<?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-ART</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Oct-2021</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">25</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">25</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)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="0.5136" y3="-1.7288" z3="0.1178"/>
                  <atom elementType="S" id="a2" x3="3.5030" y3="0.8120" z3="-1.4702"/>
                  <atom elementType="O" id="a3" x3="0.1411" y3="-2.9589" z3="-0.6244"/>
                  <atom elementType="O" id="a4" x3="0.8949" y3="-1.9289" z3="1.5406"/>
                  <atom elementType="N" id="a5" x3="1.6632" y3="-1.0153" z3="-0.7834"/>
                  <atom elementType="N" id="a6" x3="-4.3320" y3="1.7992" z3="0.0027"/>
                  <atom elementType="N" id="a7" x3="2.0026" y3="0.9091" z3="0.6700"/>
                  <atom elementType="C" id="a8" x3="-0.9513" y3="-0.6919" z3="0.1161"/>
                  <atom elementType="C" id="a9" x3="-1.8406" y3="-0.7591" z3="-0.9629"/>
                  <atom elementType="C" id="a10" x3="-1.2048" y3="0.1964" z3="1.1657"/>
                  <atom elementType="C" id="a11" x3="-3.2372" y3="0.9496" z3="0.0590"/>
                  <atom elementType="C" id="a12" x3="-2.9699" y3="0.0494" z3="-0.9932"/>
                  <atom elementType="C" id="a13" x3="-2.3357" y3="1.0050" z3="1.1408"/>
                  <atom elementType="C" id="a14" x3="2.2234" y3="0.1441" z3="-0.3820"/>
                  <atom elementType="C" id="a15" x3="3.6801" y3="2.1702" z3="-0.3771"/>
                  <atom elementType="C" id="a16" x3="2.8132" y3="2.0266" z3="0.6602"/>
                  <atom elementType="H" id="a17" x3="-4.6557" y3="2.1601" z3="0.8901"/>
                  <atom elementType="H" id="a18" x3="-5.0956" y3="1.4954" z3="-0.5866"/>
                  <atom elementType="H" id="a19" x3="-1.6543" y3="-1.4602" z3="-1.7694"/>
                  <atom elementType="H" id="a20" x3="-0.5153" y3="0.2477" z3="1.9990"/>
                  <atom elementType="H" id="a21" x3="-3.6592" y3="-0.0131" z3="-1.8308"/>
                  <atom elementType="H" id="a22" x3="-2.5302" y3="1.6883" z3="1.9632"/>
                  <atom elementType="H" id="a23" x3="4.3919" y3="2.9615" z3="-0.5618"/>
                  <atom elementType="H" id="a24" x3="2.7266" y3="2.7369" z3="1.4767"/>
                  <atom elementType="H" id="a25" x3="2.06068" y3="-1.31601" z3="-1.66185"/>
               </atomArray>
               <bondArray/>
               <formula concise="C9H9N3O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.24519999999984</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=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5136,-1.7288,.1178;3.503,.812,-1.4702;.1411,-2.9589,-.6244;.8949,-1.9289,1.5406;1.6632,-1.0153,-.7834;-4.332,1.7992,.0027;2.0026,.9091,.67;-.9513,-.6919,.1161;-1.8406,-.7591,-.9629;-1.2048,.1964,1.1657;-3.2372,.9496,.059;-2.9699,.0494,-.9932;-2.3357,1.005,1.1408;2.2234,.1441,-.382;3.6801,2.1702,-.3771;2.8132,2.0266,.6602;-4.6557,2.1601,.8901;-5.0956,1.4954,-.5866;-1.6543,-1.4602,-1.7694;-.5153,.2477,1.999;-3.6592,-.0131,-1.8308;-2.5302,1.6883,1.9632;4.3919,2.9615,-.5618;2.7266,2.7369,1.4767;2.0607,-1.316,-1.6619;</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="1">Output=mol.log</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=64Gb</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 4 5 8 14 15 14 25 11 17 18 14 16 9 10 12 19 13 20 12 13 21 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4842 1.4865 1.6257 1.7947 1.8077 1.7524 1.3488 1.01 1.3869 1.0112 1.0113 1.3193 1.3806 1.3999 1.3982 1.3892 1.0848 1.3905 1.0828 1.4103 1.4093 1.0866 1.0868 1.3595 1.0802 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">3 3 3 4 4 5 14 1 1 14 11 11 17 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">4 5 8 5 8 8 15 14 25 25 17 18 18 16 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 7 7 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">115.5595 105.309 105.8733 114.0967 106.7405 108.8503 88.9915 120.3983 129.0336 110.5682 115.8297 115.8283 112.1417 111.4335 119.4406 120.9519 119.5993 120.3509 119.6694 119.9699 120.2298 119.4956 120.2743 120.6863 120.7992 118.4612 120.6163 119.9362 119.4467 120.7413 119.8443 119.4144 115.624 112.5963 131.7757 109.2468 121.8486 128.9043 117.7317 118.516 123.7521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 3 4 4 8 8 3 3 4 4 5 5 15 15 14 14 1 1 25 25 17 17 18 18 16 16 14 14 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 6 6 13 13 6 6 12 12 2 2 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">5 5 5 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">14 25 14 25 14 25 9 10 9 10 9 10 5 7 16 23 2 7 2 7 12 13 12 13 2 5 15 24 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 7 24 7 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-179.9962 0.0037 -52.2292 127.7708 66.8562 -113.1439 -30.8526 150.1936 -154.4898 26.5564 81.9233 -97.0305 179.3757 0.0165 -0.0785 179.739 179.2076 -1.5857 -0.7923 178.4143 158.6391 -24.0563 24.2519 -158.4434 0.0504 -179.1748 -0.1209 -179.959 -179.0381 2.1004 -0.07 -178.9315 179.1806 -0.9879 0.2284 -179.94 0.0715 -179.5865 178.9295 -0.7285 -0.39 179.581 179.7798 -0.2492 177.142 -3.1984 -0.2245 179.4351 -176.9796 3.0494 0.3839 -179.5872 0.1307 179.9597 -179.67 0.159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">25</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">F</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 34 out of a maximum of 133</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="69">0.00216 0.00351 0.00435 0.00675 0.00955 0.01485 0.01865 0.01963 0.01991 0.02008 0.02075 0.02094 0.02143 0.02159 0.02172 0.02268 0.02291 0.02440 0.03739 0.04579 0.09733 0.10868 0.12012 0.14522 0.15501 0.15884 0.15970 0.15998 0.16002 0.16006 0.16037 0.16255 0.18765 0.20073 0.21407 0.21918 0.22106 0.23052 0.23348 0.23754 0.24265 0.24914 0.25098 0.25716 0.27020 0.29423 0.29683 0.35188 0.35212 0.35312 0.35477 0.35702 0.35987 0.39660 0.41677 0.42105 0.44778 0.45412 0.45770 0.45989 0.46328 0.46538 0.47731 0.48148 0.51542 0.52590 0.57158 0.79060 0.82243</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.11029456e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">2.77600 2.76641 3.24703 3.33512 3.34117 3.30092 2.62334 1.91741 2.59090 1.90787 1.90796 2.45743 2.61397 2.65120 2.64881 2.61624 2.04914 2.61810 2.04619 2.67349 2.67172 2.05166 2.05185 2.56796 2.04082 2.04725 2.10082 1.77174 1.90832 1.87325 1.90793 1.88791 1.53742 2.16926 1.93656 2.05023 2.05919 2.05922 1.99468 1.92577 2.08227 2.09828 2.10263 2.09012 2.09748 2.09544 2.08899 2.09306 2.10113 2.10480 2.10710 2.07067 2.10635 2.09150 2.08533 2.10759 2.09042 2.08518 2.09256 2.00991 2.18040 1.91670 2.10935 2.25712 2.03496 2.07482 2.17340 2.99185 0.38770 -1.07199 2.60704 0.98481 -1.61934 -0.43176 2.71354 -2.76510 0.38020 1.48362 -1.65426 -3.11441 0.00176 -0.00353 3.13355 -2.85275 0.31691 -0.28020 2.88946 2.84962 -0.32992 0.33509 -2.84445 0.00055 3.11526 -0.00356 3.14089 3.14093 0.01751 -0.00438 -3.12780 -3.13972 -0.00368 0.00562 -3.14153 0.00360 -3.13245 3.12704 -0.00901 -0.00609 3.13314 3.14109 -0.00287 3.10043 -0.04669 -0.00399 3.13207 -3.09912 0.04483 0.00526 -3.13398 0.00484 -3.13979 -3.13175 0.00681</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">2.77600 2.76641 3.24704 3.33512 3.34117 3.30092 2.62334 1.91741 2.59090 1.90787 1.90796 2.45743 2.61397 2.65120 2.64881 2.61624 2.04914 2.61810 2.04619 2.67349 2.67172 2.05166 2.05185 2.56796 2.04082 2.04725 2.10082 1.77174 1.90832 1.87325 1.90793 1.88791 1.53742 2.16926 1.93656 2.05023 2.05919 2.05922 1.99468 1.92577 2.08227 2.09828 2.10263 2.09012 2.09748 2.09544 2.08898 2.09306 2.10113 2.10480 2.10710 2.07067 2.10635 2.09150 2.08533 2.10759 2.09042 2.08518 2.09256 2.00991 2.18040 1.91670 2.10935 2.25712 2.03496 2.07482 2.17340 2.99185 0.38771 -1.07199 2.60705 0.98481 -1.61933 -0.43176 2.71354 -2.76510 0.38020 1.48363 -1.65426 -3.11441 0.00176 -0.00353 3.13354 -2.85274 0.31693 -0.28019 2.88947 2.84962 -0.32992 0.33509 -2.84446 0.00055 3.11526 -0.00357 3.14089 3.14093 0.01751 -0.00438 -3.12780 -3.13972 -0.00369 0.00562 -3.14153 0.00360 -3.13245 3.12704 -0.00901 -0.00609 3.13314 3.14109 -0.00287 3.10043 -0.04669 -0.00399 3.13207 -3.09912 0.04483 0.00525 -3.13398 0.00484 -3.13979 -3.13174 0.00681</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000001 0.000000 0.000042 0.000010</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.577410e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 4 5 8 14 15 14 25 11 17 18 14 16 9 10 12 19 13 20 12 13 21 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.469 1.4639 1.7183 1.7649 1.7681 1.7468 1.3882 1.0146 1.371 1.0096 1.0096 1.3004 1.3833 1.403 1.4017 1.3845 1.0844 1.3854 1.0828 1.4147 1.4138 1.0857 1.0858 1.3589 1.08 1.0834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">3 3 3 4 4 5 14 1 1 14 11 11 17 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">4 5 8 5 8 8 15 14 25 25 17 18 18 16 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 7 7 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">120.3682 101.5133 109.3386 107.3293 109.3164 108.1693 88.0876 124.2896 110.9568 117.4696 117.9827 117.9849 114.2867 110.3387 119.3051 120.2228 120.4718 119.7553 120.1768 120.0597 119.6901 119.9236 120.3856 120.5963 120.7281 118.6408 120.685 119.8339 119.4804 120.7559 119.7721 119.4719 119.895 115.1596 124.9277 109.819 120.8568 129.3236 116.5945 118.8784 124.5269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">3 3 4 4 8 8 3 3 4 4 5 5 15 15 14 14 1 1 25 25 17 17 18 18 16 16 14 14 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 6 6 13 13 6 6 12 12 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">5 5 5 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">14 25 14 25 14 25 9 10 9 10 9 10 5 7 16 23 2 7 2 7 12 13 12 13 2 5 15 24 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 7 24 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">171.4205 22.2134 -61.4207 149.3723 56.4256 -92.7814 -24.7382 155.4742 -158.4285 21.7838 85.0054 -94.7823 -178.4425 0.1009 -0.2025 179.5391 -163.4506 18.1575 -16.0541 165.554 163.271 -18.9032 19.199 -162.9752 0.0313 178.491 -0.2039 179.9596 179.9618 1.0031 -0.2511 -179.2097 -179.8927 -0.2111 0.3222 -179.9963 0.2061 -179.476 179.166 -0.5161 -0.3489 179.5156 179.971 -0.1645 177.6416 -2.6752 -0.2289 179.4543 -177.5665 2.5686 0.3011 -179.5638 0.2773 -179.8965 -179.436</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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="0.5136" y3="-1.7288" z3="0.1178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.5030" y3="0.8120" z3="-1.4702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.1411" y3="-2.9589" z3="-0.6244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.8949" y3="-1.9289" z3="1.5406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.6632" y3="-1.0153" z3="-0.7834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.3320" y3="1.7992" z3="0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.0026" y3="0.9091" z3="0.6700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.9513" y3="-0.6919" z3="0.1161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.8406" y3="-0.7591" z3="-0.9629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.2048" y3="0.1964" z3="1.1657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.2372" y3="0.9496" z3="0.0590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.9699" y3="0.0494" z3="-0.9932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.3357" y3="1.0050" z3="1.1408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.2234" y3="0.1441" z3="-0.3820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.6801" y3="2.1702" z3="-0.3771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.8132" y3="2.0266" z3="0.6602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.6557" y3="2.1601" z3="0.8901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.0956" y3="1.4954" z3="-0.5866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.6543" y3="-1.4602" z3="-1.7694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.5153" y3="0.2477" z3="1.9990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.6592" y3="-0.0131" z3="-1.8308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.5302" y3="1.6883" z3="1.9632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.3919" y3="2.9615" z3="-0.5618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.7266" y3="2.7369" z3="1.4767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="2.06068" y3="-1.31601" z3="-1.66185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5136,-1.7288,.1178;3.503,.812,-1.4702;.1411,-2.9589,-.6244;.8949,-1.9289,1.5406;1.6632,-1.0153,-.7834;-4.332,1.7992,.0027;2.0026,.9091,.67;-.9513,-.6919,.1161;-1.8406,-.7591,-.9629;-1.2048,.1964,1.1657;-3.2372,.9496,.059;-2.9699,.0494,-.9932;-2.3357,1.005,1.1408;2.2234,.1441,-.382;3.6801,2.1702,-.3771;2.8132,2.0266,.6602;-4.6557,2.1601,.8901;-5.0956,1.4954,-.5866;-1.6543,-1.4602,-1.7694;-.5153,.2477,1.999;-3.6592,-.0131,-1.8308;-2.5302,1.6883,1.9632;4.3919,2.9615,-.5618;2.7266,2.7369,1.4767;2.0607,-1.316,-1.6619;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.232484 