418 0.02511 0.02783 0.03004 0.03117 0.03469 0.03659 0.03821 0.04087 0.04121 0.04203 0.04355 0.04807 0.04944 0.05091 0.05297 0.05572 0.05774 0.06022 0.06498 0.06620 0.07046 0.07248 0.07324 0.07416 0.07819 0.08042 0.08164 0.08750 0.09363 0.09533 0.09602 0.09838 0.10246 0.10773 0.11057 0.11538 0.12008 0.12178 0.12504 0.12816 0.13870 0.15454 0.15732 0.15883 0.15981 0.15994 0.16000 0.16006 0.16030 0.16092 0.16307 0.18206 0.18554 0.19376 0.21281 0.21716 0.22049 0.22244 0.22591 0.22983 0.23330 0.23409 0.23645 0.23930 0.24411 0.24606 0.24644 0.24845 0.24947 0.25048 0.25188 0.25342 0.25808 0.25969 0.26317 0.26703 0.27198 0.28391 0.28437 0.28540 0.28908 0.29042 0.29500 0.30826 0.31305 0.31812 0.32211 0.32815 0.33424 0.33861 0.33877 0.33962 0.33966 0.33997 0.34035 0.34045 0.34082 0.34086 0.34111 0.34126 0.34225 0.34281 0.34312 0.34325 0.34386 0.34543 0.34631 0.34848 0.35299 0.35456 0.35822 0.36121 0.36160 0.37116 0.38016 0.40982 0.41714 0.42469 0.43969 0.44690 0.45234 0.45524 0.45943 0.46239 0.47030 0.47530 0.49038 0.49890 0.50067 0.50374 0.50955 0.51979 0.54704 0.55373 0.58938 0.61489 0.67639 0.72685 0.80084 0.80573 0.95340 1.00414</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.69516904e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                     <list cmlx:templateRef="dihed">
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="163">19 19 19 14 14 14 35 35 34 34 36 11 11 11 16 16 16 18 18 18 14 14 18 18 14 14 16 16 21 21 21 28 28 28 20 20 28 28 20 20 21 21 30 30 30 43 43 43 15 15 43 43 7 7 35 35 33 33 59 59 60 60 1 1 1 8 8 8 37 37 37 10 10 14 14 38 38 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 8 8 17 17 9 9 9 23 23 23 9 9 22 22 21 21 21 44 44 44 45 45 45 21 21 21 29 29 29 21 21 25 25 22 22 22 46 46 46 47 47 47 23 23 23 48 48 48 49 49 49 9 9 52 52 23 23 53 53 6 6 10 10 11 11 30 30 12 12 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">14 14 14 19 19 19 34 34 35 35 11 36 36 36 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 28 28 28 28 15 15 15 15 15 15 30 30 30 30 32 32 33 33 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="163">8 15 37 17 39 40 33 55 12 13 32 56 57 58 1 15 37 1 15 37 3 15 3 15 17 27 17 27 17 41 42 17 41 42 22 23 22 23 31 52 31 52 14 16 38 14 16 38 6 32 6 32 30 33 32 34 2 13 2 12 2 12 10 16 38 10 16 38 10 16 38 3 8 3 8 3 8 8 27 8 27 1 39 40 1 39 40 9 41 42 9 41 42 4 5 4 5 24 44 45 24 44 45 25 29 25 29 26 46 47 26 46 47 26 46 47 26 48 49 26 48 49 31 53 31 53 25 50 51 25 50 51 25 50 51 24 50 51 24 50 51 24 50 51 29 54 29 54 28 54 28 54 11 33 11 33 12 34 12 34 2 55 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="163">54.8295 153.8878 -70.8257 -46.5891 78.9011 -167.6353 -1.1453 177.5581 0.896 177.304 -179.8821 59.4727 -62.7672 178.3877 112.2998 -6.329 -123.9613 -45.7137 -164.3424 78.0252 -170.3913 6.3721 -14.6028 162.1606 10.4941 -165.7154 -138.747 45.0435 -114.6025 7.3682 124.6049 64.7469 -173.2824 -56.0457 -3.7795 175.9398 176.922 -3.3588 -177.6611 4.2088 1.6928 -176.4373 123.2376 -136.4958 -6.8647 -62.2953 37.9713 167.6024 -3.6892 176.5937 -178.3539 1.929 176.6742 -3.3365 179.8317 -0.5775 -0.3686 -176.6228 30.4628 -153.4993 166.5173 -17.4447 11.373 -106.8383 139.8517 123.8706 5.6593 -107.6507 -121.1659 120.6228 7.3128 49.4009 -127.2449 170.6955 -5.9503 -77.6738 105.6804 2.5823 178.3269 -173.5622 2.1824 22.8556 -101.5935 140.7423 -160.7725 74.7785 -42.8858 -110.2289 129.4891 7.7775 73.2347 -47.0473 -168.7589 -142.0456 39.0088 42.0647 -136.8809 -169.3802 -47.4186 68.6356 10.9105 132.8721 -111.0737 -177.807 2.3245 1.9051 -177.9635 -43.0923 77.9015 -165.8824 -165.417 -44.4232 71.7928 78.5044 -160.5018 -44.2857 17.7976 -103.6316 141.6054 -162.3347 76.2362 -38.5269 0.2687 -179.9782 -179.6022 0.1508 62.6908 -176.3097 -58.2127 -58.3349 62.6646 -179.2384 -176.215 -55.2155 62.8815 -49.0894 -170.7387 71.7458 71.629 -50.0203 -167.5359 -171.4517 66.8991 -50.6165 1.0061 -179.708 178.9327 -1.7813 -1.9426 178.7881 178.3068 -0.9626 175.849 -4.1414 -4.4311 175.5785 -35.3469 145.0961 144.642 -34.915 1.2451 -177.3392 -179.1794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="163">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.1710" y3="-0.0310" z3="-1.3710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-3.4300" y3="3.6590" z3="0.6010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-1.0980" y3="-4.0970" z3="0.6870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="1.9240" y3="-3.1090" z3="2.0370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="2.6300" y3="-4.3710" z3="0.2640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.2750" y3="-1.1340" z3="-2.0870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-6.1570" y3="0.4790" z3="1.5000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.1730" y3="-2.5160" z3="-0.5120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.8240" y3="0.1830" z3="0.4190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.7010" y3="-1.4580" z3="-0.3750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.5470" y3="-0.5190" z3="0.7270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.0460" y3="2.2390" z3="-0.8310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="-5.1060" y3="4.5640" z3="-1.2550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.4530" y3="-1.8000" z3="-1.6060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-1.7920" y3="-2.3620" z3="-1.0780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-0.9100" y3="-3.2220" z3="-0.1250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.2110" y3="-1.3300" z3="-0.5910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.4710" y3="-2.3710" z3="-0.1440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.6460" y3="-0.1980" z3="-1.4450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.6450" y3="-1.1040" z3="-0.2600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.8090" y3="1.0230" z3="0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="5.7030" y3="0.6030" z3="-1.0700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.9250" y3="2.2640" z3="0.6970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="6.9890" y3="1.4240" z3="-1.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="6.0310" y3="3.2230" z3="0.3420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="6.6810" y3="2.9140" z3="-1.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="2.0710" y3="-3.3890" z3="0.8190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="2.9490" y3="0.4680" z3="1.3920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="4.0270" y3="2.5740" z3="1.7220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="-3.8450" y3="-0.9430" z3="-0.9610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a31" x3="3.0280" y3="1.6720" z3="2.0720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="-4.6200" y3="-0.0340" z3="-0.0420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="-4.3550" y3="1.4080" z3="0.0050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-3.4440" y3="1.9630" z3="0.8510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-4.6360" y3="3.4670" z3="-0.6040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a36" x3="-7.1520" y3="-0.1340" z3="2.3060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-0.1660" y3="-2.1890" z3="-2.5910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-2.3200" y3="-2.9840" z3="-1.8120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="1.9350" y3="-0.3690" z3="-2.4890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="2.0370" y3="0.7830" z3="-1.1670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.1790" y3="-1.1620" z3="-1.2090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="4.0800" y3="-1.8550" z3="0.4070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-2.4960" y3="-1.1810" z3="0.5830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="6.0250" y3="-0.4380" z3="-0.9560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="5.1600" y3="0.7110" z3="-2.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="7.6670" y3="1.1240" z3="-0.3240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="7.5090" y3="1.2240" z3="-2.0780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="6.7930" y3="3.1700" z3="1.1300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a49" x3="5.6450" y3="4.2490" z3="0.3220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a50" x3="7.6010" y3="3.5000" z3="-1.1150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a51" x3="6.0100" y3="3.2170" z3="-1.8210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a52" x3="2.2050" y3="-0.2670" z3="1.6750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a53" x3="4.1040" y3="3.5180" z3="2.2530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a54" x3="2.3320" y3="1.9030" z3="2.8710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a55" x3="-2.8020" y3="1.4900" z3="1.5810">
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                           <atom elementType="H" id="a56" x3="-6.6990" y3="-0.8730" z3="2.9740">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a57" x3="-7.9110" y3="-0.6100" z3="1.6770">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a58" x3="-7.6320" y3="0.6390" z3="2.9110">
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                           <atom elementType="H" id="a59" x3="-4.7620" y3="5.4960" z3="-1.0480">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a60" x3="-5.8180" y3="4.4950" z3="-1.9740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;8;9;10;11;12;13;3;4;5;6;7;1;2;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nS0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.171,-.031,-1.371;-3.43,3.659,.601;-1.098,-4.097,.687;1.924,-3.109,2.037;2.63,-4.371,.264;-4.275,-1.134,-2.087;-6.157,.479,1.5;.173,-2.516,-.512;3.824,.183,.419;-2.701,-1.458,-.375;-5.547,-.519,.727;-5.046,2.239,-.831;-5.106,4.564,-1.255;-.453,-1.8,-1.606;-1.792,-2.362,-1.078;-.91,-3.222,-.125;2.211,-1.33,-.591;1.471,-2.371,-.144;1.646,-.198,-1.445;3.645,-1.104,-.26;4.809,1.023,.056;5.703,.603,-1.07;4.925,2.264,.697;6.989,1.424,-1.134;6.031,3.223,.342;6.681,2.914,-1.008;2.071,-3.389,.819;2.949,.468,1.392;4.027,2.574,1.722;-3.845,-.943,-.961;3.028,1.672,2.072;-4.62,-.034,-.042;-4.355,1.408,.005;-3.444,1.963,.851;-4.636,3.467,-.604;-7.152,-.134,2.306;-.166,-2.189,-2.591;-2.32,-2.984,-1.812;1.935,-.369,-2.489;2.037,.783,-1.167;4.179,-1.162,-1.209;4.08,-1.855,.407;-2.496,-1.181,.583;6.025,-.438,-.956;5.16,.711,-2.016;7.667,1.124,-.324;7.509,1.224,-2.078;6.793,3.17,1.13;5.645,4.249,.322;7.601,3.5,-1.115;6.01,3.217,-1.821;2.205,-.267,1.675;4.104,3.518,2.253;2.332,1.903,2.871;-2.802,1.49,1.581;-6.699,-.873,2.974;-7.911,-.61,1.677;-7.632,.639,2.911;-4.762,5.496,-1.048;-5.818,4.495,-1.974;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1386728 0.0544885 0.0439337</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="C" id="a36" x3="-7.368742" y3="-0.374124" z3="2.358809">
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                           <atom elementType="H" id="a37" x3="-0.333538" y3="-2.044279" z3="-2.521609">
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                           <atom elementType="H" id="a39" x3="1.785231" y3="-0.268017" z3="-2.569964">
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                           <atom elementType="H" id="a40" x3="1.968391" y3="0.884234" z3="-1.261803">
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                           <atom elementType="H" id="a41" x3="4.154238" y3="-1.086878" z3="-1.340382">
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                           <atom elementType="H" id="a42" x3="4.033791" y3="-1.891778" z3="0.21677">
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                           <atom elementType="H" id="a54" x3="2.718138" y3="1.76302" z3="3.040588">
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                           <atom elementType="H" id="a56" x3="-6.864485" y3="-1.043672" z3="3.063132">
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                           <atom elementType="H" id="a59" x3="-5.22924" y3="5.42421" z3="-1.477773">
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                           <atom elementType="H" id="a60" x3="-6.22254" y3="4.252689" z3="-2.258433">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1417941 0.0500332 0.0414165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="O" id="a4" x3="2.03744" y3="-2.822611" z3="2.008056">
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                           <atom elementType="O" id="a5" x3="2.482148" y3="-4.257492" z3="0.30983">
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                           <atom elementType="O" id="a6" x3="-4.372787" y3="-1.23977" z3="-1.823982">