0.000000 1.484171 5.122249 0.000000 1.486536 4.835249 2.513233 0.000000 1.625676 2.682458 2.473793 2.612647 0.000000 5.994987 8.033133 6.560594 6.601844 6.669467 0.000000 3.079052 2.615547 4.483534 3.168468 2.435340 6.431541 0.000000 1.794741 4.961739 2.623160 2.639664 2.783756 4.200901 3.405221 0.000000 2.765952 5.592832 2.980073 3.888304 3.517737 3.699237 4.496603 1.399861 0.000000 2.785209 5.430498 3.869344 3.011011 3.673232 3.701475 3.322811 1.398213 2.418297 0.000000 4.609315 6.912864 5.211172 5.249300 5.346437 1.386931 5.275459 2.814804 2.431959 2.433669 0.000000 4.065844 6.535099 4.343294 5.026976 4.758489 2.430830 5.313292 2.419673 1.389212 2.792496 1.410296 0.000000 4.079056 6.398827 4.996296 4.382281 4.875998 2.431304 4.364825 2.417859 2.789754 1.390464 1.409277 2.422671 0.000000 2.584757 1.807663 3.744775 3.123881 1.348760 6.772047 1.319349 3.320500 4.203488 3.761737 5.537279 5.230000 4.883181 0.000000 5.047162 1.752410 6.236453 5.313900 3.792147 8.029672 2.345378 5.466693 6.277108 5.489842 7.037690 7.007130 6.312809 2.495412 0.000000 4.436822 2.547485 5.800476 4.483409 3.558038 7.178990 1.380570 4.675227 5.661487 4.444039 6.174845 6.331453 5.271225 2.231110 1.359459 0.000000 6.514726 8.599580 7.176849 6.924755 7.267205 1.011192 6.778378 4.738730 4.458713 3.980048 2.041612 3.292992 2.603749 7.280420 8.431575 7.473630 0.000000 6.508054 8.670854 6.874972 7.220589 7.212747 1.011264 7.232374 4.738490 3.977361 4.460525 2.041653 2.602852 3.292636 7.445511 8.804099 8.024076 1.678088 0.000000 2.886773 5.643594 2.603956 4.204069 3.489404 4.575380 4.993713 2.153974 1.084754 3.400174 3.414053 2.147599 3.874375 4.419866 6.601070 6.165978 5.402584 4.687977 0.000000 2.916179 5.338588 4.194684 2.633701 3.752703 4.578162 2.922929 2.149013 3.397487 1.082788 3.415407 3.875261 2.150318 3.630478 5.190688 4.004470 4.693596 5.405667 4.291280 0.000000 4.914563 7.218582 4.957360 5.981342 5.516284 2.664360 6.257830 3.403515 2.148737 3.879044 2.162457 1.086561 3.408605 6.060422 7.793931 7.228929 3.622031 2.426283 2.473357 4.961803 0.000000 4.934247 6.996831 5.952141 4.999404 5.695425 2.665022 4.777635 3.401478 3.876516 2.149060 2.161366 3.408758 1.086771 5.520981 6.654101 5.510370 2.427321 3.622150 4.961104 2.477182 4.308577 0.000000 6.123886 2.497135 7.288646 6.369074 4.828027 8.819072 3.382075 6.508200 7.269649 6.477120 7.914310 7.928590 7.210225 3.559840 1.080245 2.204454 9.198333 9.600142 7.587243 6.164659 8.676337 7.477442 0.000000 5.165893 3.604477 6.598604 5.012873 4.507536 7.271574 2.125040 5.209112 6.247638 4.691137 6.385235 6.765588 5.360894 3.229642 2.160298 1.085679 7.427998 8.184457 6.880777 4.120538 7.699383 5.382396 2.641808 0.000000 2.393952 2.577876 2.731333 3.462710 1.009996 7.303535 3.223664 3.552836 4.002333 4.576656 6.013472 5.255299 5.707021 1.948439 4.052994 4.138991 7.981576 7.763539 3.719332 4.741591 5.868828 6.575944 4.994175 5.169142 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6699807 0.2897822 0.2402661</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.35069 -14.34794 -10.31098 -10.24796 -10.22847 -10.22376 -10.22280 -10.21227 -10.21056 -10.19830 -10.19737 -8.15976 -7.98304 -6.12573 -6.12374 -6.12225 -5.94718 -5.94368 -5.93953 -1.12248 -1.01063 -1.00068 -0.94466 -0.92952 -0.85863 -0.80526 -0.77038 -0.76035 -0.74443 -0.69523 -0.63130 -0.62858 -0.62519 -0.57676 -0.55735 -0.53127 -0.52028 -0.51635 -0.50248 -0.47366 -0.46085 -0.45420 -0.44487 -0.43696 -0.43104 -0.42329 -0.40971 -0.39652 -0.36969 -0.36287 -0.35645 -0.35507 -0.33334 -0.32327 -0.31151 -0.30536 -0.29123 -0.28780 -0.26498 -0.23376 -0.22060</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.03275 -0.02502 -0.01409 -0.01094 0.03417 0.04465 0.06535 0.08320 0.10064 0.10979 0.11677 0.12415 0.12861 0.13125 0.13783 0.16950 0.17002 0.17126 0.18642 0.19997 0.20882 0.23655 0.24510 0.28202 0.29552 0.30856 0.31306 0.32126 0.33540 0.34135 0.35329 0.35892 0.36669 0.38088 0.39581 0.44097 0.45491 0.46480 0.49992 0.51589 0.52588 0.52814 0.54110 0.55150 0.55446 0.56372 0.57755 0.58205 0.58641 0.59095 0.59739 0.61394 0.61980 0.63147 0.63764 0.65269 0.68905 0.70774 0.72179 0.74218 0.74307 0.75661 0.76838 0.77352 0.77485 0.78684 0.79569 0.80048 0.81430 0.82326 0.82721 0.83751 0.84348 0.85122 0.85269 0.86776 0.87603 0.87902 0.88945 0.90863 0.91312 0.92956 0.94933 0.95588 0.97195 0.98280 0.98670 0.99832 1.00726 1.02474 1.03011 1.04066 1.05263 1.06725 1.10017 1.10667 1.13338 1.14817 1.15408 1.17304 1.17846 1.21234 1.23456 1.25253 1.27566 1.29235 1.29984 1.32048 1.33392 1.36809 1.37456 1.38107 1.39176 1.39387 1.40684 1.43646 1.44433 1.48905 1.51452 1.57902 1.60359 1.62727 1.67477 1.68528 1.72025 1.73825 1.74224 1.74555 1.75684 1.79217 1.80587 1.81137 1.83467 1.83677 1.84676 1.85005 1.88704 1.89896 1.90769 1.92577 1.93830 1.94354 1.95740 1.96399 1.99315 2.02937 2.04641 2.06378 2.06934 2.07625 2.10222 2.10798 2.11362 2.13552 2.14368 2.16907 2.18075 2.21137 2.23409 2.26472 2.28223 2.31660 2.32683 2.33042 2.34087 2.35794 2.39085 2.39860 2.40222 2.42579 2.45867 2.45942 2.46959 2.47321 2.48630 2.49974 2.50576 2.51609 2.55191 2.56935 2.58451 2.59335 2.59733 2.64680 2.66449 2.66805 2.68703 2.69252 2.73127 2.75097 2.75651 2.79027 2.84630 2.85043 2.91128 2.97851 2.98943 3.02393 3.05499 3.13502 3.18133 3.24449 3.24555 3.26037 3.27880 3.35043 3.35360 3.49842 3.54519 3.59850 3.76607 3.81844 3.93037 3.96169 4.03697 4.04733 4.09507 4.12029 4.14934 4.16584 4.19343 4.25219 4.38671 4.41959 4.42720 4.50672 4.79156</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1216 6.6242 -3.3775</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0643</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.7902 -115.0606 -101.4462</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5782 -8.3105 10.2179</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.9755 -20.2950 -6.6805 -0.5782 -8.3105 10.2179</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-198.8787 61.8333 20.3974 -9.4019 68.1989 -8.8765 -40.1474 7.4158 17.3516 -4.1169</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3109.1878 -1559.6636 -624.6317 -170.8132 122.9468 11.4428 9.9564 153.3963 34.0834 -740.2410 -707.0084 -340.4458 48.8396 9.0038 -39.5246</array>
                  </list>
               </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="0.469252" y3="-1.773258" z3="0.135392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.509688" y3="0.862049" z3="-1.477283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.183879" y3="-2.993887" z3="-0.646103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.953595" y3="-1.9065" z3="1.521164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.641384" y3="-1.016509" z3="-0.769164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.288121" y3="1.81755" z3="-0.002603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.982013" y3="0.895462" z3="0.642868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.95714" y3="-0.70669" z3="0.120749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.838851" y3="-0.770907" z3="-0.965546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.188114" y3="0.189231" z3="1.170403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.208636" y3="0.957262" z3="0.057201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.954999" y3="0.04998" z3="-0.994958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.306781" y3="1.008468" z3="1.141423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.243652" y3="0.179457" z3="-0.408378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.638166" y3="2.198341" z3="-0.362177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.766343" y3="2.028458" z3="0.665956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.605846" y3="2.193958" z3="0.88074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.054754" y3="1.527992" z3="-0.595434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.662542" y3="-1.477117" z3="-1.769788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.498263" y3="0.234757" z3="2.004233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.644597" y3="-0.007977" z3="-1.831635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.49158" y3="1.696413" z3="1.961102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.336726" y3="3.003644" z3="-0.532514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.653291" y3="2.720852" z3="1.491931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.954715" y3="-1.431736" z3="-1.639329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4693,-1.7733,.1354;3.5097,.862,-1.4773;.1839,-2.9939,-.6461;.9536,-1.9065,1.5212;1.6414,-1.0165,-.7692;-4.2881,1.8175,-.0026;1.982,.8955,.6429;-.9571,-.7067,.1207;-1.8389,-.7709,-.9655;-1.1881,.1892,1.1704;-3.2086,.9573,.0572;-2.955,.05,-.995;-2.3068,1.0085,1.1414;2.2437,.1795,-.4084;3.6382,2.1983,-.3622;2.7663,2.0285,.666;-4.6058,2.194,.8807;-5.0548,1.528,-.5954;-1.6625,-1.4771,-1.7698;-.4983,.2348,2.0042;-3.6446,-.008,-1.8316;-2.4916,1.6964,1.9611;4.3367,3.0036,-.5325;2.6533,2.7209,1.4919;1.9547,-1.4317,-1.6393;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.334722 0.000000 1.477196 5.159468 0.000000 1.474011 4.815513 2.543997 0.000000 1.662763 2.742440 2.459570 2.551616 0.000000 5.962008 7.993340 6.600212 6.608026 6.616535 0.000000 3.109348 2.613417 4.474569 3.111276 2.401145 6.370358 0.000000 1.781117 4.996719 2.668569 2.655488 2.764102 4.181200 3.387937 0.000000 2.746654 5.615629 3.022436 3.907820 3.494412 3.691381 4.467973 1.400562 0.000000 2.769381 5.434360 3.913349 3.016959 3.636177 3.692886 3.290404 1.399212 2.430555 0.000000 4.581344 6.891994 5.255033 5.260084 5.301070 1.381651 5.223951 2.800358 2.430821 2.431378 0.000000 4.040715 6.533320 4.386271 5.043391 4.723887 2.426167 5.269858 2.410143 1.385823 2.798224 1.412279 0.000000 4.056656 6.380468 5.041575 4.389908 4.831033 2.426750 4.319153 2.409371 2.797222 1.386868 1.411205 2.429611 0.000000 2.693933 1.792021 3.790685 3.120673 1.386805 6.746263 1.298551 3.363079 4.228529 3.777520 5.527132 5.233240 4.878071 0.000000 5.105212 1.745177 6.242752 5.253914 3.806316 7.943571 2.334620 5.457953 6.259249 5.447779 6.971001 6.963166 6.246519 2.454119 0.000000 4.473384 2.550793 5.797807 4.416031 3.549215 7.089212 1.378182 4.652162 5.630813 4.390325 6.100690 6.277481 5.196444 2.201410 1.358673 0.000000 6.484672 8.555475 7.224019 6.937672 7.215065 1.011399 6.718822 4.722753 4.455946 3.972874 2.039566 3.292443 2.599816 7.255044 8.337181 7.377174 0.000000 6.476650 8.635439 6.920493 7.237125 7.165398 1.011443 7.172836 4.721986 3.970384 4.456609 2.039563 2.598675 3.292101 7.424302 8.721847 7.937955 1.680511 0.000000 2.874362 5.684120 2.640555 4.225981 3.482719 4.568527 4.973210 2.159926 1.084722 3.412700 3.413868 2.145420 3.881794 4.456010 6.602110 6.151173 5.400475 4.681547 0.000000 2.908741 5.345851 4.232462 2.631773 3.719608 4.571175 2.905446 2.155087 3.410003 1.083161 3.414537 3.881344 2.147977 3.652649 5.154183 3.958031 4.687530 5.402992 4.304566 0.000000 4.889700 7.215699 4.997837 5.999086 5.485214 2.663086 6.212738 3.394470 2.143104 3.883997 2.165514 1.085787 3.414965 6.060715 7.750212 7.175318 3.623464 2.424032 2.467943 4.967113 0.000000 4.913080 6.966626 5.996208 5.004374 5.647627 2.664277 4.732050 3.393568 3.883168 2.143788 2.164568 3.415229 1.085953 5.507995 6.574446 5.425257 2.425872 3.624100 4.967709 2.472167 4.315003 0.000000 6.182414 2.482541 7.295850 6.306559 4.845876 8.722134 3.372036 6.497565 7.250690 6.429985 7.840149 7.880814 7.135753 3.517443 1.079590 2.203048 9.089691 9.506913 7.589419 6.122005 8.628969 7.385983 0.000000 5.177571 3.606216 6.582357 4.929727 4.483791 7.157708 2.122162 5.163661 6.197653 4.611819 6.287359 6.691120 5.259033 3.199635 2.163495 1.083709 7.303851 8.074277 6.847493 4.046655 7.626008 5.266810 2.648075 0.000000 2.339417 2.775906 2.561772 3.349084 1.013793 7.225630 3.259604 3.478860 3.909197 4.516581 5.936811 5.168751 5.643361 2.048089 4.200308 4.236275 7.908057 7.679997 3.619893 4.697855 5.780689 6.520580 5.154766 5.247551 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6588527 0.2929665 0.2409235</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="0.445514" y3="-1.754958" z3="0.159773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.540082" y3="0.858678" z3="-1.502977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.173391" y3="-2.951041" z3="-0.64989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.906262" y3="-1.892524" z3="1.543582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.648016" y3="-0.978362" z3="-0.743523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.321243" y3="1.787971" z3="0.001881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.044346" y3="0.9335" z3="0.624267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.975032" y3="-0.704629" z3="0.133507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.833576" y3="-0.754528" z3="-0.973403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.240627" y3="0.151261" z3="1.208481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.239025" y3="0.936795" z3="0.063703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.95376" y3="0.059893" z3="-1.007176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.363657" y3="0.963428" z3="1.171927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.291365" y3="0.214421" z3="-0.423333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.71338" y3="2.197417" z3="-0.395463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.849089" y3="2.058228" z3="0.643116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.659781" y3="2.155367" z3="0.881155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.068668" y3="1.525733" z3="-0.62693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.630728" y3="-1.434373" z3="-1.793627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.570532" y3="0.177947" z3="2.058345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.622689" y3="0.022452" z3="-1.861409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.574086" y3="1.627806" z3="2.004397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.429592" y3="2.983513" z3="-0.583402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.757802" y3="2.757234" z3="1.465717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.887044" y3="-1.461941" z3="-1.600469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4455,-1.755,.1598;3.5401,.8587,-1.503;.1734,-2.951,-.6499;.9063,-1.8925,1.5436;1.648,-.9784,-.7435;-4.3212,1.788,.0019;2.0443,.9335,.6243;-.975,-.7046,.1335;-1.8336,-.7545,-.9734;-1.2406,.1513,1.2085;-3.239,.9368,.0637;-2.9538,.0599,-1.0072;-2.3637,.9634,1.1719;2.2914,.2144,-.4233;3.7134,2.1974,-.3955;2.8491,2.0582,.6431;-4.6598,2.1554,.8812;-5.0687,1.5257,-.6269;-1.6307,-1.4344,-1.7936;-.5705,.1779,2.0583;-3.6227,.0225,-1.8614;-2.5741,1.6278,2.0044;4.4296,2.9835,-.5834;2.7578,2.7572,1.4657;1.887,-1.4619,-1.6005;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.378605 0.000000 1.469768 5.155223 0.000000 1.464971 4.877258 2.543399 0.000000 1.692648 2.744339 2.464701 2.572303 0.000000 5.941317 8.057829 6.563899 6.576450 6.621199 0.000000 3.162250 2.601536 4.495954 3.182261 2.383934 6.452768 0.000000 1.766871 5.050571 2.641770 2.634136 2.779297 4.174627 3.470008 0.000000 2.734812 5.635519 2.992865 3.890625 3.496345 3.688356 4.521091 1.401726 0.000000 2.752550 5.541445 3.882945 2.983032 3.664782 3.691192 3.426989 1.399520 2.435705 0.000000 4.564054 6.958224 5.221979 5.232446 5.310613 1.378230 5.313027 2.797286 2.431348 2.433347 0.000000 4.026229 6.561544 4.355737 5.021760 4.724810 2.423728 5.329715 2.408530 1.385364 2.802197 1.413194 0.000000 4.038009 6.482300 5.007863 4.357402 4.851084 2.425082 4.441995 2.406036 2.799071 1.386415 1.412495 2.431685 0.000000 2.761455 1.772003 3.815402 3.197887 1.392534 6.810539 1.294433 3.438615 4.272771 3.891243 5.598593 5.279781 4.977458 0.000000 5.158343 1.746093 6.253229 5.326107 3.804266 8.054855 2.328735 5.539213 6.310048 5.594780 7.080673 7.028083 6.396078 2.440323 0.000000 4.533341 2.553842 5.824431 4.493757 3.547706 7.204018 1.383105 4.745206 5.696673 4.547740 6.217593 6.355302 5.352658 2.201816 1.358315 0.000000 6.471095 8.637317 7.195766 6.914121 7.228288 1.011292 6.819405 4.723974 4.460304 3.976707 2.042472 3.296561 2.603355 7.333989 8.470026 7.513270 0.000000 6.464367 8.678882 6.893562 7.217714 7.169235 1.011344 7.246462 4.723413 3.973091 4.462264 2.042404 2.601174 3.296841 7.478708 8.810737 8.036631 1.684621 0.000000 2.868680 5.663906 2.619782 4.217011 3.472870 4.565766 4.995919 2.162477 1.084483 3.417465 3.414489 2.145169 3.883445 4.469792 6.610918 6.180998 5.405169 4.684318 0.000000 2.893622 5.481200 4.204584 2.594755 3.756258 4.570454 3.076529 2.155821 3.414131 1.082594 3.416914 3.884731 2.148956 3.788207 5.333979 4.151161 4.692326 5.409294 4.308280 0.000000 4.877975 7.220321 4.971887 5.981012 5.480113 2.660241 6.254909 3.393880 2.143170 3.887806 2.165474 1.085625 3.416391 6.089413 7.790852 7.231939 3.625816 2.423766 2.468774 4.970343 0.000000 4.895274 7.090576 5.963196 4.971709 5.671800 2.662382 4.869983 3.390790 3.884735 2.142844 2.164702 3.416442 1.085672 5.618197 6.753962 5.607956 2.426957 3.627291 4.969089 2.473707 4.315227 0.000000 6.235247 2.480276 7.303328 6.380725 4.843476 8.851497 3.369038 6.582273 7.304267 6.586644 7.963385 7.952423 7.301381 3.502215 1.079921 2.204198 9.243780 9.609577 7.596700 6.312786 8.674124 7.588554 0.000000 5.235652 3.609657 6.613575 5.005448 4.479625 7.293502 2.131447 5.262446 6.273957 4.779613 6.421961 6.783273 5.434464 3.201870 2.165760 1.083335 7.464885 8.194474 6.888548 4.252263 7.698017 5.476752 2.654237 0.000000 2.293975 2.850844 2.461225 3.321505 1.012591 7.188343 3.272970 3.430987 3.838835 4.502771 5.899152 5.108949 5.624683 2.087898 4.263618 4.283783 7.880628 7.632555 3.523179 4.702748 5.712151 6.514850 5.221211 5.287831 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6647107 0.2856889 0.2376786</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="0.448034" y3="-1.765921" z3="0.165775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.537288" y3="0.853068" z3="-1.493649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.193829" y3="-2.960719" z3="-0.649906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.91536" y3="-1.900194" z3="1.547186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.654984" y3="-0.988219" z3="-0.743106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.307274" y3="1.795778" z3="0.004882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.029675" y3="0.917456" z3="0.628136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.969229" y3="-0.711517" z3="0.133193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.827137" y3="-0.751698" z3="-0.975178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.231351" y3="0.149556" z3="1.205715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.228217" y3="0.942955" z3="0.064401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.94492" y3="0.066196" z3="-1.007553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.351848" y3="0.965571" z3="1.171725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.288063" y3="0.203041" z3="-0.424335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.680022" y3="2.206898" z3="-0.398592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.821307" y3="2.053043" z3="0.643234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.640258" y3="2.175826" z3="0.880362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.053525" y3="1.547186" z3="-0.630074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.626733" y3="-1.430412" z3="-1.796576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.563141" y3="0.170782" z3="2.057485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.614803" y3="0.032065" z3="-1.861296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.561134" y3="1.629049" z3="2.005412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.38239" y3="3.004148" z3="-0.592585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.718681" y3="2.752589" z3="1.46376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.882416" y3="-1.477238" z3="-1.600162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.448,-1.7659,.1658;3.5373,.8531,-1.4936;.1938,-2.9607,-.6499;.9154,-1.9002,1.5472;1.655,-.9882,-.7431;-4.3073,1.7958,.0049;2.0297,.9175,.6281;-.9692,-.7115,.1332;-1.8271,-.7517,-.9752;-1.2314,.1496,1.2057;-3.2282,.943,.0644;-2.9449,.0662,-1.0076;-2.3518,.9656,1.1717;2.2881,.203,-.4243;3.68,2.2069,-.3986;2.8213,2.053,.6432;-4.6403,2.1758,.8804;-5.0535,1.5472,-.6301;-1.6267,-1.4304,-1.7966;-.5631,.1708,2.0575;-3.6148,.0321,-1.8613;-2.5611,1.629,2.0054;4.3824,3.0041,-.5926;2.7187,2.7526,1.4638;1.8824,-1.4772,-1.6002;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.376789 0.000000 1.468842 5.141556 0.000000 1.464486 4.868432 2.544117 0.000000 1.699298 2.738015 2.456505 2.573748 0.000000 5.943446 8.041856 6.581257 6.581399 6.622586 0.000000 3.148949 2.603654 4.477048 3.166307 2.377455 6.427815 0.000000 1.766767 5.040163 2.650445 2.638940 2.780460 4.176785 3.448470 0.000000 2.739859 5.623268 3.011624 3.899058 3.497851 3.687985 4.497964 1.402179 0.000000 2.751520 5.524618 3.892079 2.987716 3.663790 3.689627 3.399640 1.400164 2.433827 0.000000 4.567616 6.943173 5.240163 5.239407 5.312923 1.376667 5.288088 2.800899 2.432201 2.433013 0.000000 4.030570 6.547861 4.375143 5.029428 4.726610 2.423321 5.305348 2.410289 1.385438 2.800325 1.413523 0.000000 4.038852 6.465199 5.021411 4.362135 4.851656 2.423728 4.415376 2.408902 2.798844 1.386560 1.412339 2.431021 0.000000 2.758758 1.768200 3.800799 3.192930 1.386183 6.798493 1.298017 3.428878 4.260261 3.878942 5.587099 5.267161 4.965644 0.000000 5.152432 1.747106 6.238667 5.319550 3.798453 8.008040 2.332484 5.515023 6.278100 5.561298 7.038159 6.988798 6.355332 2.440012 0.000000 4.521601 2.553201 5.806347 4.480831 3.539989 7.161728 1.384365 4.719226 5.665144 4.512613 6.177708 6.318388 5.312572 2.201490 1.358847 0.000000 6.476012 8.617302 7.217633 6.922680 7.230277 1.010831 6.792284 4.729849 4.463976 3.978979 2.044413 3.299838 2.605079 7.320912 8.418062 7.466342 0.000000 6.471261 8.661965 6.917828 7.228588 7.172527 1.010870 7.221591 4.729249 3.976625 4.464584 2.044295 2.604234 3.299063 7.466456 8.761487 7.993134 1.687422 0.000000 2.875421 5.654482 2.640292 4.226544 3.474910 4.564960 4.976046 2.161743 1.084209 3.415608 3.414800 2.144764 3.882955 4.458345 6.583771 6.154039 5.408538 4.687187 0.000000 2.889959 5.467137 4.208239 2.595249 3.755885 4.568623 3.053400 2.155518 3.412579 1.082805 3.416323 3.883074 2.148425 3.780190 5.308721 4.122803 4.693474 5.411193 4.306836 0.000000 4.883484 7.208441 4.992986 5.989470 5.482881 2.659477 6.232280 3.395580 2.143652 3.886027 2.165058 1.085719 3.415509 6.077657 7.751379 7.195869 3.628216 2.425164 2.468897 4.968775 0.000000 4.895425 7.073636 5.975493 4.975092 5.672750 2.660625 4.845490 3.393762 3.884666 2.144001 2.164082 3.415811 1.085836 5.608197 6.713060 5.568300 2.426410 3.628293 4.968755 2.474111 4.314164 0.000000 6.229593 2.480576 7.288825 6.375852 4.837396 8.793598 3.373383 6.555360 7.267116 6.549554 7.912109 7.905266 7.253864 3.501530 1.080074 2.206542 9.179535 9.547808 7.564686 6.285627 8.625427 7.540093 0.000000 5.220875 3.608956 6.594266 4.990723 4.471616 7.239327 2.130894 5.231741 6.236417 4.737627 6.371701 6.737987 5.384141 3.201644 2.165713 1.083125 7.404525 8.139062 6.856378 4.217652 7.653121 5.425142 2.657022 0.000000 2.293321 2.860117 2.440293 3.319621 1.012625 7.183388 3.274378 3.423847 3.831161 4.496103 5.894631 5.102602 5.619578 2.090563 4.271769 4.286866 7.876747 7.628597 3.514954 4.698414 5.706628 6.511092 5.229522 