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                           <atom elementType="O" id="a7" x3="-6.473215" y3="0.379116" z3="1.613218">
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                           <atom elementType="N" id="a8" x3="0.151302" y3="-2.255629" z3="-0.443691">
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                           <atom elementType="C" id="a15" x3="-1.919128" y3="-2.111264" z3="-0.839725">
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                           <atom elementType="C" id="a17" x3="2.192924" y3="-1.109994" z3="-0.719568">
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                           <atom elementType="C" id="a18" x3="1.511871" y3="-2.149167" z3="-0.182516">
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                           <atom elementType="C" id="a20" x3="3.688411" y3="-1.055729" z3="-0.541541">
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                           <atom elementType="C" id="a21" x3="5.145152" y3="0.908698" z3="0.063906">
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                           <atom elementType="C" id="a22" x3="5.843874" y3="0.752892" z3="-1.267964">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a23" x3="5.484783" y3="1.924921" z3="0.971306">
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                           <atom elementType="C" id="a33" x3="-4.774609" y3="1.534631" z3="-0.144016">
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                           <atom elementType="C" id="a34" x3="-3.920055" y3="2.387188" z3="0.491394">
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                           <atom elementType="C" id="a35" x3="-5.382098" y3="3.369932" z3="-1.223526">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                           <atom elementType="C" id="a21" x3="5.265629" y3="0.723725" z3="0.2418">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="5.961556" y3="0.731932" z3="-1.101311">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a23" x3="5.617471" y3="1.616658" z3="1.266222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a24" x3="7.247637" y3="1.572711" z3="-1.107343">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a25" x3="6.690533" y3="2.669671" z3="1.066976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a26" x3="7.036466" y3="2.913683" z3="-0.403595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="2.067793" y3="-3.299211" z3="0.476454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a28" x3="3.643629" y3="-0.285533" z3="1.671414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a29" x3="4.963974" y3="1.521357" z3="2.498811">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a30" x3="-3.986187" y3="-0.571928" z3="-0.835149">
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                           <atom elementType="C" id="a31" x3="3.988647" y3="0.553244" z3="2.71218">
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                           <atom elementType="C" id="a32" x3="-4.803893" y3="0.366327" z3="0.031514">
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                           <atom elementType="C" id="a33" x3="-5.205667" y3="1.678393" z3="-0.55134">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a7" x3="-5.556485" y3="1.137775" z3="1.902734">
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                           <atom elementType="H" id="a39" x3="2.054901" y3="0.191956" z3="-2.639034">
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                           <atom elementType="H" id="a40" x3="2.396578" y3="1.081859" z3="-1.160541">
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                           <atom elementType="H" id="a41" x3="4.368929" y3="-0.833108" z3="-1.530092">
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                           <atom elementType="H" id="a42" x3="4.129993" y3="-2.168726" z3="-0.403884">
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                           <atom elementType="H" id="a43" x3="-2.464654" y3="-0.345837" z3="0.447272">
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                           <atom elementType="H" id="a51" x3="6.337133" y3="3.394039" z3="-0.605852">
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                           <atom elementType="H" id="a52" x3="2.894478" y3="-1.239622" z3="1.699533">
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                           <atom elementType="H" id="a53" x3="5.219188" y3="1.930214" z3="3.483837">
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                           <atom elementType="H" id="a57" x3="-5.883731" y3="-0.270317" z3="3.416084">
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                           <atom elementType="H" id="a58" x3="-6.172824" y3="1.453796" z3="3.793888">
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                           <atom elementType="H" id="a59" x3="-8.874832" y3="3.511749" z3="-2.636318">
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                           <atom elementType="H" id="a60" x3="-9.168681" y3="1.887484" z3="-2.108911">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1636336 0.0399113 0.0366745</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.233545" y3="0.760305" z3="-1.337507">
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                           <atom elementType="S" id="a2" x3="-7.053015" y3="3.478206" z3="-2.098618">
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                           <atom elementType="O" id="a4" x3="2.492259" y3="-3.405777" z3="1.056876">
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                           <atom elementType="O" id="a5" x3="1.617276" y3="-4.423193" z3="-0.771222">
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                           <atom elementType="O" id="a6" x3="-4.314333" y3="-0.441953" z3="-2.248887">
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                           <atom elementType="O" id="a7" x3="-5.146911" y3="1.614802" z3="1.766538">
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                           </atom>
                           <atom elementType="N" id="a8" x3="0.194153" y3="-1.94255" z3="-1.0528">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a9" x3="4.302852" y3="-0.38653" z3="0.563449">
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                           <atom elementType="N" id="a11" x3="-4.357005" y3="0.799854" z3="0.978259">
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                           <atom elementType="N" id="a13" x3="-9.190686" y3="1.843434" z3="-1.614632">
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                           <atom elementType="C" id="a14" x3="-0.387599" y3="-0.876265" z3="-1.869288">
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                           <atom elementType="C" id="a15" x3="-1.798472" y3="-1.34206" z3="-1.379521">
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                           <atom elementType="C" id="a17" x3="2.390982" y3="-1.06119" z3="-0.920023">
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                           <atom elementType="C" id="a18" x3="1.530399" y3="-2.076345" z3="-0.671118">
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                           <atom elementType="C" id="a19" x3="2.003597" y3="0.267383" z3="-1.542196">
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                           <atom elementType="C" id="a20" x3="3.859413" y3="-1.219915" z3="-0.626622">
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                           <atom elementType="C" id="a21" x3="5.338516" y3="0.506999" z3="0.483903">
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                           <atom elementType="C" id="a23" x3="5.625989" y3="1.302751" z3="1.602605">
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                           <atom elementType="C" id="a24" x3="7.430882" y3="1.425099" z3="-0.637353">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
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                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="5.300624" y3="0.381109" z3="0.595416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="5.990636" y3="0.739289" z3="-0.704014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a23" x3="5.588518" y3="1.047478" z3="1.796854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a24" x3="7.196903" y3="1.67141" z3="-0.514064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a25" x3="6.579268" y3="2.194314" z3="1.848101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a26" x3="6.880782" y3="2.793662" z3="0.473447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="1.854316" y3="-3.557874" z3="-0.290103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a28" x3="3.75625" y3="-1.02856" z3="1.750284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a29" x3="4.947537" y3="0.636919" z3="2.969705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a30" x3="-3.789392" y3="0.11051" z3="-1.385023">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a31" x3="4.042803" y3="-0.418424" z3="2.954194">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a32" x3="-4.587297" y3="1.057327" z3="-0.520446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a33" x3="-5.886009" y3="1.572519" z3="-1.029768">
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                           <atom elementType="C" id="a34" x3="-6.008539" y3="2.55471" z3="-1.962693">
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                           <atom elementType="C" id="a35" x3="-8.097354" y3="1.619236" z3="-1.064145">
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                           <atom elementType="C" id="a36" x3="-4.187567" y3="2.430609" z3="2.644575">
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                           <atom elementType="H" id="a39" x3="2.435862" y3="0.360505" z3="-2.501123">
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                           <atom elementType="H" id="a40" x3="2.691489" y3="1.02025" z3="-0.892412">
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                           <atom elementType="H" id="a41" x3="4.516751" y3="-0.978653" z3="-1.467689">
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                           <atom elementType="H" id="a42" x3="4.121737" y3="-2.397113" z3="-0.471154">
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                           <atom elementType="H" id="a43" x3="-2.319363" y3="0.112857" z3="0.028469">
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                           <atom elementType="H" id="a56" x3="-3.207448" y3="2.890071" z3="2.491333">
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                           <atom elementType="H" id="a57" x3="-4.081872" y3="1.501338" z3="3.210798">
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                           <atom elementType="H" id="a60" x3="-9.565345" y3="0.590126" z3="-0.092982">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="O" id="a5" x3="1.296556" y3="-4.485052" z3="-0.969853">
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                           <atom elementType="O" id="a6" x3="-4.203848" y3="-0.314193" z3="-2.487662">
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                           </atom>
                           <atom elementType="O" id="a7" x3="-4.809714" y3="2.227933" z3="1.313594">
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                           </atom>
                           <atom elementType="N" id="a8" x3="0.243089" y3="-1.922882" z3="-1.200755">
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                           <atom elementType="N" id="a12" x3="-7.035508" y3="1.121602" z3="-0.458402">
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                           <atom elementType="C" id="a17" x3="2.462364" y3="-1.139464" z3="-0.905209">
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                           <atom elementType="C" id="a18" x3="1.563865" y3="-2.145857" z3="-0.788467">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a33" x3="-5.873439" y3="1.556453" z3="-1.075842">
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                           </atom>
                           <atom elementType="C" id="a34" x3="-6.011934" y3="2.43992" z3="-2.100615">
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                           </atom>