5.289460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6617267 0.2877587 0.2386311</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="0.450555" y3="-1.767537" z3="0.168607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.521896" y3="0.866928" z3="-1.502911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.202135" y3="-2.964979" z3="-0.64457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.920823" y3="-1.897031" z3="1.549253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.65866" y3="-0.985863" z3="-0.748601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.304057" y3="1.791881" z3="0.007052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.008238" y3="0.924594" z3="0.616087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.967434" y3="-0.716216" z3="0.134101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.827795" y3="-0.756665" z3="-0.972717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.227806" y3="0.148918" z3="1.204582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.225762" y3="0.9416" z3="0.065587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.944801" y3="0.061403" z3="-1.004856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.347151" y3="0.965798" z3="1.17155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.279043" y3="0.207069" z3="-0.435555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.686399" y3="2.202312" z3="-0.386461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.807069" y3="2.0557" z3="0.638964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.630282" y3="2.18855" z3="0.877078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.048509" y3="1.554164" z3="-0.633335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.62906" y3="-1.436358" z3="-1.793816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.558545" y3="0.171423" z3="2.055661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.616226" y3="0.025747" z3="-1.857346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.55423" y3="1.63146" z3="2.004095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.402361" y3="2.990232" z3="-0.568206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.702042" y3="2.752165" z3="1.461859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.874915" y3="-1.476005" z3="-1.607851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4506,-1.7675,.1686;3.5219,.8669,-1.5029;.2021,-2.965,-.6446;.9208,-1.897,1.5493;1.6587,-.9859,-.7486;-4.3041,1.7919,.0071;2.0082,.9246,.6161;-.9674,-.7162,.1341;-1.8278,-.7567,-.9727;-1.2278,.1489,1.2046;-3.2258,.9416,.0656;-2.9448,.0614,-1.0049;-2.3472,.9658,1.1716;2.279,.2071,-.4356;3.6864,2.2023,-.3865;2.8071,2.0557,.639;-4.6303,2.1886,.8771;-5.0485,1.5542,-.6333;-1.6291,-1.4364,-1.7938;-.5585,.1714,2.0557;-3.6162,.0257,-1.8573;-2.5542,1.6315,2.0041;4.4024,2.9902,-.5682;2.702,2.7522,1.4619;1.8749,-1.476,-1.6079;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.378072 0.000000 1.468617 5.142088 0.000000 1.464277 4.870396 2.543597 0.000000 1.706400 2.733764 2.459510 2.579683 0.000000 5.941540 8.023781 6.584686 6.579197 6.621243 0.000000 3.142322 2.604733 4.469904 3.164624 2.373694 6.400639 0.000000 1.765548 5.033908 2.651632 2.638654 2.783566 4.176093 3.432083 0.000000 2.741415 5.615723 3.017439 3.900726 3.501160 3.686043 4.479518 1.402463 0.000000 2.750080 5.514139 3.893642 2.986857 3.665288 3.687374 3.379347 1.400778 2.433248 0.000000 4.567860 6.927961 5.245584 5.239586 5.313717 1.374455 5.262898 2.802337 2.432384 2.432587 0.000000 4.031188 6.535679 4.380867 5.030108 4.728032 2.422001 5.282533 2.410788 1.384909 2.799526 1.414049 0.000000 4.037843 6.450444 5.024755 4.360976 4.852059 2.422385 4.390860 2.410206 2.799016 1.386116 1.412691 2.431432 0.000000 2.758161 1.766166 3.797252 3.195539 1.380565 6.785627 1.301587 3.422949 4.252463 3.871876 5.576160 5.256793 4.955818 0.000000 5.151552 1.748362 6.237596 5.310369 3.795698 8.010661 2.335356 5.517876 6.285346 5.558530 7.040718 6.995621 6.352959 2.442141 0.000000 4.515699 2.551819 5.800031 4.473325 3.534867 7.144020 1.384938 4.710125 5.655871 4.498440 6.161577 6.305821 5.295046 2.202462 1.358754 0.000000 6.478230 8.594710 7.226792 6.925212 7.229835 1.010304 6.762814 4.733512 4.466539 3.980477 2.045991 3.302616 2.606631 7.306712 8.412129 7.442348 0.000000 6.474296 8.641776 6.927628 7.232383 7.172944 1.010353 7.194101 4.732732 3.978456 4.466589 2.046004 2.606137 3.301684 7.452972 8.762400 7.973731 1.690770 0.000000 2.878469 5.649964 2.647777 4.229685 3.479155 4.562923 4.961015 2.161763 1.084289 3.415332 3.414897 2.144043 3.883222 4.451853 6.593532 6.147530 5.411189 4.688558 0.000000 2.887702 5.458677 4.207956 2.592967 3.757551 4.566349 3.037765 2.155803 3.412244 1.082937 3.415789 3.882407 2.147509 3.776153 5.301700 4.109122 4.694348 5.413173 4.306906 0.000000 4.884574 7.196248 4.999514 5.990560 5.484258 2.658632 6.209702 3.395949 2.143181 3.885244 2.165392 1.085736 3.415913 6.067006 7.760752 7.184079 3.630854 2.426046 2.467918 4.968125 0.000000 4.893969 7.057117 5.978312 4.973241 5.672403 2.660039 4.821031 3.395053 3.884875 2.143957 2.164411 3.416345 1.085872 5.598331 6.707166 5.548611 2.427037 3.630900 4.969062 2.473283 4.314728 0.000000 6.228645 2.481393 7.287816 6.363181 4.834228 8.807308 3.376570 6.562445 7.281325 6.550925 7.923815 7.921458 7.258167 3.503151 1.080023 2.208068 9.182602 9.559574 7.581217 6.280202 8.645680 7.540367 0.000000 5.212428 3.607788 6.585766 4.979499 4.466277 7.219698 2.129955 5.220888 6.225630 4.720890 6.353470 6.723967 5.363743 3.202596 2.165083 1.083167 7.377168 8.117640 6.848474 4.200507 7.640091 5.401703 2.658744 0.000000 2.295560 2.865814 2.437857 3.324885 1.012579 7.174028 3.275141 3.419155 3.825036 4.491885 5.887454 5.094790 5.613672 2.090535 4.278233 4.288359 7.869017 7.620066 3.509130 4.696494 5.698257 6.505368 5.236040 5.290055 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6606330 0.2886306 0.2391372</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="0.450015" y3="-1.768422" z3="0.167447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.528578" y3="0.861176" z3="-1.497207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.19468" y3="-2.965498" z3="-0.644989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.916311" y3="-1.902696" z3="1.549432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.660622" y3="-0.988751" z3="-0.746841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.302278" y3="1.79303" z3="0.00645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.016844" y3="0.919252" z3="0.622984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.967483" y3="-0.716328" z3="0.134639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.827262" y3="-0.756372" z3="-0.972538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.228684" y3="0.146994" z3="1.206323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.224582" y3="0.942382" z3="0.065386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.943412" y3="0.062613" z3="-1.005419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.347178" y3="0.964766" z3="1.172589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.282137" y3="0.202692" z3="-0.430935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.677848" y3="2.208384" z3="-0.392595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.809929" y3="2.053884" z3="0.641053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.628631" y3="2.190794" z3="0.875869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.045727" y3="1.557724" z3="-0.635917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.62828" y3="-1.435812" z3="-1.793956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.559702" y3="0.169064" z3="2.057563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.613765" y3="0.028033" z3="-1.858775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.554132" y3="1.630138" z3="2.005345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.384198" y3="3.003178" z3="-0.581392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.704132" y3="2.751569" z3="1.46302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.878301" y3="-1.472504" z3="-1.609288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.45,-1.7684,.1674;3.5286,.8612,-1.4972;.1947,-2.9655,-.645;.9163,-1.9027,1.5494;1.6606,-.9888,-.7468;-4.3023,1.793,.0065;2.0168,.9193,.623;-.9675,-.7163,.1346;-1.8273,-.7564,-.9725;-1.2287,.147,1.2063;-3.2246,.9424,.0654;-2.9434,.0626,-1.0054;-2.3472,.9648,1.1726;2.2821,.2027,-.4309;3.6778,2.2084,-.3926;2.8099,2.0539,.6411;-4.6286,2.1908,.8759;-5.0457,1.5577,-.6359;-1.6283,-1.4358,-1.794;-.5597,.1691,2.0576;-3.6138,.028,-1.8588;-2.5541,1.6301,2.0053;4.3842,3.0032,-.5814;2.7041,2.7516,1.463;1.8783,-1.4725,-1.6093;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.377603 0.000000 1.469094 5.146318 0.000000 1.464699 4.872877 2.542789 0.000000 1.705689 2.733960 2.463105 2.581116 0.000000 5.940887 8.028178 6.579558 6.578210 6.622833 0.000000 3.144210 2.604597 4.474295 3.167470 2.375666 6.408970 0.000000 1.765582 5.036467 2.649001 2.637761 2.785346 4.175424 3.437995 0.000000 2.740402 5.619320 3.012602 3.898920 3.502895 3.685589 4.486709 1.402378 0.000000 2.750657 5.518213 3.891134 2.986629 3.667813 3.687290 3.386756 1.400735 2.433475 0.000000 4.567444 6.932061 5.240945 5.238688 5.315469 1.374228 5.271052 2.801894 2.432192 2.432692 0.000000 4.030342 6.539588 4.375727 5.028634 4.729626 2.421721 5.290526 2.410556 1.384778 2.799860 1.414098 0.000000 4.037935 6.454692 5.021116 4.360586 4.854163 2.422461 4.398730 2.409767 2.798964 1.385972 1.412882 2.431685 0.000000 2.756813 1.767527 3.800095 3.196872 1.380440 6.787857 1.301762 3.424106 4.254444 3.874220 5.578300 5.258899 4.958085 0.000000 5.152430 1.748547 6.242212 5.319637 3.796889 8.000885 2.334995 5.514618 6.279518 5.556971 7.032499 6.987201 6.348017 2.443825 0.000000 4.517025 2.551698 5.804104 4.479450 3.536211 7.145226 1.384450 4.711621 5.657275 4.501795 6.162966 6.306898 5.297590 2.203324 1.358522 0.000000 6.478418 8.598805 7.222512 6.925080 7.231694 1.010254 6.770754 4.733370 4.466550 3.980699 2.046160 3.302781 2.606955 7.308831 8.402792 7.443525 0.000000 6.473934 8.645560 6.922534 7.231607 7.174395 1.010307 7.202248 4.732562 3.978300 4.466971 2.046226 2.606072 3.302190 7.454912 8.751190 7.974218 1.691226 0.000000 2.876985 5.653088 2.642584 4.227430 3.480401 4.562580 4.967379 2.161895 1.084417 3.415645 3.414841 2.143978 3.883295 4.453525 6.587790 6.148573 5.411317 4.688417 0.000000 2.888931 5.461634 4.206942 2.594032 3.759662 4.566311 3.042924 2.155885 3.412426 1.082882 3.415900 3.882688 2.147415 3.777540 5.302729 4.112598 4.694675 5.413652 4.307167 0.000000 4.883353 7.199856 4.993872 5.988754 5.485381 2.658632 6.217488 3.395672 2.142966 3.885562 2.165617 1.085719 3.416267 6.068846 7.750564 7.184501 3.631221 2.426077 2.467629 4.968390 0.000000 4.894178 7.061057 5.974956 4.973202 5.674263 2.660475 4.828053 3.394539 3.884785 2.143587 2.164706 3.416632 1.085832 5.600228 6.702392 5.551036 2.427674 3.631743 4.969098 2.472895 4.315204 0.000000 6.229503 2.481728 7.292543 6.374500 4.835363 8.790044 3.376038 6.556516 7.271137 6.546614 7.909407 7.906996 7.248654 3.504856 1.079940 2.207680 9.165951 9.540219 7.571316 6.280002 8.628476 7.531060 0.000000 5.214390 3.607802 6.589833 4.986577 4.467929 7.220122 2.129650 5.222227 6.226646 4.724060 6.354225 6.724464 5.365887 3.203423 2.164828 1.083322 7.377576 8.117334 6.849222 4.204215 7.639881 5.403800 2.658109 0.000000 2.298772 2.860426 2.448159 3.329865 1.012529 7.174529 3.274558 3.422217 3.827465 4.494863 5.888601 5.096092 5.615496 2.087553 4.274067 4.285718 7.869938 7.620491 3.511632 4.699405 5.698828 6.506798 5.231426 5.288087 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6603782 0.2885419 0.2390125</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="0.449353" y3="-1.768755" z3="0.168585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.528069" y3="0.861026" z3="-1.498067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.192278" y3="-2.964574" z3="-0.64544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.916275" y3="-1.905603" z3="1.550208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.663973" y3="-0.990999" z3="-0.744447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.303185" y3="1.78986" z3="0.00712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.020955" y3="0.917419" z3="0.625333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.967171" y3="-0.716309" z3="0.136029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.826193" y3="-0.756244" z3="-0.971824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.229474" y3="0.14639" z3="1.20801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.225191" y3="0.941524" z3="0.065739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.942503" y3="0.062339" z3="-1.005491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.348327" y3="0.963383" z3="1.173869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.283489" y3="0.200894" z3="-0.429492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.67563" y3="2.209892" z3="-0.394736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.811575" y3="2.052936" z3="0.641529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.627764" y3="2.195099" z3="0.873445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.043798" y3="1.561892" z3="-0.640719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.626581" y3="-1.435642" z3="-1.793192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.560882" y3="0.168621" z3="2.059449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.612108" y3="0.027817" z3="-1.859415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.556201" y3="1.628014" z3="2.006934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.378987" y3="3.006611" z3="-0.586129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.706419" y3="2.750698" z3="1.463738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.874856" y3="-1.466997" z3="-1.612785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4494,-1.7688,.1686;3.5281,.861,-1.4981;.1923,-2.9646,-.6454;.9163,-1.9056,1.5502;1.664,-.991,-.7444;-4.3032,1.7899,.0071;2.021,.9174,.6253;-.9672,-.7163,.136;-1.8262,-.7562,-.9718;-1.2295,.1464,1.208;-3.2252,.9415,.0657;-2.9425,.0623,-1.0055;-2.3483,.9634,1.1739;2.2835,.2009,-.4295;3.6756,2.2099,-.3947;2.8116,2.0529,.6415;-4.6278,2.1951,.8734;-5.0438,1.5619,-.6407;-1.6266,-1.4356,-1.7932;-.5609,.1686,2.0594;-3.6121,.0278,-1.8594;-2.5562,1.628,2.0069;4.379,3.0066,-.5861;2.7064,2.7507,1.4637;1.8749,-1.467,-1.6128;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.378582 0.000000 1.469254 5.146814 0.000000 1.464795 4.875212 2.542924 0.000000 1.706996 2.733642 2.463876 2.580890 0.000000 5.939396 8.028503 6.575687 6.578778 6.626085 0.000000 3.145486 2.604497 4.475353 3.169411 2.376087 6.413897 0.000000 1.765005 5.036412 2.647586 2.638502 2.788120 4.174504 3.440550 0.000000 2.739311 5.617884 3.009564 3.899078 3.505435 3.684625 4.489165 1.402446 0.000000 2.750753 5.519762 3.890340 2.988647 3.671209 3.686574 3.391060 1.400783 2.433618 0.000000 4.567107 6.932424 5.238556 5.240375 5.319302 1.373018 5.275962 2.802143 2.432313 2.433086 0.000000 4.029398 6.538259 4.372492 5.029370 4.732577 2.420984 5.294021 2.410663 1.384687 2.800199 1.414359 0.000000 4.037596 6.456141 5.019303 4.362377 4.857787 2.421949 4.403819 2.409578 2.798882 1.385812 1.413267 2.431982 0.000000 2.757040 1.768222 3.799998 3.197783 1.379712 6.789677 1.301917 3.424597 4.254377 3.876247 5.580264 5.259464 4.960431 0.000000 5.153235 1.748872 6.242731 5.322982 3.796678 7.999962 2.334304 5.513616 6.277026 5.557597 7.031510 6.984603 6.348414 2.444450 0.000000 4.517643 2.551839 5.804516 4.481952 3.536023 7.147831 1.383742 4.712024 5.657146 4.503987 6.165170 6.307500 5.300481 2.203638 1.358333 0.000000 6.479667 8.597758 7.222329 6.928935 7.235658 1.009995 6.774916 4.734978 4.468136 3.982150 2.047205 3.304417 2.608297 7.310261 8.399694 7.444311 0.000000 6.474788 8.643099 6.921373 7.235064 7.177897 1.010036 7.206175 4.734176 3.979492 4.468838 2.047259 2.607136 3.304014 7.455606 8.746933 7.974470 1.693141 0.000000 2.875593 5.650859 2.638790 4.226737 3.482143 4.561710 4.968971 2.161980 1.084469 3.415806 3.414981 2.143845 3.883258 4.452704 6.584758 6.147786 5.412978 4.689432 0.000000 2.889527 5.463961 4.207206 2.596868 3.762517 4.565665 3.046846 2.155856 3.412478 1.082802 3.416256 3.882947 2.147291 3.779724 5.304511 4.115168 4.696036 5.415593 4.307229 0.000000 4.882204 7.197704 4.990139 5.989148 5.488002 2.658258 6.220671 3.395764 2.142909 3.885884 2.165821 1.085702 3.416612 6.068994 7.747119 7.184673 3.632794 2.426590 2.467471 4.968632 0.000000 4.893967 7.063402 5.973364 4.975252 5.677957 2.660339 4.833645 3.394282 3.884662 2.143290 2.164961 3.416910 1.085792 5.603163 6.703903 5.554990 2.428530 3.633535 4.969018 2.472627 4.315579 0.000000 6.230228 2.481778 7.292948 6.378413 4.835002 8.787066 3.375304 6.554620 7.267193 6.546345 7.906519 7.902456 7.247698 3.505380 1.079863 2.207582 9.160266 9.533051 7.566865 6.281367 8.622764 7.531357 0.000000 5.215096 3.608082 6.590437 4.989311 4.468005 7.223537 2.129247 5.222855 6.226972 4.726423 6.357005 6.725673 5.369262 3.203855 2.164663 1.083493 7.378847 8.118365 6.848936 4.206809 7.640759 5.408387 2.657994 0.000000 2.301390 2.857616 2.451440 3.334033 1.012451 7.169337 3.273524 3.420380 3.822795 4.494081 5.884632 5.090640 5.613151 2.085432 4.271527 4.283609 7.866152 7.614909 3.506221 4.700358 5.692281 6.505054 5.228562 5.286345 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6602329 0.2884480 0.2389843</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="0.448781" y3="-1.77242" z3="0.170301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.522397" y3="0.864562" z3="-1.499762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.188774" y3="-2.966701" z3="-0.645456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.91597" y3="-1.912047" z3="1.551614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.67067" y3="-0.997197" z3="-0.740131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.299638" y3="1.786809" z3="0.007913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.023499" y3="0.912335" z3="0.629649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.965536" y3="-0.718852" z3="0.138025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.82432" y3="-0.75854" z3="-0.970251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.227685" y3="0.144534" z3="1.209737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.222447" y3="0.941158" z3="0.065895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.93958" y3="0.060976" z3="-1.00516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.345647" y3="0.962111" z3="1.174904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.283296" y3="0.197403" z3="-0.427365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.665324" y3="2.215033" z3="-0.397023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.807906" y3="2.051097" z3="0.643419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.618993" y3="2.207844" z3="0.868047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.035694" y3="1.57309" z3="-0.649117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.625095" y3="-1.438672" z3="-1.79118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.559044" y3="0.167085" z3="2.061064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.608576" y3="0.026727" z3="-1.859541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.553288" y3="1.626993" z3="2.007772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.362242" y3="3.016418" z3="-0.591975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.702661" y3="2.747835" z3="1.466743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.866502" y3="-1.45829" z3="-1.619871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4488,-1.7724,.1703;3.5224,.8646,-1.4998;.1888,-2.9667,-.6455;.916,-1.912,1.5516;1.6707,-.9972,-.7401;-4.2996,1.7868,.0079;2.0235,.9123,.6296;-.9655,-.7189,.138;-1.8243,-.7585,-.9703;-1.2277,.1445,1.2097;-3.2224,.9412,.0659;-2.9396,.061,-1.0052;-2.3456,.9621,1.1749;2.2833,.1974,-.4274;3.6653,2.215,-.397;2.8079,2.0511,.6434;-4.619,2.2078,.868;-5.0357,1.5731,-.6491;-1.6251,-1.4387,-1.7912;-.559,.1671,2.0611;-3.6086,.0267,-1.8595;-2.5533,1.627,2.0078;4.3622,3.0164,-.592;2.7027,2.7478,1.4667;1.8665,-1.4583,-1.6199;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.380628 0.000000 1.469480 5.149899 0.000000 1.464851 4.879951 2.543271 0.000000 1.709641 2.733510 2.466562 2.580430 0.000000 5.936494 8.019218 6.570281 6.577774 6.629845 0.000000 3.146211 2.604490 4.476497 3.170769 2.376362 6.413526 0.000000 1.763899 5.033001 2.645581 2.638563 2.792529 4.172709 3.440464 0.000000 2.737846 5.612685 3.005664 3.898663 3.510680 3.682771 4.489679 1.402627 0.000000 2.750578 5.515715 3.889458 2.990261 3.675051 3.684880 3.390607 1.400972 2.433899 0.000000 4.566434 6.924599 5.235821 5.241626 5.324425 1.370703 5.276230 2.802585 2.432556 2.433529 0.000000 4.027907 6.530508 4.368388 5.029431 4.737550 2.419623 5.294295 2.410778 1.384423 2.800595 1.414883 0.000000 4.036795 6.449596 5.017227 4.363581 4.861795 2.420759 4.403318 2.409452 2.798948 1.385454 1.413902 2.432587 0.000000 2.757328 1.769324 3.800808 3.199332 1.378478 6.786067 1.302268 3.422587 4.252183 3.874260 5.577606 5.256510 4.957737 0.000000 5.154396 1.749352 6.244877 5.328126 3.796681 7.986737 2.333810 5.508069 6.269523 5.550692 7.019861 6.973848 6.338181 2.445762 0.000000 4.517587 2.551781 5.805114 4.484501 3.535478 7.140791 1.382846 4.708174 5.652920 4.499077 6.158787 6.301745 5.294098 2.204081 1.358146 0.000000 6.481641 8.584471 7.223657 6.933727 7.240054 1.009498 6.771844 4.737744 4.470902 3.984340 2.048970 3.307321 2.610385 7.304899 8.380356 7.431948 0.000000 6.476368 8.629399 6.921328 7.239593 7.182616 1.009526 7.204446 4.736959 3.981526 4.471805 2.049010 2.609013 3.307069 7.450457 8.728308 7.963743 1.696567 0.000000 2.873980 5.646813 2.633948 4.225562 3.487360 4.560005 4.969898 2.162174 1.084526 3.416136 3.415238 2.143511 3.883376 4.451096 6.578889 6.144694 5.415901 4.691183 0.000000 2.890047 5.461147 4.207743 2.599614 3.764820 4.564097 3.045304 2.155968 3.412708 1.082750 3.416666 3.883290 2.146927 3.777843 5.299205 4.110423 4.697997 5.418702 4.307518 0.000000 4.880505 7.189032 4.985427 5.988851 5.492899 2.657601 6.220984 3.395853 2.142673 3.886256 2.166237 1.085678 3.417278 6.065840 7.735455 7.178727 3.635650 2.427557 2.467035 4.968953 0.000000 4.893335 7.056773 5.971645 4.976810 5.681475 2.659833 4.832901 3.394097 3.884685 2.142841 2.165417 3.417512 1.085749 5.600550 6.693278 5.548308 2.429711 3.636524 4.969092 2.472080 4.316317 0.000000 6.231310 2.481915 7.295095 6.384476 4.834833 8.769263 3.374797 6.547546 7.257200 6.537673 7.890945 7.888090 7.234487 3.506559 1.079777 2.207715 9.134989 9.508294 7.558712 6.275060 8.606911 7.517562 0.000000 5.214734 3.608162 6.590671 4.991390 4.467724 7.216921 2.128626 5.219107 6.223115 4.721319 6.350856 6.720446 5.362778 3.204406 2.164307 1.083690 7.365911 8.107961 6.846195 4.201454 7.635464 5.401296 2.657944 0.000000 2.305066 2.855180 2.457552 3.341815 1.012373 7.155532 3.271827 3.414295 3.812326 4.488844 5.873378 5.077840 5.604579 2.082572 4.269006 4.280714 7.854420 7.600786 3.495853 4.698340 5.677957 6.497177 5.225734 5.283733 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6587683 0.2889621 