                           <atom elementType="C" id="a35" x3="-8.082731" y3="1.67779" z3="-1.016009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a36" x3="-4.166321" y3="2.482446" z3="2.574072">
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                           <atom elementType="H" id="a40" x3="2.689839" y3="0.999024" z3="-0.810424">
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                           <atom elementType="H" id="a41" x3="4.536726" y3="-1.016118" z3="-1.458974">
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                           <atom elementType="H" id="a42" x3="4.123809" y3="-2.429753" z3="-0.461229">
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                           <atom elementType="H" id="a57" x3="-4.07983" y3="1.560924" z3="3.155882">
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                           <atom elementType="H" id="a60" x3="-9.530746" y3="0.806679" z3="0.123711">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1837816 0.0378252 0.0350575</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a6" x3="-4.171966" y3="-0.347251" z3="-2.520114">
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                           <atom elementType="O" id="a7" x3="-4.779799" y3="2.254837" z3="1.240536">
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                           <atom elementType="N" id="a8" x3="0.26408" y3="-1.943993" z3="-1.19827">
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                           <atom elementType="C" id="a18" x3="1.585675" y3="-2.172382" z3="-0.788468">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
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                           <scalar units="unit:dalton">504.41329999999965</scalar>
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                           <atom elementType="N" id="a11" x3="-4.110714" y3="1.265258" z3="0.552248">
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                           <atom elementType="C" id="a14" x3="-0.282087" y3="-0.730183" z3="-1.999726">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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                  <module cmlx:templateRef="l202.rotconst">
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                           </atom>
                           <atom elementType="C" id="a21" x3="5.316856" y3="0.392476" z3="0.619035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="6.031341" y3="0.748658" z3="-0.667729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a23" x3="5.61071" y3="1.03472" z3="1.832535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="7.249062" y3="1.660597" z3="-0.455048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a25" x3="6.620911" y3="2.16297" z3="1.905597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a26" x3="6.937673" y3="2.776811" z3="0.54094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="1.871088" y3="-3.512726" z3="-0.343223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a28" x3="3.746211" y3="-1.011471" z3="1.745358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a29" x3="4.957907" y3="0.616153" z3="2.995769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a30" x3="-3.81993" y3="0.075448" z3="-1.440218">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a31" x3="4.037959" y3="-0.425248" z3="2.960019">
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                           <atom elementType="C" id="a32" x3="-4.641403" y3="0.993512" z3="-0.561398">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a33" x3="-5.953885" y3="1.465632" z3="-1.059089">
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                           <atom elementType="C" id="a34" x3="-6.110976" y3="2.156451" z3="-2.223409">
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                           <atom elementType="C" id="a35" x3="-8.15249" y3="1.691066" z3="-0.94082">
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                           <atom elementType="H" id="a39" x3="2.43192" y3="0.482015" z3="-2.461016">
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                           <atom elementType="H" id="a40" x3="2.62939" y3="1.08727" z3="-0.820112">
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                           <atom elementType="H" id="a41" x3="4.518685" y3="-0.915679" z3="-1.470749">
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                           <atom elementType="H" id="a42" x3="4.10345" y3="-2.340729" z3="-0.50173">
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                           <atom elementType="H" id="a51" x3="6.083109" y3="3.366735" z3="0.186092">
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                           <atom elementType="H" id="a57" x3="-4.021822" y3="1.485036" z3="3.15308">
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                           <atom elementType="H" id="a58" x3="-4.769466" y3="3.110459" z3="3.120485">
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                           <atom elementType="H" id="a59" x3="-10.21099" y3="1.922247" z3="-1.006254">
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                           <atom elementType="H" id="a60" x3="-9.586026" y3="1.074738" z3="0.369669">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1879806 0.0373002 0.0348009</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a5" x3="1.362309" y3="-4.418409" z3="-1.129858">
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                           <atom elementType="O" id="a6" x3="-4.200831" y3="-0.381938" z3="-2.593971">
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                           <atom elementType="O" id="a7" x3="-4.787235" y3="2.156637" z3="1.250842">
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                           <atom elementType="N" id="a8" x3="0.260648" y3="-1.880205" z3="-1.274624">
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                           <atom elementType="N" id="a9" x3="4.386478" y3="-0.621695" z3="0.618509">
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                           <atom elementType="C" id="a18" x3="1.584409" y3="-2.083039" z3="-0.860677">
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                           </atom>
                           <atom elementType="C" id="a33" x3="-5.98619" y3="1.341633" z3="-1.111172">
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                           <atom elementType="C" id="a34" x3="-6.276326" y3="1.558844" z3="-2.428305">
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                           </atom>
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                           </atom>
                           <atom elementType="C" id="a36" x3="-4.049079" y3="2.437848" z3="2.4503">
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                           <atom elementType="H" id="a39" x3="2.455125" y3="0.565557" z3="-2.367649">
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                           <atom elementType="H" id="a40" x3="2.596069" y3="1.084948" z3="-0.691343">
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                           <atom elementType="H" id="a41" x3="4.537062" y3="-0.887653" z3="-1.47304">
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                           <atom elementType="H" id="a42" x3="4.122282" y3="-2.338687" z3="-0.541785">
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                           <atom elementType="H" id="a44" x3="6.294715" y3="-0.022768" z3="-1.203365">
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                           <atom elementType="H" id="a45" x3="5.192027" y3="1.338918" z3="-1.272021">
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                           <atom elementType="H" id="a46" x3="8.010407" y3="1.24052" z3="-0.116686">
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                           <atom elementType="H" id="a51" x3="5.909184" y3="3.424886" z3="0.347882">
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                           <atom elementType="H" id="a54" x3="3.673921" y3="-1.003084" z3="3.870749">
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                           <atom elementType="H" id="a56" x3="-3.06854" y3="2.85985" z3="2.211883">
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                           <atom elementType="H" id="a57" x3="-3.929153" y3="1.533224" z3="3.052892">
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                           <atom elementType="H" id="a58" x3="-4.650906" y3="3.169526" z3="2.990099">
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                           <atom elementType="H" id="a59" x3="-10.141991" y3="2.306838" z3="-0.758045">
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                           <atom elementType="H" id="a60" x3="-9.374175" y3="1.976863" z3="0.755683">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1873185 0.0374161 0.0347304</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.363377" y3="0.811599" z3="-1.300359">
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                           <atom elementType="O" id="a4" x3="2.655043" y3="-3.668503" z3="0.644353">
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                           <atom elementType="O" id="a5" x3="1.317878" y3="-4.457453" z3="-1.002582">
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                           <atom elementType="O" id="a6" x3="-4.208815" y3="-0.323975" z3="-2.534174">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a7" x3="-4.787391" y3="2.17282" z3="1.326467">
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                           <atom elementType="N" id="a8" x3="0.243601" y3="-1.901638" z3="-1.235676">
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                           <atom elementType="N" id="a11" x3="-4.068962" y3="1.296704" z3="0.555491">
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                           <atom elementType="N" id="a12" x3="-7.06199" y3="1.222552" z3="-0.347088">
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                           <atom elementType="N" id="a13" x3="-9.376458" y3="1.633349" z3="-0.458752">
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                           <atom elementType="C" id="a14" x3="-0.261675" y3="-0.762427" z3="-1.998536">
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                           <atom elementType="C" id="a15" x3="-1.709835" y3="-1.200791" z3="-1.596255">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a17" x3="2.455362" y3="-1.101781" z3="-0.927212">
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                           <atom elementType="C" id="a18" x3="1.563082" y3="-2.115066" z3="-0.815731">
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                           <atom elementType="C" id="a20" x3="3.920844" y3="-1.330975" z3="-0.6400">
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                           <atom elementType="C" id="a21" x3="5.289183" y3="0.386062" z3="0.621749">
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                           <atom elementType="C" id="a22" x3="5.96186" y3="0.78425" z3="-0.675014">
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                           <atom elementType="C" id="a23" x3="5.576709" y3="1.029944" z3="1.835796">
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                           <atom elementType="C" id="a24" x3="7.148119" y3="1.739952" z3="-0.47636">
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                           <atom elementType="C" id="a32" x3="-4.604551" y3="1.012906" z3="-0.582664">
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                           <atom elementType="C" id="a33" x3="-5.915878" y3="1.495772" z3="-1.079435">
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                           <atom elementType="C" id="a34" x3="-6.080779" y3="2.211415" z3="-2.227773">
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                           <atom elementType="C" id="a35" x3="-8.113664" y3="1.731233" z3="-0.935076">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
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                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                           <atom elementType="N" id="a11" x3="-3.986593" y3="1.21782" z3="0.487454">
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                           <atom elementType="N" id="a12" x3="-6.934777" y3="1.609234" z3="-0.155195">