0.2392292</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="0.448369" y3="-1.775457" z3="0.170813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.516973" y3="0.868551" z3="-1.501446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.186576" y3="-2.969041" z3="-0.645629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.916298" y3="-1.915322" z3="1.551813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.674025" y3="-1.001549" z3="-0.737294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.29623" y3="1.785704" z3="0.008132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.023418" y3="0.909389" z3="0.631804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.964331" y3="-0.720788" z3="0.138908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.823419" y3="-0.760925" z3="-0.969256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.225379" y3="0.143768" z3="1.210047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.219826" y3="0.941154" z3="0.065707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.937782" y3="0.059552" z3="-1.004803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.342532" y3="0.96208" z3="1.174762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.282112" y3="0.195969" z3="-0.425988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.658302" y3="2.218073" z3="-0.397292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.804045" y3="2.050079" z3="0.645078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.611984" y3="2.216022" z3="0.864679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.030026" y3="1.579691" z3="-0.653447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.62501" y3="-1.442046" z3="-1.789553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.556221" y3="0.166868" z3="2.060953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.606819" y3="0.02522" z3="-1.859125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.549424" y3="1.627755" z3="2.007157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.351936" y3="3.022025" z3="-0.593268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.698866" y3="2.745698" z3="1.469433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.860543" y3="-1.453178" z3="-1.623933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4484,-1.7755,.1708;3.517,.8686,-1.5014;.1866,-2.969,-.6456;.9163,-1.9153,1.5518;1.674,-1.0015,-.7373;-4.2962,1.7857,.0081;2.0234,.9094,.6318;-.9643,-.7208,.1389;-1.8234,-.7609,-.9693;-1.2254,.1438,1.21;-3.2198,.9412,.0657;-2.9378,.0596,-1.0048;-2.3425,.9621,1.1748;2.2821,.196,-.426;3.6583,2.2181,-.3973;2.804,2.0501,.6451;-4.612,2.216,.8647;-5.03,1.5797,-.6534;-1.625,-1.442,-1.7896;-.5562,.1669,2.061;-3.6068,.0252,-1.8591;-2.5494,1.6278,2.0072;4.3519,3.022,-.5933;2.6989,2.7457,1.4694;1.8605,-1.4532,-1.6239;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.382186 0.000000 1.469612 5.152774 0.000000 1.464813 4.882197 2.543928 0.000000 1.710504 2.734530 2.468185 2.578593 0.000000 5.934607 8.010377 6.567386 6.576549 6.630866 0.000000 3.146695 2.604444 4.477505 3.170351 2.376592 6.410527 0.000000 1.763254 5.029795 2.644754 2.638177 2.794186 4.171470 3.439051 0.000000 2.736797 5.608761 3.003431 3.898009 3.513378 3.681765 4.489043 1.402737 0.000000 2.750430 5.510663 3.889310 2.990558 3.675654 3.683840 3.387511 1.401051 2.434231 0.000000 4.565816 6.917058 5.234424 5.241706 5.326226 1.369389 5.273811 2.802618 2.432729 2.433753 0.000000 4.026829 6.524185 4.366119 5.028950 4.739859 2.418888 5.292846 2.410708 1.384286 2.800888 1.415190 0.000000 4.036230 6.442409 5.016366 4.363667 4.862564 2.419983 4.399899 2.409249 2.799113 1.385248 1.414243 2.432978 0.000000 2.757771 1.770270 3.802210 3.199171 1.378669 6.781615 1.301851 3.420371 4.250432 3.870637 5.573902 5.253658 4.953450 0.000000 5.155064 1.749383 6.246655 5.329404 3.797225 7.976584 2.333352 5.503920 6.265049 5.544061 7.010958 6.966822 6.329208 2.446145 0.000000 4.517616 2.551830 5.805914 4.484435 3.535580 7.133688 1.382290 4.704739 5.649888 4.493270 6.152431 6.297053 5.286924 2.203933 1.358127 0.000000 6.482324 8.572873 7.224409 6.935564 7.241063 1.009231 6.766837 4.738878 4.472317 3.985298 2.049816 3.308818 2.611308 7.298972 8.366014 7.421135 0.000000 6.476823 8.618353 6.921269 7.241343 7.184297 1.009249 7.200850 4.738133 3.982529 4.473233 2.049813 2.609935 3.308536 7.445386 8.715514 7.954878 1.698347 0.000000 2.872821 5.644630 2.630992 4.224566 3.490690 4.559108 4.970236 2.162330 1.084519 3.416447 3.415417 2.143362 3.883533 4.450618 6.576339 6.143199 5.417418 4.692096 0.000000 2.890407 5.456551 4.208475 2.600587 3.764224 4.563154 3.041110 2.156095 3.413027 1.082750 3.416916 3.883581 2.146766 3.773839 5.292694 4.103971 4.698863 5.420236 4.307820 0.000000 4.879307 7.182447 4.982772 5.988221 5.495459 2.657300 6.219811 3.395792 2.142523 3.886531 2.166490 1.085659 3.417689 6.063212 7.728359 7.174278 3.637181 2.428078 2.466835 4.969228 0.000000 4.892931 7.048961 5.971055 4.977144 5.681793 2.659395 4.828927 3.393896 3.884830 2.142591 2.165661 3.417892 1.085730 5.595886 6.683240 5.540148 2.430117 3.637926 4.969228 2.471829 4.316752 0.000000 6.231973 2.481814 7.296975 6.386108 4.835400 8.756766 3.374318 6.542738 7.251696 6.530142 7.880093 7.879442 7.223933 3.506957 1.079757 2.207747 9.117407 9.492374 7.555323 6.267920 8.597966 7.505663 0.000000 5.214594 3.608199 6.591156 4.990937 4.467864 7.210296 2.128352 5.215921 6.220504 4.715615 6.344899 6.716326 5.355728 3.204283 2.164155 1.083749 7.354917 8.099504 6.845005 4.194742 7.631643 5.392911 2.657769 0.000000 2.306342 2.854679 2.461114 3.345226 1.012367 7.145617 3.270566 3.409386 3.805180 4.483815 5.864969 5.069082 5.597500 2.081460 4.267865 4.279184 7.845369 7.590789 3.489503 4.695070 5.668599 6.490360 5.224630 5.282259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6576027 0.2894696 0.2394670</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="0.448448" y3="-1.784771" z3="0.172476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.495286" y3="0.883033" z3="-1.508249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.183648" y3="-2.975491" z3="-0.647393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.916515" y3="-1.92758" z3="1.553008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.685548" y3="-1.016055" z3="-0.72744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.286144" y3="1.784111" z3="0.007612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.026165" y3="0.897818" z3="0.642039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.960514" y3="-0.726795" z3="0.140664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.821518" y3="-0.768576" z3="-0.966378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.217479" y3="0.142737" z3="1.209052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.211732" y3="0.941741" z3="0.064299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.933263" y3="0.054867" z3="-1.003683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.332072" y3="0.963761" z3="1.17244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.278992" y3="0.191442" z3="-0.42044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.635093" y3="2.227713" z3="-0.398313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.794023" y3="2.04609" z3="0.652528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.59112" y3="2.239956" z3="0.854063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.014054" y3="1.59827" z3="-0.665377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.626356" y3="-1.453407" z3="-1.784317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.546305" y3="0.1680" z3="2.05826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.603384" y3="0.01946" z3="-1.85709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.535888" y3="1.632946" z3="2.00275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.317602" y3="3.040156" z3="-0.598207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.6912" y3="2.737072" z3="1.481135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.839789" y3="-1.437207" z3="-1.635191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4484,-1.7848,.1725;3.4953,.883,-1.5082;.1836,-2.9755,-.6474;.9165,-1.9276,1.553;1.6855,-1.0161,-.7274;-4.2861,1.7841,.0076;2.0262,.8978,.642;-.9605,-.7268,.1407;-1.8215,-.7686,-.9664;-1.2175,.1427,1.2091;-3.2117,.9417,.0643;-2.9333,.0549,-1.0037;-2.3321,.9638,1.1724;2.279,.1914,-.4204;3.6351,2.2277,-.3983;2.794,2.0461,.6525;-4.5911,2.24,.8541;-5.0141,1.5983,-.6654;-1.6264,-1.4534,-1.7843;-.5463,.168,2.0583;-3.6034,.0195,-1.8571;-2.5359,1.6329,2.0027;4.3176,3.0402,-.5982;2.6912,2.7371,1.4811;1.8398,-1.4372,-1.6352;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.384659 0.000000 1.469735 5.157153 0.000000 1.464701 4.890900 2.544991 0.000000 1.712071 2.737034 2.470121 2.573467 0.000000 5.931312 7.978749 6.562156 6.575147 6.636440 0.000000 3.147374 2.604280 4.478842 3.169237 2.377899 6.405721 0.000000 1.762243 5.016434 2.643251 2.638151 2.799807 4.169192 3.436713 0.000000 2.735396 5.593733 2.998819 3.897104 3.523897 3.679572 4.490940 1.403074 0.000000 2.750471 5.490166 3.890102 2.993067 3.677005 3.681613 3.378295 1.401274 2.434718 0.000000 4.565357 6.889154 5.232572 5.243250 5.333213 1.366442 5.269846 2.803181 2.433140 2.434319 0.000000 4.025369 6.501284 4.361783 5.028673 4.749379 2.417289 5.292910 2.410864 1.383990 2.801399 1.415866 0.000000 4.035548 6.414882 5.015810 4.365547 4.865232 2.418305 4.390889 2.409089 2.799321 1.384824 1.415013 2.433728 0.000000 2.758234 1.772287 3.804134 3.200171 1.380027 6.769108 1.300673 3.413560 4.246630 3.857839 5.562909 5.246563 4.939195 0.000000 5.155631 1.749191 6.248828 5.335240 3.798827 7.944026 2.332295 5.489920 6.251004 5.520706 6.981887 6.944857 6.298563 2.446610 0.000000 4.517485 2.552143 5.806904 4.486196 3.536915 7.114304 1.381392 4.695471 5.643264 4.474887 6.134712 6.285683 5.264845 2.203687 1.358180 0.000000 6.485386 8.532979 7.228670 6.941968 7.245641 1.008606 6.755350 4.742557 4.476155 3.988208 2.052268 3.312752 2.614065 7.281429 8.321008 7.390436 0.000000 6.479653 8.580844 6.923563 7.247379 7.191886 1.008615 7.194766 4.742027 3.985581 4.477281 2.052274 2.612707 3.312583 7.431533 8.676132 7.931172 1.702743 0.000000 2.871176 5.636167 2.624014 4.222413 3.503850 4.557083 4.975577 2.162605 1.084484 3.416886 3.415776 2.142962 3.883703 4.451676 6.569208 6.142022 5.421421 4.694812 0.000000 2.891199 5.437437 4.211286 2.605107 3.760756 4.561071 3.025875 2.156248 3.413471 1.082713 3.417463 3.884052 2.146363 3.758564 5.268896 4.081801 4.701448 5.424450 4.308233 0.000000 4.877677 7.159509 4.977420 5.987422 5.506469 2.656552 6.221654 3.395980 2.142292 3.887026 2.166964 1.085643 3.418478 6.057713 7.707137 7.164652 3.640959 2.429571 2.466429 4.969685 0.000000 4.892541 7.018871 5.971334 4.979829 5.682575 2.658350 4.817081 3.393751 3.885017 2.142168 2.166131 3.418608 1.085709 5.579681 6.648297 5.513777 2.431445 3.641623 4.969376 2.471353 4.317552 0.000000 6.232514 2.481443 7.299315 6.393240 4.837072 8.716026 3.373204 6.526435 7.234002 6.503717 7.844305 7.851841 7.187821 3.507521 1.079741 2.207668 9.061718 9.442635 7.545170 6.242091 8.570380 7.464284 0.000000 5.214364 3.608384 6.591800 4.991358 4.469352 7.194632 2.128194 5.208671 6.216471 4.699188 6.330501 6.708437 5.336027 3.204081 2.163956 1.083798 7.326154 8.079315 6.845770 4.173085 7.625677 5.367832 2.657200 0.000000 2.307443 2.853121 2.466752 3.355222 1.012507 7.113561 3.266934 3.391172 3.781475 4.464620 5.836568 5.040547 5.572420 2.078706 4.264344 4.275229 7.815018 7.558428 3.469389 4.680996 5.639083 6.465834 5.221271 5.278352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6535255 0.2911441 0.2402589</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="0.45228" y3="-1.812111" z3="0.176334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.418307" y3="0.92734" z3="-1.527877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.177612" y3="-2.995517" z3="-0.651152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.91895" y3="-1.962623" z3="1.556175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.720085" y3="-1.060892" z3="-0.703593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.250214" y3="1.786591" z3="0.003609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.031003" y3="0.855684" z3="0.674472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.945821" y3="-0.743551" z3="0.143621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.814122" y3="-0.790472" z3="-0.958475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.187919" y3="0.143095" z3="1.202226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.182296" y3="0.946933" z3="0.058499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.917467" y3="0.0428" z3="-1.000511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.294175" y3="0.973536" z3="1.162028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.266624" y3="0.174131" z3="-0.405265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.551947" y3="2.256626" z3="-0.399648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.756933" y3="2.029075" z3="0.677877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.522352" y3="2.307128" z3="0.821702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.961837" y3="1.64917" z3="-0.695652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.630508" y3="-1.487644" z3="-1.768569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.509949" y3="0.174765" z3="2.045696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.592495" y3="0.003274" z3="-1.849817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.486659" y3="1.654851" z3="1.985088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.196555" y3="3.096741" z3="-0.610559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.661114" y3="2.703658" z3="1.52082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.776882" y3="-1.393298" z3="-1.658781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4523,-1.8121,.1763;3.4183,.9273,-1.5279;.1776,-2.9955,-.6512;.919,-1.9626,1.5562;1.7201,-1.0609,-.7036;-4.2502,1.7866,.0036;2.031,.8557,.6745;-.9458,-.7436,.1436;-1.8141,-.7905,-.9585;-1.1879,.1431,1.2022;-3.1823,.9469,.0585;-2.9175,.0428,-1.0005;-2.2942,.9735,1.162;2.2666,.1741,-.4053;3.5519,2.2566,-.3996;2.7569,2.0291,.6779;-4.5224,2.3071,.8217;-4.9618,1.6492,-.6957;-1.6305,-1.4876,-1.7686;-.5099,.1748,2.0457;-3.5925,.0033,-1.8498;-2.4867,1.6549,1.9851;4.1966,3.0967,-.6106;2.6611,2.7037,1.5208;1.7769,-1.3933,-1.6588;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.382493 