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                           <atom elementType="C" id="a14" x3="-0.221573" y3="-0.78579" z3="-2.081285">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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                  <module cmlx:templateRef="l202.rotconst">
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                           <atom elementType="C" id="a21" x3="5.2144" y3="0.418565" z3="0.658917">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="5.917987" y3="0.854191" z3="-0.609526">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a23" x3="5.431638" y3="1.061544" z3="1.887413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a24" x3="7.059011" y3="1.853149" z3="-0.360957">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a25" x3="6.358934" y3="2.255674" z3="2.002036">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a26" x3="6.655075" y3="2.919373" z3="0.656112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="1.90749" y3="-3.591304" z3="-0.424371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a28" x3="3.706873" y3="-1.098699" z3="1.723397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a29" x3="4.77673" y3="0.584847" z3="3.027389">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a30" x3="-3.778767" y3="-0.010322" z3="-1.498845">
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                           <atom elementType="C" id="a31" x3="3.925873" y3="-0.511705" z3="2.953011">
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                           <atom elementType="C" id="a32" x3="-4.58826" y3="0.918436" z3="-0.603878">
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                           <atom elementType="C" id="a33" x3="-5.905045" y3="1.3840" z3="-1.067435">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="H" id="a39" x3="2.469905" y3="0.402787" z3="-2.519894">
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                           <atom elementType="H" id="a40" x3="2.688467" y3="1.027919" z3="-0.891625">
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                           <atom elementType="H" id="a41" x3="4.563738" y3="-0.930556" z3="-1.465796">
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                           <atom elementType="H" id="a42" x3="4.159009" y3="-2.376822" z3="-0.513521">
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                           <atom elementType="H" id="a43" x3="-2.307253" y3="0.055483" z3="-0.094828">
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                           <atom elementType="H" id="a56" x3="-2.938999" y3="2.65952" z3="2.319578">
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                           <atom elementType="H" id="a57" x3="-3.847749" y3="1.334005" z3="3.110341">
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                           <atom elementType="H" id="a58" x3="-4.502919" y3="2.999608" z3="3.121698">
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                           <atom elementType="H" id="a59" x3="-10.033277" y3="2.356418" z3="-0.73916">
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                           <atom elementType="H" id="a60" x3="-9.281628" y3="2.05885" z3="0.747547">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1818429 0.0382235 0.0353555</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="O" id="a4" x3="2.673602" y3="-3.686692" z3="0.584664">
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                           <atom elementType="O" id="a5" x3="1.36699" y3="-4.467829" z3="-1.090453">
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                           <atom elementType="O" id="a6" x3="-4.220259" y3="-0.42004" z3="-2.551991">
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                           <atom elementType="O" id="a7" x3="-4.714141" y3="2.06524" z3="1.348299">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a8" x3="0.271836" y3="-1.917914" z3="-1.305761">
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                           <atom elementType="C" id="a15" x3="-1.683731" y3="-1.220268" z3="-1.668209">
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                           <atom elementType="C" id="a17" x3="2.477159" y3="-1.109233" z3="-0.970049">
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                           <atom elementType="C" id="a18" x3="1.587704" y3="-2.126674" z3="-0.873934">
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                           <atom elementType="C" id="a20" x3="3.940007" y3="-1.323603" z3="-0.659236">
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                           <atom elementType="C" id="a21" x3="5.245819" y3="0.412381" z3="0.645655">
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                           <atom elementType="C" id="a33" x3="-5.915445" y3="1.404706" z3="-1.08066">
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                           <atom elementType="C" id="a34" x3="-6.172966" y3="1.696616" z3="-2.39298">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                           <atom elementType="O" id="a7" x3="-4.705502" y3="2.057557" z3="1.351997">
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                           <atom elementType="N" id="a11" x3="-4.039973" y3="1.179007" z3="0.539339">
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                           <atom elementType="N" id="a12" x3="-6.969084" y3="1.58981" z3="-0.197504">
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                           <atom elementType="N" id="a13" x3="-9.203605" y3="2.361625" z3="-0.209858">
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                           <atom elementType="C" id="a14" x3="-0.234518" y3="-0.778348" z3="-2.063265">
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                           <atom elementType="C" id="a15" x3="-1.681947" y3="-1.22526" z3="-1.670187">
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                           <atom elementType="C" id="a27" x3="1.903045" y3="-3.573827" z3="-0.408207">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="5.240619" y3="0.412937" z3="0.644619">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="5.925619" y3="0.842043" z3="-0.635733">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a23" x3="5.486778" y3="1.053272" z3="1.869559">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a24" x3="7.077259" y3="1.833117" z3="-0.407925">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a25" x3="6.424065" y3="2.241161" z3="1.965797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a26" x3="6.696625" y3="2.90338" z3="0.614155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="1.903302" y3="-3.575099" z3="-0.407097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a28" x3="3.747466" y3="-1.098424" z3="1.737551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a29" x3="4.85262" y3="0.578392" z3="3.021483">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a30" x3="-3.785463" y3="0.008301" z3="-1.485396">
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                           <atom elementType="C" id="a31" x3="3.994681" y3="-0.514047" z3="2.962799">
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                           <atom elementType="C" id="a32" x3="-4.605877" y3="0.924199" z3="-0.592796">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a33" x3="-5.908048" y3="1.413988" z3="-1.080042">
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                           <atom elementType="H" id="a39" x3="2.482175" y3="0.413179" z3="-2.506281">
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                           <atom elementType="H" id="a57" x3="-3.882241" y3="1.302029" z3="3.121864">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a7" x3="-4.708877" y3="2.053508" z3="1.357109">
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                           <atom elementType="N" id="a8" x3="0.273067" y3="-1.925204" z3="-1.304747">
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                           <atom elementType="H" id="a38" x3="-2.22252" y3="-1.652638" z3="-2.514212">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="2.480385" y3="0.411982" z3="-2.505445">
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                           <atom elementType="H" id="a40" x3="2.681888" y3="1.026781" z3="-0.870481">
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                           <atom elementType="H" id="a41" x3="4.565677" y3="-0.951732" z3="-1.461964">
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                           <atom elementType="H" id="a42" x3="4.149016" y3="-2.384475" z3="-0.499196">
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                           <atom elementType="H" id="a43" x3="-2.316284" y3="0.041075" z3="-0.075196">
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                           <atom elementType="H" id="a44" x3="6.311582" y3="-0.037304" z3="-1.159536">
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                           <atom elementType="H" id="a45" x3="5.177263" y3="1.295721" z3="-1.301827">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a54" x3="3.513677" y3="-0.906492" z3="3.8488">
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                           <atom elementType="H" id="a56" x3="-2.968184" y3="2.628266" z3="2.362999">
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                           <atom elementType="H" id="a57" x3="-3.890522" y3="1.295686" z3="3.125639">
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                           <atom elementType="H" id="a58" x3="-4.540747" y3="2.962784" z3="3.150456">
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                           <atom elementType="H" id="a59" x3="-10.044469" y3="2.29661" z3="-0.77733">
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                           <atom elementType="H" id="a60" x3="-9.304515" y3="1.980264" z3="0.71192">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1817361 0.0381868 0.0353833</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="O" id="a4" x3="2.674594" y3="-3.690627" z3="0.590634">
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                           <atom elementType="O" id="a5" x3="1.372346" y3="-4.475996" z3="-1.085395">
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                           <atom elementType="O" id="a6" x3="-4.199045" y3="-0.391491" z3="-2.569078">
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                           <atom elementType="O" id="a7" x3="-4.711334" y3="2.049567" z3="1.359315">
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                           </atom>
                           <atom elementType="N" id="a8" x3="0.273009" y3="-1.926277" z3="-1.302835">
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                           <atom elementType="N" id="a9" x3="4.349786" y3="-0.625276" z3="0.616306">
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                           <atom elementType="N" id="a10" x3="-2.555664" y3="-0.323343" z3="-0.987868">
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                           <atom elementType="N" id="a11" x3="-4.043882" y3="1.172697" z3="0.546743">
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                           <atom elementType="N" id="a12" x3="-6.968271" y3="1.591558" z3="-0.204652">
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                           <atom elementType="N" id="a13" x3="-9.20133" y3="2.368298" z3="-0.225241">
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                           <atom elementType="C" id="a14" x3="-0.236389" y3="-0.782339" z3="-2.057052">
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                           <atom elementType="C" id="a15" x3="-1.683322" y3="-1.230609" z3="-1.662978">
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                           <atom elementType="C" id="a17" x3="2.477659" y3="-1.114499" z3="-0.971368">
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                           <atom elementType="C" id="a18" x3="1.590214" y3="-2.133486" z3="-0.873049">
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                           <atom elementType="C" id="a20" x3="3.939881" y3="-1.328535" z3="-0.658076">
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                           <atom elementType="C" id="a21" x3="5.240882" y3="0.414166" z3="0.642599">
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                           <atom elementType="C" id="a22" x3="5.923547" y3="0.843875" z3="-0.63881">
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                           <atom elementType="C" id="a23" x3="5.488173" y3="1.054779" z3="1.867152">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a33" x3="-5.904412" y3="1.418218" z3="-1.081858">
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                           </atom>
                           <atom elementType="C" id="a34" x3="-6.155573" y3="1.724711" z3="-2.392176">
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                           <atom elementType="C" id="a35" x3="-8.019172" y3="2.037158" z3="-0.831468">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray/>
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                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                           <atom elementType="O" id="a7" x3="-4.713082" y3="2.04538" z3="1.361961">
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                           <atom elementType="N" id="a11" x3="-4.045434" y3="1.169196" z3="0.548762">
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                           <atom elementType="N" id="a12" x3="-6.967918" y3="1.593921" z3="-0.2064">
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                           <atom elementType="C" id="a14" x3="-0.23715" y3="-0.783713" z3="-2.056232">
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                           <atom elementType="C" id="a27" x3="1.905708" y3="-3.576678" z3="-0.403317">
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                           <atom elementType="C" id="a29" x3="4.857159" y3="0.580489" z3="3.01948">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a21" x3="5.240885" y3="0.415065" z3="0.641858">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="5.923034" y3="0.844634" z3="-0.639859">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a23" x3="5.488595" y3="1.055898" z3="1.866196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a24" x3="7.074096" y3="1.83695" z3="-0.414413">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a25" x3="6.424951" y3="2.244691" z3="1.960517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a26" x3="6.694456" y3="2.906961" z3="0.608287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="1.905746" y3="-3.576717" z3="-0.403198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a28" x3="3.751342" y3="-1.097653" z3="1.737802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a29" x3="4.857029" y3="0.580609" z3="3.019391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a30" x3="-3.783343" y3="0.008544" z3="-1.483008">
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                           <atom elementType="C" id="a31" x3="4.000172" y3="-0.512772" z3="2.962495">
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                           <atom elementType="C" id="a32" x3="-4.605453" y3="0.922762" z3="-0.590227">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a33" x3="-5.903074" y3="1.419676" z3="-1.082373">
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                           <atom elementType="H" id="a60" x3="-9.304403" y3="1.992142" z3="0.702471">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a7" x3="-4.71298" y3="2.045326" z3="1.362113">
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                           <atom elementType="N" id="a8" x3="0.272934" y3="-1.92741" z3="-1.301603">
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                           </atom>
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                           </atom>
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                           <atom elementType="H" id="a38" x3="-2.223518" y3="-1.657406" z3="-2.509876">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="2.47742" y3="0.41043" z3="-2.505559">
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                           <atom elementType="H" id="a40" x3="2.679877" y3="1.026463" z3="-0.871138">
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                           <atom elementType="H" id="a41" x3="4.564614" y3="-0.95048" z3="-1.462668">
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                           <atom elementType="H" id="a42" x3="4.149874" y3="-2.38358" z3="-0.499426">
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                           <atom elementType="H" id="a43" x3="-2.319457" y3="0.033842" z3="-0.069483">
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                           <atom elementType="H" id="a44" x3="6.309677" y3="-0.035085" z3="-1.162522">
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                           <atom elementType="H" id="a51" x3="5.800972" y3="3.447138" z3="0.269883">
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                           <atom elementType="H" id="a54" x3="3.518087" y3="-0.90564" z3="3.849156">
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                           <atom elementType="H" id="a56" x3="-2.974116" y3="2.611707" z3="2.375913">
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                           <atom elementType="H" id="a57" x3="-3.90282" y3="1.279163" z3="3.130841">
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                           <atom elementType="H" id="a58" x3="-4.548461" y3="2.948001" z3="3.159103">
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                           <atom elementType="H" id="a59" x3="-10.039633" y3="2.311852" z3="-0.788259">
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                           <atom elementType="H" id="a60" x3="-9.304305" y3="1.992244" z3="0.702508">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1815618 0.0381916 0.0353937</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.37841" y3="0.788289" z3="-1.347261">
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                           <atom elementType="O" id="a4" x3="2.675998" y3="-3.690077" z3="0.591732">
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                           <atom elementType="O" id="a5" x3="1.372783" y3="-4.476608" z3="-1.083001">
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                           <atom elementType="O" id="a6" x3="-4.197222" y3="-0.389683" z3="-2.569737">
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                           <atom elementType="O" id="a7" x3="-4.713044" y3="2.045194" z3="1.362193">
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                           <atom elementType="N" id="a8" x3="0.272932" y3="-1.927454" z3="-1.301561">
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                           <atom elementType="C" id="a14" x3="-0.237208" y3="-0.784005" z3="-2.056164">
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                           <atom elementType="C" id="a15" x3="-1.683805" y3="-1.232668" z3="-1.661225">
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                           <atom elementType="C" id="a17" x3="2.47738" y3="-1.114714" z3="-0.971147">
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                           <atom elementType="C" id="a18" x3="1.590296" y3="-2.13395" z3="-0.872046">
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                           <atom elementType="C" id="a20" x3="3.939723" y3="-1.328093" z3="-0.65815">
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                           <atom elementType="C" id="a21" x3="5.240818" y3="0.415094" z3="0.641817">
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                           <atom elementType="C" id="a34" x3="-6.151943" y3="1.72765" z3="-2.392794">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                           <atom elementType="N" id="a11" x3="-4.045376" y3="1.16909" z3="0.548934">
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                           <atom elementType="N" id="a12" x3="-6.967745" y3="1.594064" z3="-0.206475">
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                           <atom elementType="N" id="a13" x3="-9.199587" y3="2.374108" z3="-0.229392">
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                           <atom elementType="C" id="a14" x3="-0.237194" y3="-0.783964" z3="-2.056169">
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                           <atom elementType="C" id="a27" x3="1.905814" y3="-3.576831" z3="-0.403249">
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                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           </atom>
                           <atom elementType="C" id="a21" x3="5.24083" y3="0.415097" z3="0.641809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="5.922973" y3="0.844664" z3="-0.639915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a23" x3="5.488489" y3="1.05598" z3="1.866133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="7.073953" y3="1.837083" z3="-0.414492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a25" x3="6.424755" y3="2.244846" z3="1.960425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a26" x3="6.694222" y3="2.907092" z3="0.608176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="1.905824" y3="-3.576841" z3="-0.403218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a28" x3="3.75139" y3="-1.097697" z3="1.737788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a29" x3="4.856957" y3="0.580672" z3="3.019336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="-3.783228" y3="0.008585" z3="-1.482983">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a31" x3="4.00018" y3="-0.512774" z3="2.962467">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a32" x3="-4.60538" y3="0.922758" z3="-0.590184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a33" x3="-5.902925" y3="1.419782" z3="-1.082397">
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                           <atom elementType="C" id="a34" x3="-6.151901" y3="1.727702" z3="-2.392811">
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                           <atom elementType="C" id="a36" x3="-3.975403" y3="2.221756" z3="2.581893">
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                           <atom elementType="H" id="a38" x3="-2.223512" y3="-1.657457" z3="-2.5098">
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                           <atom elementType="H" id="a39" x3="2.477351" y3="0.41042" z3="-2.505508">
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                           <atom elementType="H" id="a40" x3="2.679877" y3="1.026445" z3="-0.871095">
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                           <atom elementType="H" id="a41" x3="4.564607" y3="-0.950529" z3="-1.462665">
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                           <atom elementType="H" id="a42" x3="4.149869" y3="-2.383593" z3="-0.499369">
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                           <atom elementType="H" id="a45" x3="5.174682" y3="1.297385" z3="-1.303373">
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                           <atom elementType="H" id="a54" x3="3.518149" y3="-0.905531" z3="3.849172">
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                           <atom elementType="H" id="a57" x3="-3.903129" y3="1.278693" z3="3.130961">
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                           <atom elementType="H" id="a58" x3="-4.548728" y3="2.947544" z3="3.159371">
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                           <atom elementType="H" id="a59" x3="-10.039523" y3="2.31224" z3="-0.788534">
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                           <atom elementType="H" id="a60" x3="-9.304362" y3="1.992358" z3="0.702251">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1815581 0.0381917 0.0353940</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="O" id="a5" x3="1.372762" y3="-4.476584" z3="-1.083014">
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                           <atom elementType="O" id="a6" x3="-4.197245" y3="-0.389695" z3="-2.56974">
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                           </atom>
                           <atom elementType="O" id="a7" x3="-4.713073" y3="2.045174" z3="1.362201">
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                           </atom>