0.000000 1.469906 5.163290 0.000000 1.464376 4.910199 2.547302 0.000000 1.716372 2.741617 2.474823 2.561541 0.000000 5.924013 7.867018 6.550032 6.571706 6.652275 0.000000 3.139688 2.603861 4.474828 3.155458 2.380965 6.385165 0.000000 1.759993 4.963003 2.639150 2.637957 2.815232 4.164161 3.420648 0.000000 2.732785 5.536553 2.987252 3.894494 3.553690 3.674426 4.490137 1.403839 0.000000 2.750551 5.411637 3.892373 2.999703 3.679431 3.676332 3.338826 1.401926 2.435633 0.000000 4.564685 6.788588 5.228336 5.246786 5.352148 1.359591 5.250355 2.804782 2.434074 2.435530 0.000000 4.022543 6.418922 4.351199 5.027570 4.776315 2.413562 5.287126 2.411384 1.383286 2.802400 1.417425 0.000000 4.034159 6.314284 5.015051 4.370418 4.871727 2.414349 4.354166 2.409067 2.799770 1.383854 1.416772 2.435434 0.000000 2.752319 1.775938 3.804090 3.198310 1.383107 6.725800 1.298408 3.385738 4.229538 3.810361 5.522955 5.219805 4.888389 0.000000 5.147263 1.748646 6.247752 5.344154 3.801845 7.826702 2.330160 5.433795 6.196112 5.431330 6.875698 6.864064 6.185653 2.447217 0.000000 4.507514 2.552760 5.802219 4.481433 3.539973 7.043688 1.379794 4.656530 5.614449 4.403830 6.068698 6.241881 5.182881 2.203274 1.358266 0.000000 6.490885 8.395142 7.237196 6.955428 7.255212 1.007121 6.713778 4.749528 4.483154 3.993280 2.056297 3.320135 2.618980 7.221171 8.166306 7.286013 0.000000 6.484866 8.452246 6.927412 7.259437 7.210588 1.007104 7.169844 4.749514 3.991120 4.484714 2.056367 2.617788 3.320222 7.383137 8.540559 7.849224 1.711262 0.000000 2.868088 5.601841 2.606069 4.216546 3.541577 4.552372 4.986612 2.163085 1.084442 3.417721 3.416634 2.142063 3.884104 4.450588 6.538452 6.132051 5.428864 4.699841 0.000000 2.892763 5.363580 4.218580 2.617214 3.749465 4.556060 2.966536 2.156660 3.414322 1.082631 3.418572 3.884963 2.145314 3.703588 5.178113 3.997738 4.705795 5.432142 4.309046 0.000000 4.874537 7.078763 4.964197 5.984869 5.538031 2.654807 6.222729 3.396531 2.141759 3.887994 2.168046 1.085608 3.420270 6.036986 7.630441 7.127996 3.648203 2.432317 2.465529 4.970565 0.000000 4.891705 6.909328 5.972774 4.986808 5.683394 2.655888 4.771336 3.393747 3.885419 2.141263 2.167211 3.420250 1.085665 5.522682 6.520265 5.417019 2.433717 3.648686 4.969730 2.470164 4.319384 0.000000 6.223795 2.480613 7.298573 6.405825 4.840193 8.569807 3.370943 6.462249 7.166569 6.403340 7.714709 7.751640 7.055469 3.508337 1.079720 2.207371 8.870975 9.272478 7.504148 6.143680 8.471988 7.313123 0.000000 5.203726 3.608767 6.585274 4.981020 4.472737 7.135082 2.127992 5.175897 6.195449 4.633901 6.274544 6.675165 5.260888 3.203736 2.163704 1.083880 7.228290 8.008375 6.841426 4.089796 7.600058 5.274003 2.656100 0.000000 2.301656 2.845483 2.477920 3.375814 1.012967 7.014351 3.250626 3.329254 3.707983 4.397261 5.746232 4.953040 5.489296 2.065910 4.249496 4.258298 7.715329 7.456177 3.410464 4.627263 5.551317 6.383320 5.207114 5.260872 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6410682 0.2974567 0.2433783</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="0.451921" y3="-1.80911" z3="0.178137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.417807" y3="0.927819" z3="-1.53191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.179672" y3="-2.99296" z3="-0.64927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.91664" y3="-1.95997" z3="1.558598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.718004" y3="-1.056927" z3="-0.70303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.257478" y3="1.785114" z3="0.002557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.041282" y3="0.857799" z3="0.676787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.948292" y3="-0.741874" z3="0.144037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.814391" y3="-0.787636" z3="-0.959701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.193971" y3="0.142183" z3="1.203946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.187294" y3="0.945186" z3="0.058272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.919231" y3="0.043945" z3="-1.001872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.301577" y3="0.971258" z3="1.163188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.270212" y3="0.177389" z3="-0.405184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.562178" y3="2.255067" z3="-0.403232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.770637" y3="2.029963" z3="0.677528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.534464" y3="2.299528" z3="0.823438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.969788" y3="1.644325" z3="-0.696012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.628011" y3="-1.482732" z3="-1.770892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.518233" y3="0.17258" z3="2.049279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.592833" y3="0.004935" z3="-1.852349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.496849" y3="1.650656" z3="1.987226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.209524" y3="3.092758" z3="-0.61575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.680713" y3="2.703832" z3="1.521512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.776301" y3="-1.393838" z3="-1.657051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4519,-1.8091,.1781;3.4178,.9278,-1.5319;.1797,-2.993,-.6493;.9166,-1.96,1.5586;1.718,-1.0569,-.703;-4.2575,1.7851,.0026;2.0413,.8578,.6768;-.9483,-.7419,.144;-1.8144,-.7876,-.9597;-1.194,.1422,1.2039;-3.1873,.9452,.0583;-2.9192,.0439,-1.0019;-2.3016,.9713,1.1632;2.2702,.1774,-.4052;3.5622,2.2551,-.4032;2.7706,2.03,.6775;-4.5345,2.2995,.8234;-4.9698,1.6443,-.696;-1.628,-1.4827,-1.7709;-.5182,.1726,2.0493;-3.5928,.0049,-1.8523;-2.4968,1.6507,1.9872;4.2095,3.0928,-.6158;2.6807,2.7038,1.5215;1.7763,-1.3938,-1.6571;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.383095 0.000000 1.469770 5.161113 0.000000 1.464374 4.913899 2.546541 0.000000 1.716159 2.741457 2.473375 2.563715 0.000000 5.926864 7.873978 6.553103 6.574070 6.654429 0.000000 3.144380 2.603473 4.477987 3.159467 2.382138 6.402255 0.000000 1.760895 4.965832 2.639891 2.638695 2.815300 4.166101 3.432248 0.000000 2.733909 5.535892 2.989333 3.895474 3.551931 3.676092 4.500196 1.403730 0.000000 2.751143 5.419467 3.892355 2.999917 3.681579 3.677992 3.355125 1.401900 2.435334 0.000000 4.565567 6.793846 5.229347 5.247207 5.352568 1.361571 5.265758 2.804756 2.433886 2.435307 0.000000 4.023792 6.420297 4.353197 5.028477 4.775476 2.414839 5.299711 2.411476 1.383466 2.802107 1.417038 0.000000 4.035161 6.322720 5.015638 4.370968 4.873739 2.415569 4.371485 2.409330 2.799592 1.384131 1.416338 2.434931 0.000000 2.755472 1.774720 3.805398 3.202639 1.384623 6.735115 1.298472 3.391970 4.233526 3.819830 5.530703 5.225339 4.898089 0.000000 5.150652 1.748240 6.248493 5.349222 3.802651 7.844267 2.330648 5.442931 6.202837 5.446857 6.890874 6.874306 6.203665 2.446615 0.000000 4.512684 2.552483 5.805451 4.486999 3.541591 7.064696 1.380554 4.668847 5.625110 4.422550 6.087460 6.256137 5.204237 2.203343 1.358400 0.000000 6.493178 8.406418 7.238949 6.956889 7.258736 1.007566 6.733537 4.751036 4.484302 3.994723 2.057812 3.320901 2.620213 7.233022 8.189157 7.311529 0.000000 6.487317 8.459542 6.929901 7.261145 7.212723 1.007575 7.187371 4.751006 3.992555 4.485874 2.057917 2.619074 3.320993 7.392840 8.558806 7.870801 1.711002 0.000000 2.869034 5.597155 2.608935 4.217642 3.538002 4.553903 4.993289 2.162832 1.084402 3.417367 3.416430 2.142285 3.883888 4.451663 6.540618 6.138558 5.429872 4.701205 0.000000 2.893003 5.374729 4.217805 2.616753 3.753351 4.557552 2.984020 2.156647 3.414088 1.082651 3.418321 3.884695 2.145544 3.714813 5.196278 4.018487 4.707091 5.433139 4.308755 0.000000 4.875825 7.078380 4.966545 5.985879 5.536558 2.655459 6.234353 3.396597 2.141925 3.887713 2.167718 1.085621 3.419734 6.041467 7.639189 7.141062 3.648515 2.433253 2.465829 4.970308 0.000000 4.892650 6.920257 5.973110 4.987208 5.686252 2.656464 4.789624 3.394050 3.885279 2.141613 2.166856 3.419741 1.085703 5.533445 6.541513 5.441102 2.434607 3.649005 4.969552 2.470522 4.318786 0.000000 6.227210 2.480550 7.299096 6.411001 4.840989 8.589665 3.371494 6.471843 7.173793 6.419887 7.731707 7.762956 7.075296 3.507798 1.079791 2.207373 8.897067 9.293232 7.506416 6.162914 8.481780 7.336932 0.000000 5.209493 3.608451 6.589457 4.986419 4.474226 7.161686 2.128443 5.190376 6.209084 4.655756 6.298207 6.693417 5.287099 3.203683 2.164026 1.083741 7.260133 8.035554 6.850718 4.113274 7.617372 5.304075 2.656392 0.000000 2.300946 2.846101 2.474276 3.376377 1.013442 7.019011 3.253750 3.330523 3.707674 4.400816 5.748969 4.954241 5.493316 2.068785 4.251579 4.261617 7.721369 7.460814 3.407375 4.632001 5.551784 6.388232 5.209071 5.264230 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6415184 0.2964856 0.2429477</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="0.452608" y3="-1.807608" z3="0.183415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.393758" y3="0.939551" z3="-1.546099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.187717" y3="-2.992654" z3="-0.643851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.908784" y3="-1.95853" z3="1.566688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.713759" y3="-1.051394" z3="-0.699471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.263487" y3="1.790031" z3="-0.004505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.067224" y3="0.852886" z3="0.691588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.952269" y3="-0.741826" z3="0.143862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.81448" y3="-0.78468" z3="-0.962503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.201788" y3="0.140205" z3="1.204355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.190837" y3="0.944399" z3="0.054872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.920353" y3="0.046453" z3="-1.005566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.309814" y3="0.970111" z3="1.161477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.275801" y3="0.182836" z3="-0.40193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.566587" y3="2.257695" z3="-0.412721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.797739" y3="2.027558" z3="0.683784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.551487" y3="2.287212" z3="0.824545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.98094" y3="1.636151" z3="-0.696742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.624582" y3="-1.477252" z3="-1.774947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.530484" y3="0.167184" z3="2.05354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.592046" y3="0.008487" z3="-1.857653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.507998" y3="1.648378" z3="1.985879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.212528" y3="3.09504" z3="-0.631795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.725714" y3="2.694731" z3="1.534219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.770824" y3="-1.395673" z3="-1.652194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4526,-1.8076,.1834;3.3938,.9396,-1.5461;.1877,-2.9927,-.6439;.9088,-1.9585,1.5667;1.7138,-1.0514,-.6995;-4.2635,1.79,-.0045;2.0672,.8529,.6916;-.9523,-.7418,.1439;-1.8145,-.7847,-.9625;-1.2018,.1402,1.2044;-3.1908,.9444,.0549;-2.9204,.0465,-1.0056;-2.3098,.9701,1.1615;2.2758,.1828,-.4019;3.5666,2.2577,-.4127;2.7977,2.0276,.6838;-4.5515,2.2872,.8245;-4.9809,1.6362,-.6967;-1.6246,-1.4773,-1.7749;-.5305,.1672,2.0535;-3.592,.0085,-1.8577;-2.508,1.6484,1.9859;4.2125,3.095,-.6318;2.7257,2.6947,1.5342;1.7708,-1.3957,-1.6522;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.380463 