                           <atom elementType="N" id="a8" x3="0.272933" y3="-1.927421" z3="-1.301578">
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                           <atom elementType="N" id="a9" x3="4.349794" y3="-0.624444" z3="0.616043">
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                           <atom elementType="C" id="a17" x3="2.477385" y3="-1.114701" z3="-0.971131">
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                           <atom elementType="C" id="a18" x3="1.590292" y3="-2.133931" z3="-0.872049">
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                           <atom elementType="C" id="a21" x3="5.240833" y3="0.415085" z3="0.641826">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a33" x3="-5.902961" y3="1.419741" z3="-1.082386">
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                           </atom>
                           <atom elementType="C" id="a34" x3="-6.151984" y3="1.727615" z3="-2.392802">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a35" x3="-8.01712" y3="2.041703" z3="-0.834343">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a36" x3="-3.975331" y3="2.221893" z3="2.581807">
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                           </atom>
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                           <atom elementType="H" id="a38" x3="-2.223506" y3="-1.657416" z3="-2.509841">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="2.477375" y3="0.41044" z3="-2.505511">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a40" x3="2.679884" y3="1.026457" z3="-0.871093">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a41" x3="4.564612" y3="-0.950521" z3="-1.462661">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a42" x3="4.149862" y3="-2.38359" z3="-0.499378">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="-2.319518" y3="0.033749" z3="-0.069396">
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                           <atom elementType="H" id="a44" x3="6.309724" y3="-0.035149" z3="-1.162506">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a45" x3="5.1747" y3="1.297393" z3="-1.303347">
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                           <atom elementType="H" id="a51" x3="5.800976" y3="3.447134" z3="0.269761">
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                           <atom elementType="H" id="a53" x3="5.046548" y3="1.074783" z3="3.967427">
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                           <atom elementType="H" id="a54" x3="3.51812" y3="-0.90555" z3="3.849169">
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                           <atom elementType="H" id="a55" x3="-5.493496" y3="1.632201" z3="-3.240602">
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                           <atom elementType="H" id="a56" x3="-2.974264" y3="2.611454" z3="2.37615">
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                           <atom elementType="H" id="a57" x3="-3.903021" y3="1.278852" z3="3.130909">
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                           <atom elementType="H" id="a58" x3="-4.548651" y3="2.947691" z3="3.159276">
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                           <atom elementType="H" id="a59" x3="-10.039573" y3="2.312104" z3="-0.788421">
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                           <atom elementType="H" id="a60" x3="-9.304351" y3="1.992303" z3="0.702352">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1815601 0.0381916 0.0353938</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.378428" y3="0.788321" z3="-1.347231">
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                           <atom elementType="O" id="a4" x3="2.67595" y3="-3.690066" z3="0.591747">
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                           <atom elementType="O" id="a5" x3="1.372762" y3="-4.476584" z3="-1.083014">
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                           <atom elementType="O" id="a6" x3="-4.197245" y3="-0.389695" z3="-2.56974">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a7" x3="-4.713073" y3="2.045174" z3="1.362201">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a8" x3="0.272933" y3="-1.927421" z3="-1.301578">
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                           <atom elementType="N" id="a9" x3="4.349794" y3="-0.624444" z3="0.616043">
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                           <atom elementType="N" id="a10" x3="-2.55632" y3="-0.325679" z3="-0.985882">
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                           <atom elementType="N" id="a11" x3="-4.045387" y3="1.169075" z3="0.548943">
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                           <atom elementType="N" id="a13" x3="-9.199593" y3="2.374111" z3="-0.229409">
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                           <atom elementType="C" id="a14" x3="-0.237193" y3="-0.78396" z3="-2.056167">
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                           <atom elementType="C" id="a15" x3="-1.683797" y3="-1.232622" z3="-1.661253">
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                           <atom elementType="C" id="a16" x3="-0.964523" y3="-2.297898" z3="-0.787499">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a17" x3="2.477385" y3="-1.114701" z3="-0.971131">
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                           <atom elementType="C" id="a18" x3="1.590292" y3="-2.133931" z3="-0.872049">
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                           <atom elementType="C" id="a19" x3="2.146025" y3="0.280478" z3="-1.468408">
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                           <atom elementType="C" id="a20" x3="3.939724" y3="-1.328098" z3="-0.658123">
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                           <atom elementType="C" id="a21" x3="5.240833" y3="0.415085" z3="0.641826">
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                           <atom elementType="C" id="a22" x3="5.922985" y3="0.844657" z3="-0.639891">
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                           <atom elementType="C" id="a23" x3="5.48849" y3="1.055957" z3="1.866157">
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                           <atom elementType="C" id="a24" x3="7.073973" y3="1.837063" z3="-0.414453">
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                           <atom elementType="C" id="a25" x3="6.424766" y3="2.244813" z3="1.960462">
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                           <atom elementType="C" id="a26" x3="6.694246" y3="2.907068" z3="0.60822">
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                           <atom elementType="C" id="a27" x3="1.90581" y3="-3.576827" z3="-0.403241">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a32" x3="-4.605388" y3="0.922764" z3="-0.590199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a33" x3="-5.902961" y3="1.419741" z3="-1.082386">
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                           <atom elementType="C" id="a34" x3="-6.151984" y3="1.727615" z3="-2.392802">
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                           </atom>
                           <atom elementType="C" id="a35" x3="-8.01712" y3="2.041703" z3="-0.834343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a36" x3="-3.975331" y3="2.221893" z3="2.581807">
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                           <atom elementType="H" id="a55" x3="-5.493496" y3="1.632201" z3="-3.240602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a56" x3="-2.974264" y3="2.611454" z3="2.37615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a57" x3="-3.903021" y3="1.278852" z3="3.130909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a58" x3="-4.548651" y3="2.947691" z3="3.159276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a59" x3="-10.039573" y3="2.312104" z3="-0.788421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a60" x3="-9.304351" y3="1.992303" z3="0.702352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H24N6O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.41329999999965</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;8;9;10;11;12;13;3;4;5;6;7;1;2;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nS0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3784,.7883,-1.3472;-7.7832,2.3014,-2.5776;-1.3074,-3.0927,.0564;2.6759,-3.6901,.5917;1.3728,-4.4766,-1.083;-4.1972,-.3897,-2.5697;-4.7131,2.0452,1.3622;.2729,-1.9274,-1.3016;4.3498,-.6244,.616;-2.5563,-.3257,-.9859;-4.0454,1.1691,.5489;-6.9678,1.5941,-.2065;-9.1996,2.3741,-.2294;-.2372,-.784,-2.0562;-1.6838,-1.2326,-1.6613;-.9645,-2.2979,-.7875;2.4774,-1.1147,-.9711;1.5903,-2.1339,-.872;2.146,.2805,-1.4684;3.9397,-1.3281,-.6581;5.2408,.4151,.6418;5.923,.8447,-.6399;5.4885,1.056,1.8662;7.074,1.8371,-.4145;6.4248,2.2448,1.9605;6.6942,2.9071,.6082;1.9058,-3.5768,-.4032;3.7514,-1.0977,1.7378;4.8569,.5806,3.0194;-3.7832,.0086,-1.483;4.0002,-.5128,2.9625;-4.6054,.9228,-.5902;-5.903,1.4197,-1.0824;-6.152,1.7276,-2.3928;-8.0171,2.0417,-.8343;-3.9753,2.2219,2.5818;.0049,-.8293,-3.1202;-2.2235,-1.6574,-2.5098;2.4774,.4104,-2.5055;2.6799,1.0265,-.8711;4.5646,-.9505,-1.4627;4.1499,-2.3836,-.4994;-2.3195,.0337,-.0694;6.3097,-.0351,-1.1625;5.1747,1.2974,-1.3033;7.9589,1.2944,-.0609;7.3385,2.2833,-1.3773;7.3732,1.9005,2.3943;6.0056,2.9615,2.6741;7.4952,3.6448,.7126;5.801,3.4471,.2698;3.1119,-1.9666,1.5794;5.0465,1.0748,3.9674;3.5181,-.9055,3.8492;-5.4935,1.6322,-3.2406;-2.9743,2.6115,2.3761;-3.903,1.2789,3.1309;-4.5487,2.9477,3.1593;-10.0396,2.3121,-.7884;-9.3044,1.9923,.7024;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1815601 0.0381916 0.0353938</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">16 16 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003137836 0.009637019 -0.006876541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017012948 0.016980347 0.015866152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000767900 -0.005486583 0.003856954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003587030 -0.001315747 -0.003538916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001821357 0.005296739 0.007077885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011669342 -0.008506325 -0.006787563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003342533 -0.000714710 -0.006164186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021467393 -0.002846477 -0.018487980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003030330 0.000197029 -0.000688114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008936715 -0.004657066 -0.019944750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012433566 -0.005499809 -0.010308750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000316567 0.008672995 -0.002718062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002662253 0.009047623 -0.004114720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010337199 0.006651213 0.008675618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023119822 -0.012106616 -0.002071999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020210479 0.005668722 0.007588109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021911773 0.013342129 -0.002307777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036724183 0.003278437 0.012071197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002153824 -0.011015007 -0.009723591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001641995 -0.031118759 -0.004030049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007788707 0.010965929 -0.004430860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017280487 -0.002367617 -0.001097102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000654184 0.000592976 0.005356900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003811865 0.008490242 -0.000805503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003150954 0.003060214 -0.006416441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004324438 0.001641100 -0.002155249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000925437 -0.011952537 0.003864932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009037247 0.012653054 0.025157644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001293614 -0.000977270 -0.001210979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220916 -0.002292706 0.018013131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001706863 -0.001024012 -0.000447868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022481591 0.000340953 0.030304286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016005050 -0.004673227 -0.002682745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003679930 -0.012702001 0.002183636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020627403 0.013686628 -0.022730112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006540664 -0.007013880 0.003845473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447958 0.005151859 0.001871692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004739935 0.008454222 0.001760745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159742 0.003440685 -0.001579891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154221 -0.000611627 0.001264432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005062556 0.008087913 0.005581610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003446982 -0.003581185 -0.003131993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000375998 -0.003044899 -0.006444965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006451330 0.000350169 -0.001506018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000989658 -0.002847964 -0.000668116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000892864 -0.000766355 -0.000621202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001556753 -0.001628480 0.001395745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701938 0.001462070 0.001030924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000499557 -0.001416236 0.004201913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001589274 0.000520310 0.000177393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103729 0.000428633 -0.000260340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002848662 -0.004487878 -0.006390645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001140275 0.000430511 -0.001564670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000475194 -0.002688878 -0.001500366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001192928 0.000411729 -0.000814208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383487 -0.001445768 0.000040159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429093 -0.001543330 0.001394845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003726533 0.003263771 -0.002774008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001706841 -0.007401105 -0.000591277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004218209 -0.004471172 0.005006182</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036724183</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008793379</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2391.89549758</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT227115.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-20T22:50:12.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">0.103180 0.225866 -0.505536 -0.627171 -0.633279 -0.510462 -0.391685 -0.465003 -0.479572 -0.512326 -0.162984 -0.505505 -0.646850 -0.069460 -0.050993 0.551867 -0.029842 0.290308 -0.401247 -0.121696 0.372966 -0.275066 0.062860 -0.203553 -0.245859 -0.200898 0.459195 0.169555 -0.039824 0.570572 -0.129735 0.095328 0.280059 -0.328562 0.315553 -0.064592 0.182407 0.169366 0.169762 0.157016 0.182379 0.181430 0.314751 0.163685 0.171116 0.122654 0.119747 0.149852 0.138911 0.114246 0.117308 0.192915 0.154600 0.160835 0.153177 0.119841 0.120512 0.131647 0.310146 0.306089</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="133">-19.08229 -19.07809 -14.45258 -14.40697 -14.38649 -14.37538 -14.36167 -14.32945 -10.31079 -10.30750 -10.29233 -10.28324 -10.27029 -10.26581 -10.26039 -10.25300 -10.25126 -10.24948 -10.23691 -10.23687 -10.23684 -10.23613 -10.23607 -10.23326 -10.22684 -10.22099 -10.21585 -10.21491 -10.20294 -10.19521 -10.19135 -7.97857 -7.94859 -5.94261 -5.93914 -5.93517 -5.91339 -5.91055 -5.90307 -1.11089 -1.06283 -1.05255 -1.03141 -1.01534 -0.98982 -0.98362 -0.94095 -0.92755 -0.91167 -0.88621 -0.87346 -0.84658 -0.83498 -0.80467 -0.80162 -0.78533 -0.77100 -0.75676 -0.74926 -0.71804 -0.69670 -0.69111 -0.67576 -0.66372 -0.65155 -0.63238 -0.62629 -0.61012 -0.59988 -0.59708 -0.58138 -0.56806 -0.56036 -0.54975 -0.53567 -0.53169 -0.53003 -0.51906 -0.50392 -0.50276 -0.50089 -0.48515 -0.48414 -0.48165 -0.47829 -0.47353 -0.46617 -0.46215 -0.46084 -0.45068 -0.44619 -0.44487 -0.43971 -0.43575 -0.43264 -0.42639 -0.42561 -0.42059 -0.41501 -0.41165 -0.40673 -0.40478 -0.40004 -0.39650 -0.39514 -0.39395 -0.38940 -0.38345 -0.37986 -0.37943 -0.37505 -0.36644 -0.34778 -0.34360 -0.33938 -0.33518 -0.32974 -0.31418 -0.30943 -0.30199 -0.29343 -0.29069 -0.28175 -0.28056 -0.27430 -0.26389 -0.25600 -0.24741 -0.23929 -0.23507 -0.22982 -0.22005 -0.21385</array>
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                  </module>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">0.085535 0.221826 -0.501593 -0.614155 -0.612600 -0.558435 -0.370396 -0.487994 -0.489326 -0.523844 -0.250609 -0.497295 -0.629966 -0.065962 -0.056744 0.585844 0.039272 0.224337 -0.405004 -0.144110 0.355320 -0.263544 0.057281 -0.201700 -0.244907 -0.198365 0.500199 0.175741 -0.045159 0.594408 -0.137722 0.216154 0.280241 -0.314074 0.284811 -0.070507 0.171685 0.175316 0.175432 0.159695 0.158167 0.177754 0.301411 0.161843 0.159364 0.123473 0.120475 0.146059 0.135524 0.116277 0.117319 0.194839 0.149480 0.154178 0.160742 0.128880 0.130262 0.137699 0.306126 0.301042</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.6500 19.7069 5.1281</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">23.9725</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.5221 5.6950 2.9174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">105.8288 -101.5294 -4.2994 25.5221 5.6950 2.9174</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.2156 240.3176 294.7454 17.4939 247.7493 165.1677 142.2807 9.1177 112.7427 26.8494</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2391.8954976</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.976E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.471E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">78.6811318,-75.484648,-3.1964838,18.9750641,4.234111,2.1690205</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H24N6O5S2)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">4.9768789 7.7532874 2.0175454</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000273 -0.000003277 -0.000000832</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000382 -0.000000011 0.000003361</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000209 0.000000235 -0.000002043</array>
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                  </atom>
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a47" x3="7.338478" y3="2.283268" z3="-1.377254">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a48" x3="7.373237" y3="1.900494" z3="2.394311">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a49" x3="6.005588" y3="2.961478" z3="2.674121">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a50" x3="7.495189" y3="3.644849" z3="0.712638">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a51" x3="5.800976" y3="3.447134" z3="0.269761">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a52" x3="3.111882" y3="-1.96655" z3="1.579386">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a53" x3="5.046548" y3="1.074783" z3="3.967427">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a54" x3="3.51812" y3="-0.90555" z3="3.849169">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a55" x3="-5.493496" y3="1.632201" z3="-3.240602">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a56" x3="-2.974264" y3="2.611454" z3="2.37615">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a57" x3="-3.903021" y3="1.278852" z3="3.130909">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a58" x3="-4.548651" y3="2.947691" z3="3.159276">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a59" x3="-10.039573" y3="2.312104" z3="-0.788421">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a60" x3="-9.304351" y3="1.992303" z3="0.702352">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C23H24N6O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">504.41329999999965</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/23C.6N.5O.2S.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;8;9;10;11;12;13;3;4;5;6;7;1;2;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nS0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3784,.7883,-1.3472;-7.7832,2.3014,-2.5776;-1.3074,-3.0927,.0564;2.6759,-3.6901,.5917;1.3728,-4.4766,-1.083;-4.1972,-.3897,-2.5697;-4.7131,2.0452,1.3622;.2729,-1.9274,-1.3016;4.3498,-.6244,.616;-2.5563,-.3257,-.9859;-4.0454,1.1691,.5489;-6.9678,1.5941,-.2065;-9.1996,2.3741,-.2294;-.2372,-.784,-2.0562;-1.6838,-1.2326,-1.6613;-.9645,-2.2979,-.7875;2.4774,-1.1147,-.9711;1.5903,-2.1339,-.872;2.146,.2805,-1.4684;3.9397,-1.3281,-.6581;5.2408,.4151,.6418;5.923,.8447,-.6399;5.4885,1.056,1.8662;7.074,1.8371,-.4145;6.4248,2.2448,1.9605;6.6942,2.9071,.6082;1.9058,-3.5768,-.4032;3.7514,-1.0977,1.7378;4.8569,.5806,3.0194;-3.7832,.0086,-1.483;4.0002,-.5128,2.9625;-4.6054,.9228,-.5902;-5.903,1.4197,-1.0824;-6.152,1.7276,-2.3928;-8.0171,2.0417,-.8343;-3.9753,2.2219,2.5818;.0049,-.8293,-3.1202;-2.2235,-1.6574,-2.5098;2.4774,.4104,-2.5055;2.6799,1.0265,-.8711;4.5646,-.9505,-1.4627;4.1499,-2.3836,-.4994;-2.3195,.0337,-.0694;6.3097,-.0351,-1.1625;5.1747,1.2974,-1.3033;7.9589,1.2944,-.0609;7.3385,2.2833,-1.3773;7.3732,1.9005,2.3943;6.0056,2.9615,2.6741;7.4952,3.6448,.7126;5.801,3.4471,.2698;3.1119,-1.9666,1.5794;5.0465,1.0748,3.9674;3.5181,-.9055,3.8492;-5.4935,1.6322,-3.2406;-2.9743,2.6115,2.3761;-3.903,1.2789,3.1309;-4.5487,2.9477,3.1593;-10.0396,2.3121,-.7884;-9.3044,1.9923,.7024;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 28 28 29 29 30 31 32 33 34 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">14 19 34 35 16 27 27 30 11 36 14 16 18 20 21 28 15 30 43 32 33 35 35 59 60 15 37 16 38 18 19 20 27 39 40 41 42 22 23 24 44 45 25 29 26 46 47 26 48 49 50 51 31 52 31 53 32 54 33 34 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.8313 1.8431 1.7391 1.7779 1.2089 1.2633 1.2473 1.2292 1.3692 1.4363 1.4619 1.3903 1.4009 1.5122 1.3694 1.3566 1.4283 1.3654 1.0125 1.293 1.3897 1.3022 1.3692 1.0109 1.0124 1.5652 1.0922 1.5542 1.0917 1.3548 1.5178 1.5106 1.5496 1.0965 1.0947 1.0864 1.0879 1.5142 1.4039 1.5364 1.094 1.0978 1.5162 1.3981 1.5281 1.0967 1.0936 1.5296 1.0984 1.0948 1.094 1.0973 1.3798 1.0904 1.3903 1.0858 1.5195 1.083 1.4741 1.3689 1.0777 1.0937 1.0936 1.0904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">14 34 11 14 14 16 20 20 21 15 15 30 7 33 35 35 59 1 1 1 8 8 15 10 10 10 14 14 16 3 3 8 18 18 19 8 8 17 1 1 1 17 17 39 9 9 9 17 17 41 9 9 22 21 21 21 24 24 44 21 21 25 22 22 22 26 26 46 23 23 23 26 26 48 24 24 24 25 25 50 4 4 5 9 9 31 23 23 31 6 6 10 28 28 29 11 11 30 12 12 32 2 2 33 2 2 12 7 7 7 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 2 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">19 35 36 16 18 18 21 28 28 30 43 43 32 35 59 60 60 8 15 37 15 37 37 14 16 38 16 38 38 8 15 15 19 20 20 17 27 27 17 39 40 39 40 40 17 41 42 41 42 42 22 23 23 24 44 45 44 45 45 25 29 29 26 46 47 46 47 47 26 48 49 48 49 49 25 50 51 50 51 51 5 18 18 31 52 52 31 53 53 10 32 32 29 54 54 30 33 33 32 34 34 33 55 55 12 13 13 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">93.4615 88.3386 109.4269 95.0891 126.9915 133.1839 123.0615 114.5045 122.4307 122.1574 120.7002 116.9243 115.7195 110.8945 117.284 113.8558 113.5678 110.7579 117.3303 109.7701 88.1699 113.1449 116.0275 120.1248 116.8791 108.2175 84.8706 111.859 113.5202 133.2939 135.3853 91.226 124.9277 120.8246 114.1476 118.8415 114.9283 126.1068 116.1755 108.6233 104.127 110.6632 109.9486 106.7361 111.7997 107.8349 106.0298 110.7479 110.7502 109.5214 119.5097 118.5369 121.9528 113.363 109.6025 108.7541 108.9501 109.4477 106.4951 121.406 118.976 119.6179 111.3673 109.4015 108.3942 109.3469 111.3215 106.8915 113.1588 108.1804 108.5048 109.4379 111.1187 106.162 109.4061 110.7439 109.9069 109.6696 110.0194 107.0686 128.6898 116.4789 114.8212 120.4306 114.6179 124.9224 120.7981 119.1186 120.0829 123.0391 122.1521 114.8081 118.7392 119.5193 121.7375 113.4484 127.6739 118.8778 120.4166 115.8321 123.75 110.2765 121.2481 128.4605 114.6425 120.7531 124.4977 110.7501 110.7446 105.1607 109.9395 110.1058 110.0494</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="113">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="164">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">19 19 19 14 14 14 35 35 34 34 36 11 11 11 16 16 16 18 18 18 14 14 18 18 14 14 16 16 21 21 21 28 28 28 20 20 28 28 20 20 21 21 30 30 30 43 43 43 15 15 43 43 7 7 35 35 33 33 59 59 60 60 1 1 1 8 8 8 37 37 37 10 10 14 14 38 38 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 8 8 17 17 9 9 9 23 23 23 9 9 22 22 21 21 21 44 44 44 45 45 45 21 21 21 29 29 29 21 21 25 25 22 22 22 46 46 46 47 47 47 23 23 23 48 48 48 49 49 49 9 9 52 52 23 23 53 53 6 6 10 10 11 11 30 30 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="164">14 14 14 19 19 19 34 34 35 35 11 36 36 36 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 28 28 28 28 15 15 15 15 15 15 30 30 30 30 32 32 33 33 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="164">8 15 37 17 39 40 33 55 12 13 32 56 57 58 1 15 37 1 15 37 3 15 3 15 17 27 17 27 17 41 42 17 41 42 22 23 22 23 31 52 31 52 14 16 38 14 16 38 6 32 6 32 30 33 32 34 2 13 2 12 2 12 10 16 38 10 16 38 10 16 38 3 8 3 8 3 8 8 27 8 27 1 39 40 1 39 40 9 41 42 9 41 42 4 5 4 5 24 44 45 24 44 45 25 29 25 29 26 46 47 26 46 47 26 46 47 26 48 49 26 48 49 31 53 31 53 25 50 51 25 50 51 25 50 51 24 50 51 24 50 51 24 50 51 29 54 29 54 28 54 28 54 11 33 11 33 12 34 12 34 2 55 2 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="164">54.8295 153.8878 -70.8257 -46.5891 78.9011 -167.6353 -1.1453 177.5581 0.896 177.304 -179.8821 59.4727 -62.7672 178.3877 112.2998 -6.329 -123.9613 -45.7137 -164.3424 78.0252 -170.3913 6.3721 -14.6028 162.1606 10.4941 -165.7154 -138.747 45.0435 -114.6025 7.3682 124.6049 64.7469 -173.2824 -56.0457 -3.7795 175.9398 176.922 -3.3588 -177.6611 4.2088 1.6928 -176.4373 123.2376 -136.4958 -6.8647 -62.2953 37.9713 167.6024 -3.6892 176.5937 -178.3539 1.929 176.6742 -3.3365 179.8317 -0.5775 -0.3686 -176.6228 30.4628 -153.4993 166.5173 -17.4447 11.373 -106.8383 139.8517 123.8706 5.6593 -107.6507 -121.1659 120.6228 7.3128 49.4009 -127.2449 170.6955 -5.9503 -77.6738 105.6804 2.5823 178.3269 -173.5622 2.1824 22.8556 -101.5935 140.7423 -160.7725 74.7785 -42.8858 -110.2289 129.4891 7.7775 73.2347 -47.0473 -168.7589 -142.0456 39.0088 42.0647 -136.8809 -169.3802 -47.4186 68.6356 10.9105 132.8721 -111.0737 -177.807 2.3245 1.9051 -177.9635 -43.0923 77.9015 -165.8824 -165.417 -44.4232 71.7928 78.5044 -160.5018 -44.2857 17.7976 -103.6316 141.6054 -162.3347 76.2362 -38.5269 0.2687 -179.9782 -179.6022 0.1508 62.6908 -176.3097 -58.2127 -58.3349 62.6646 -179.2384 -176.215 -55.2155 62.8815 -49.0894 -170.7387 71.7458 71.629 -50.0203 -167.5359 -171.4517 66.8991 -50.6165 1.0061 -179.708 178.9327 -1.7813 -1.9426 178.7881 178.3068 -0.9626 175.849 -4.1414 -4.4311 175.5785 -35.3469 145.0961 144.642 -34.915 1.2451 -177.3392 -179.1794 2.2363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="164">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="174">0.00175 0.00184 0.00229 0.00273 0.00349 0.00391 0.00420 0.00458 0.00483 0.00582 0.00641 0.00685 0.00824 0.00927 0.01104 0.01296 0.01350 0.01379 0.01417 0.01528 0.01585 0.01643 0.01930 0.01997 0.02061 0.02139 0.02225 0.02285 0.02408 0.02473 0.02500 0.02733 0.02821 0.02965 0.03102 0.03304 0.03566 0.03590 0.03792 0.03888 0.03981 0.04005 0.04227 0.04276 0.04411 0.04543 0.04547 0.04895 0.05330 0.05494 0.05532 0.05671 0.05682 0.05963 0.06137 0.06671 0.06999 0.07096 0.07484 0.07806 0.08024 0.08330 0.08419 0.08496 0.08560 0.09195 0.09275 0.09346 0.09567 0.10418 0.10538 0.10827 0.11197 0.11853 0.12230 0.12302 0.12430 0.12937 0.13315 0.13666 0.14766 0.15182 0.15251 0.16015 0.16602 0.16694 0.17336 0.17695 0.17792 0.18245 0.18440 0.18508 0.18677 0.19075 0.19142 0.19257 0.19415 0.19591 0.19738 0.20296 0.20626 0.21374 0.21407 0.22027 0.22137 0.22447 0.22861 0.23172 0.24075 0.24287 0.24969 0.25153 0.25312 0.26039 0.26407 0.26552 0.27753 0.27976 0.28541 0.29164 0.29609 0.29965 0.31250 0.32139 0.32507 0.32849 0.32969 0.33085 0.33102 0.33178 0.33236 0.33832 0.33912 0.34012 0.34035 0.34049 0.34133 0.34243 0.34379 0.34522 0.34726 0.34802 0.35323 0.35546 0.36305 0.36511 0.36586 0.37038 0.37784 0.38155 0.39024 0.41253 0.41589 0.41985 0.44832 0.45176 0.45263 0.46362 0.46421 0.46951 0.47267 0.47320 0.47713 0.48455 0.49773 0.52552 0.55271 0.58405 0.58828 0.68977 0.72242 0.77438 0.80686 0.86199</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 67.89 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00003172 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="341">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
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                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1815601 0.0381916 0.0353938</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2391.89549758</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   183 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  0 Test12= 7.31D-14 1.00D-09 XBig12= 4.07D+02 8.09D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  1 Test12= 7.31D-14 1.00D-09 XBig12= 1.08D+02 1.23D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  2 Test12= 7.31D-14 1.00D-09 XBig12= 1.20D+00 1.08D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  3 Test12= 7.31D-14 1.00D-09 XBig12= 6.24D-03 7.71D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  4 Test12= 7.31D-14 1.00D-09 XBig12= 1.43D-05 2.92D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">146 vectors produced by pass  5 Test12= 7.31D-14 1.00D-09 XBig12= 1.73D-08 8.07D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">46 vectors produced by pass  6 Test12= 7.31D-14 1.00D-09 XBig12= 2.02D-11 2.87D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 7.31D-14 1.00D-09 XBig12= 2.13D-14 1.30D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1095 with   183 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      443.67 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT54924.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-21T00:06:38.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="133">-19.08229 -19.07809 -14.45258 -14.40697 -14.38649 -14.37538 -14.36167 -14.32945 -10.31079 -10.30750 -10.29233 -10.28324 -10.27029 -10.26581 -10.26039 -10.25300 -10.25126 -10.24948 -10.23691 -10.23687 -10.23684 -10.23613 -10.23607 -10.23326 -10.22684 -10.22099 -10.21585 -10.21491 -10.20294 -10.19521 -10.19135 -7.97857 -7.94859 -5.94261 -5.93914 -5.93517 -5.91339 -5.91055 -5.90307 -1.11089 -1.06283 -1.05255 -1.03141 -1.01534 -0.98982 -0.98362 -0.94095 -0.92755 -0.91167 -0.88621 -0.87346 -0.84658 -0.83498 -0.80467 -0.80162 -0.78533 -0.77100 -0.75676 -0.74926 -0.71804 -0.69670 -0.69111 -0.67576 -0.66372 -0.65155 -0.63238 -0.62629 -0.61012 -0.59988 -0.59708 -0.58138 -0.56806 -0.56036 -0.54975 -0.53567 -0.53169 -0.53003 -0.51906 -0.50392 -0.50276 -0.50089 -0.48515 -0.48414 -0.48165 -0.47829 -0.47353 -0.46617 -0.46215 -0.46084 -0.45068 -0.44619 -0.44487 -0.43971 -0.43575 -0.43264 -0.42639 -0.42561 -0.42059 -0.41501 -0.41165 -0.40673 -0.40478 -0.40004 -0.39650 -0.39514 -0.39395 -0.38940 -0.38345 -0.37986 -0.37943 -0.37505 -0.36644 -0.34778 -0.34360 -0.33938 -0.33518 -0.32974 -0.31418 -0.30943 -0.30199 -0.29343 -0.29069 -0.28175 -0.28056 -0.27430 -0.26389 -0.25600 -0.24741 -0.23929 -0.23507 -0.22982 -0.22005 -0.21385</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="530">-0.08040 -0.06411 -0.04136 -0.02999 -0.00978 0.00900 0.01482 0.02353 0.03804 0.05854 0.07713 0.07843 0.08072 0.08945 0.09192 0.09303 0.10044 0.10456 0.10915 0.11546 0.11686 0.12172 0.12426 0.12602 0.13232 0.13919 0.14399 0.14645 0.15027 0.15303 0.15339 0.15813 0.16269 0.16298 0.16995 0.17149 0.17233 0.17721 0.18241 0.19025 0.19463 0.19539 0.20167 0.20362 0.20697 0.21024 0.21988 0.22941 0.23638 0.24465 0.24523 0.25080 0.25596 0.26729 0.26882 0.27861 0.28108 0.29109 0.29643 0.30277 0.31512 0.31831 0.32515 0.33373 0.33940 0.34539 0.35320 0.35726 0.35770 0.36731 0.37150 0.37888 0.38808 0.39345 0.40341 0.41644 0.42261 0.43512 0.44177 0.44446 0.45535 0.47363 0.47756 0.48245 0.49721 0.49894 0.50597 0.51055 0.51477 0.51761 0.52359 0.52612 0.52828 0.52866 0.53297 0.53772 0.53984 0.54340 0.54500 0.55046 0.55122 0.55460 0.56283 0.57307 0.57583 0.58222 0.58439 0.59015 0.59472 0.59612 0.60452 0.60916 0.61804 0.62203 0.62754 0.63739 0.63873 0.64412 0.65005 0.65309 0.66213 0.66455 0.66577 0.67443 0.67914 0.68259 0.68800 0.69409 0.69530 0.70181 0.70423 0.71087 0.71276 0.71903 0.72942 0.73360 0.75003 0.75513 0.75786 0.76138 0.76345 0.77316 0.77880 0.78575 0.79096 0.79655 0.80438 0.80565 0.80839 0.81276 0.81560 0.81915 0.82516 0.83012 0.83039 0.83277 0.83824 0.84136 0.84298 0.84810 0.84954 0.85997 0.86255 0.86447 0.86543 0.86989 0.87381 0.87876 0.88299 0.88859 0.89084 0.89568 0.90093 0.90591 0.91222 0.91765 0.92405 0.92604 0.92929 0.93227 0.93307 0.93714 0.94123 0.94364 0.95282 0.95473 0.95958 0.96638 0.97096 0.97721 0.99205 0.99927 1.00214 1.00610 1.00802 1.02041 1.02487 1.03211 1.03824 1.04293 1.05072 1.05223 1.05968 1.06314 1.06879 1.07974 1.08555 1.09160 1.09391 1.10659 1.11661 1.11907 1.14182 1.15219 1.15494 1.17086 1.17463 1.18018 1.20308 1.20616 1.20872 1.21036 1.21901 1.24376 1.24783 1.25702 1.26569 1.27977 1.28926 1.30380 1.31156 1.31806 1.32626 1.33141 1.34000 1.34427 1.35176 1.36697 1.37141 1.38021 1.38341 1.39137 1.39404 1.40705 1.41283 1.42527 1.43605 1.44274 1.45868 1.47186 1.48198 1.49756 1.50909 1.51524 1.52463 1.53013 1.53353 1.55051 1.55898 1.56871 1.57097 1.57763 1.59401 1.60088 1.60599 1.61727 1.62262 1.62796 1.63870 1.65046 1.65468 1.66197 1.66449 1.67999 1.68651 1.69006 1.69566 1.71483 1.71807 1.72631 1.72835 1.73269 1.73408 1.75098 1.75477 1.76557 1.77167 1.78235 1.79114 1.79659 1.80673 1.81069 1.81300 1.81948 1.82956 1.83567 1.83920 1.84231 1.85669 1.85966 1.86052 1.88113 1.88558 1.88870 1.89233 1.90360 1.90618 1.91031 1.91853 1.91978 1.92393 1.92978 1.93301 1.94368 1.94589 1.95178 1.95488 1.95845 1.96876 1.96977 1.97356 1.98491 1.98872 1.99627 2.00779 2.01251 2.01783 2.02173 2.03624 2.03813 2.04415 2.05240 2.05454 2.06062 2.06710 2.07349 2.07971 2.08417 2.09290 2.09603 2.10158 2.10668 2.11472 2.13032 2.13780 2.13972 2.14962 2.15145 2.16037 2.16509 2.17138 2.17635 2.18406 2.19063 2.19734 2.20287 2.21129 2.21378 2.21953 2.23290 2.24537 2.24764 2.26179 2.26676 2.27215 2.28038 2.28983 2.29679 2.30892 2.31872 2.32946 2.33395 2.33818 2.34298 2.35361 2.36667 2.37979 2.38461 2.38710 2.39103 2.39875 2.40066 2.40887 2.42496 2.43232 2.43610 2.43720 2.44703 2.45765 2.46530 2.47021 2.48213 2.48530 2.49588 2.50227 2.50487 2.51127 2.51643 2.52582 2.53186 2.53288 2.54738 2.55077 2.55467 2.55725 2.56241 2.57071 2.57393 2.58338 2.58972 2.59263 2.59793 2.61800 2.62450 2.64329 2.64706 2.65286 2.65962 2.66352 2.67190 2.67553 2.69032 2.69200 2.70161 2.71408 2.72378 2.72992 2.73359 2.74221 2.74530 2.75548 2.75705 2.77086 2.78034 2.78363 2.80349 2.81329 2.82357 2.82842 2.84006 2.84039 2.84493 2.86146 2.86647 2.87854 2.88555 2.89783 2.89889 2.91248 2.92970 2.93319 2.93599 2.94330 2.97183 2.97868 2.98499 2.99908 3.02012 3.02403 3.05412 3.06212 3.08309 3.09460 3.11784 3.17622 3.19652 3.21488 3.21794 3.22305 3.23415 3.25783 3.27257 3.28243 3.29189 3.30184 3.30581 3.31609 3.32879 3.33419 3.36010 3.39255 3.40232 3.42452 3.44242 3.44465 3.45450 3.45786 3.46133 3.47950 3.49490 3.50064 3.52964 3.54716 3.79361 3.89007 3.91145 3.94602 3.95994 4.01235 4.02483 4.04450 4.07574 4.09671 4.12250 4.14714 4.15858 4.17274 4.18748 4.21213 4.23535 4.28713 4.33105 4.34091 4.36031 4.39110 4.39895 4.42122 4.44340 4.45375 4.49537 4.51097 4.57108 4.59768 4.61728 4.65753 4.66601 4.66971 4.70142 4.81528 4.95136</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">0.085535 0.221826 -0.501594 -0.614156 -0.612598 -0.558432 -0.370396 -0.487992 -0.489326 -0.523845 -0.250610 -0.497295 -0.629966 -0.065962 -0.056744 0.585845 0.039271 0.224338 -0.405004 -0.144111 0.355319 -0.263545 0.057280 -0.201700 -0.244907 -0.198365 0.500198 0.175742 -0.045158 0.594406 -0.137721 0.216155 0.280244 -0.314078 0.284811 -0.070507 0.171685 0.175316 0.175432 0.159695 0.158167 0.177754 0.301412 0.161843 0.159364 0.123473 0.120475 0.146059 0.135524 0.116277 0.117319 0.194839 0.149480 0.154178 0.160743 0.128880 0.130262 0.137699 0.306126 0.301043</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.085535 0.221826 -0.501594 -0.614156 -0.612598 -0.558432 -0.370396 -0.487992 -0.489326 -0.222434 -0.250610 -0.497295 -0.022797 0.105723 0.118571 0.585845 0.039271 0.224338 -0.069877 0.191811 0.355319 0.057662 0.057280 0.042248 0.036677 0.035232 0.500198 0.370581 0.104321 0.594406 0.016456 0.216155 0.280244 -0.153335 0.284811 0.326334</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">505.122 29.757 377.034 37.854 12.140 448.849</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">542.223 44.098 443.235 34.643 11.637 567.172</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-3.3621 -0.0016 -0.0013 -0.0001 2.5602 7.3963 9.3236 11.1677 18.8206</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
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