0.000000 1.469309 5.153152 0.000000 1.464348 4.925789 2.544765 0.000000 1.715182 2.739167 2.469896 2.570283 0.000000 5.934634 7.857049 6.564759 6.578202 6.654633 0.000000 3.153324 2.602776 4.483762 3.164150 2.384589 6.437444 0.000000 1.763842 4.956909 2.643159 2.639758 2.813316 4.170908 3.458388 0.000000 2.738466 5.517181 2.997579 3.897549 3.548068 3.680290 4.526064 1.403312 0.000000 2.751967 5.415070 3.893764 2.998413 3.680336 3.682020 3.384861 1.401744 2.434354 0.000000 4.567796 6.776431 5.234810 5.245901 5.348578 1.367186 5.297262 2.804008 2.432925 2.434001 0.000000 4.028410 6.399828 4.362008 5.029785 4.772207 2.417891 5.329783 2.411622 1.384050 2.801073 1.415626 0.000000 4.037735 6.313686 5.019998 4.370412 4.872243 2.418392 4.403748 2.410228 2.799275 1.385029 1.414722 2.433511 0.000000 2.761980 1.769623 3.808196 3.213976 1.388433 6.745615 1.299328 3.401960 4.240369 3.830874 5.538302 5.232877 4.908352 0.000000 5.155476 1.746974 6.247907 5.362697 3.803323 7.854643 2.332611 5.452245 6.205980 5.462243 6.899723 6.879059 6.218365 2.443621 0.000000 4.523108 2.551740 5.811829 4.498507 3.545188 7.098667 1.383318 4.692927 5.647257 4.453012 6.118155 6.282934 5.237699 2.203223 1.358828 0.000000 6.497658 8.400181 7.245221 6.956411 7.261007 1.008691 6.773647 4.753185 4.485674 3.996796 2.060803 3.321280 2.621712 7.248759 8.211871 7.355158 0.000000 6.492889 8.446433 6.938563 7.261797 7.214008 1.008767 7.226173 4.753060 3.994687 4.487095 2.061047 2.620788 3.321371 7.406709 8.574801 7.909925 1.709569 0.000000 2.873854 5.574678 2.619208 4.220911 3.533061 4.557787 5.014256 2.162101 1.084335 3.416308 3.415521 2.143046 3.883518 4.455789 6.538633 6.155158 5.430959 4.703291 0.000000 2.891996 5.380857 4.216196 2.612886 3.755081 4.561194 3.012173 2.156635 3.413386 1.082816 3.417048 3.883835 2.146272 3.728916 5.219068 4.051456 4.708865 5.434011 4.307961 0.000000 4.880920 7.054459 4.976622 5.987715 5.533199 2.656857 6.264101 3.396682 2.142463 3.886718 2.166714 1.085663 3.418184 6.048236 7.641517 7.166931 3.647917 2.434345 2.466814 4.969484 0.000000 4.894681 6.914334 5.976750 4.985971 5.685341 2.657713 4.820855 3.395055 3.885060 2.142790 2.165790 3.418325 1.085800 5.543842 6.559354 5.476319 2.435703 3.648568 4.969285 2.471654 4.317075 0.000000 6.231976 2.480417 7.297895 6.425467 4.841626 8.598801 3.373563 6.480611 7.175404 6.435628 7.739935 7.766053 7.090282 3.504951 1.079991 2.207237 8.920844 9.308729 7.502299 6.187046 8.481798 7.355985 0.000000 5.221374 3.607672 6.597861 4.995511 4.477375 7.213535 2.129796 5.222124 6.241257 4.696774 6.344897 6.733644 5.335709 3.203235 2.165328 1.083304 7.323070 8.092608 6.876125 4.154638 7.657336 5.356360 2.657533 0.000000 2.297138 2.845775 2.464413 3.379515 1.014626 7.019722 3.261469 3.326946 3.701809 4.399456 5.745267 4.950253 5.492293 2.076018 4.255367 4.269644 7.724603 7.462652 3.398603 4.633682 5.547454 6.388281 5.212450 5.272234 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6394132 0.2958956 0.2428056</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="0.456261" y3="-1.821781" z3="0.186655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.330636" y3="0.970144" z3="-1.561402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.189554" y3="-3.00485" z3="-0.642613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.90819" y3="-1.974898" z3="1.570903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.728627" y3="-1.073266" z3="-0.68788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.241152" y3="1.799878" z3="-0.013124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.08139" y3="0.82384" z3="0.716712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.945009" y3="-0.750372" z3="0.143743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.8106" y3="-0.79551" z3="-0.959961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.185658" y3="0.141878" z3="1.197961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.172824" y3="0.949935" z3="0.048282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.911477" y3="0.042104" z3="-1.006022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.288345" y3="0.978798" z3="1.152022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.268277" y3="0.174375" z3="-0.392639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.515164" y3="2.274709" z3="-0.415429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.786538" y3="2.014668" z3="0.701894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.519386" y3="2.313401" z3="0.808925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.957221" y3="1.654126" z3="-0.708141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.627214" y3="-1.495213" z3="-1.76775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.51177" y3="0.171004" z3="2.045078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.586095" y3="0.001716" z3="-1.855681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.479664" y3="1.664781" z3="1.971654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.138064" y3="3.12749" z3="-0.641914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.72865" y3="2.668144" z3="1.563777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.737544" y3="-1.375812" z3="-1.656801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4563,-1.8218,.1867;3.3306,.9701,-1.5614;.1896,-3.0048,-.6426;.9082,-1.9749,1.5709;1.7286,-1.0733,-.6879;-4.2412,1.7999,-.0131;2.0814,.8238,.7167;-.945,-.7504,.1437;-1.8106,-.7955,-.96;-1.1857,.1419,1.198;-3.1728,.9499,.0483;-2.9115,.0421,-1.006;-2.2883,.9788,1.152;2.2683,.1744,-.3926;3.5152,2.2747,-.4154;2.7865,2.0147,.7019;-4.5194,2.3134,.8089;-4.9572,1.6541,-.7081;-1.6272,-1.4952,-1.7677;-.5118,.171,2.0451;-3.5861,.0017,-1.8557;-2.4797,1.6648,1.9717;4.1381,3.1275,-.6419;2.7287,2.6681,1.5638;1.7375,-1.3758,-1.6568;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.371794 0.000000 1.469173 5.148898 0.000000 1.464181 4.934861 2.544974 0.000000 1.715809 2.739525 2.470185 2.566741 0.000000 5.934814 7.772876 6.566036 6.578282 6.659468 0.000000 3.149812 2.602273 4.481705 3.152614 2.386699 6.438932 0.000000 1.764460 4.914146 2.643532 2.640189 2.818543 4.170484 3.459122 0.000000 2.739822 5.469148 2.997084 3.897185 3.560521 3.679690 4.536641 1.403371 0.000000 2.752199 5.356961 3.896257 3.000671 3.677775 3.681268 3.371984 1.401927 2.434313 0.000000 4.568569 6.699738 5.236721 5.246685 5.353457 1.366564 5.298062 2.804161 2.432855 2.433834 0.000000 4.029666 6.335115 4.362613 5.029781 4.782869 2.417365 5.339255 2.411840 1.384069 2.801062 1.415633 0.000000 4.038322 6.239847 5.022962 4.372370 4.871578 2.417683 4.394096 2.410644 2.799443 1.385086 1.414701 2.433690 0.000000 2.757467 1.768576 3.806711 3.213208 1.391042 6.720042 1.298996 3.386454 4.230812 3.802727 5.513755 5.217623 4.878102 0.000000 5.147875 1.746194 6.243800 5.366655 3.804587 7.781244 2.332910 5.418203 6.171428 5.408301 6.833684 6.828985 6.149553 2.442672 0.000000 4.518186 2.551388 5.809268 4.494442 3.547673 7.067235 1.384025 4.677758 5.638488 4.419476 6.088913 6.267006 5.199046 2.203015 1.359017 0.000000 6.499540 8.309370 7.250164 6.959073 7.262754 1.008406 6.767387 4.754507 4.486848 3.997574 2.061758 3.322378 2.622294 7.217448 8.127394 7.312812 0.000000 6.495258 8.359693 6.942596 7.264083 7.220778 1.008487 7.229219 4.754488 3.995666 4.488296 2.062070 2.621529 3.322525 7.382210 8.500124 7.879339 1.711090 0.000000 2.875277 5.540835 2.616407 4.219594 3.550469 4.557302 5.030338 2.161943 1.084314 3.416208 3.415498 2.143105 3.883670 4.455705 6.518062 6.156266 5.432260 4.704258 0.000000 2.891715 5.330048 4.219193 2.616491 3.746552 4.560451 2.985838 2.156781 3.413411 1.082858 3.416890 3.883867 2.146229 3.697450 5.166805 4.010247 4.709450 5.435246 4.307917 0.000000 4.882307 6.990395 4.976595 5.987243 5.546676 2.656596 6.278015 3.396861 2.142490 3.886705 2.166792 1.085661 3.418351 6.036884 7.593991 7.155670 3.648978 2.434603 2.466929 4.969512 0.000000 4.895099 6.835539 5.980349 4.988529 5.681526 2.657147 4.804713 3.395495 3.885234 2.142962 2.165834 3.418494 1.085805 5.509459 6.481369 5.428406 2.435798 3.649616 4.969443 2.471714 4.317229 0.000000 6.223944 2.480229 7.293581 6.431408 4.842917 8.507008 3.373807 6.441482 7.132860 6.375032 7.659452 7.703779 7.009551 3.504159 1.080063 2.206992 8.815844 9.214086 7.474979 6.130391 8.420589 7.263923 0.000000 5.217244 3.607261 6.595303 4.987179 4.479749 7.198516 2.130239 5.215219 6.242671 4.673076 6.330589 6.731343 5.309770 3.202871 2.165791 1.083154 7.295866 8.078517 6.885212 4.119184 7.660191 5.319740 2.657540 0.000000 2.288865 2.837351 2.465485 3.385972 1.015097 6.966454 3.254269 3.290778 3.662194 4.358688 5.694569 4.903814 5.444397 2.069509 4.245850 4.261360 7.670676 7.409477 3.368703 4.599562 5.502569 6.340011 5.203098 5.263838 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6314189 0.3000086 0.2449376</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="0.451391" y3="-1.802888" z3="0.182121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.400151" y3="0.934505" z3="-1.54405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.189756" y3="-2.989897" z3="-0.643075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.904125" y3="-1.951761" z3="1.56679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.704382" y3="-1.041905" z3="-0.703563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.263721" y3="1.79963" z3="-0.009015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.067299" y3="0.856163" z3="0.690459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.955199" y3="-0.73769" z3="0.140541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.817073" y3="-0.780074" z3="-0.965578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.204224" y3="0.143575" z3="1.201397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.192962" y3="0.948115" z3="0.053043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.923344" y3="0.051174" z3="-1.007611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.312502" y3="0.973901" z3="1.159107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.27688" y3="0.18499" z3="-0.403745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.57638" y3="2.253817" z3="-0.4122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.804025" y3="2.027949" z3="0.682644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.565293" y3="2.263183" z3="0.835019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.99372" y3="1.614378" z3="-0.680666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.627326" y3="-1.472377" z3="-1.778375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.533467" y3="0.168935" z3="2.051124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.595499" y3="0.01336" z3="-1.859354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.510378" y3="1.651833" z3="1.983845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.227887" y3="3.087208" z3="-0.629807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.732655" y3="2.695765" z3="1.532612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.792256" y3="-1.4126" z3="-1.643413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4514,-1.8029,.1821;3.4002,.9345,-1.544;.1898,-2.9899,-.6431;.9041,-1.9518,1.5668;1.7044,-1.0419,-.7036;-4.2637,1.7996,-.009;2.0673,.8562,.6905;-.9552,-.7377,.1405;-1.8171,-.7801,-.9656;-1.2042,.1436,1.2014;-3.193,.9481,.053;-2.9233,.0512,-1.0076;-2.3125,.9739,1.1591;2.2769,.185,-.4037;3.5764,2.2538,-.4122;2.804,2.0279,.6826;-4.5653,2.2632,.835;-4.9937,1.6144,-.6807;-1.6273,-1.4724,-1.7784;-.5335,.1689,2.0511;-3.5955,.0134,-1.8594;-2.5104,1.6518,1.9838;4.2279,3.0872,-.6298;2.7327,2.6958,1.5326;1.7923,-1.4126,-1.6434;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.378148 0.000000 1.469147 5.149692 0.000000 1.464391 4.923211 2.543925 0.000000 1.712752 2.736467 2.468283 2.573471 0.000000 5.936914 7.863823 6.570773 6.577441 6.646425 0.000000 3.152796 2.603011 4.482818 3.163126 2.382787 6.439037 0.000000 1.764900 4.960157 2.645262 2.639175 2.806854 4.172131 3.460964 0.000000 2.740308 5.522123 3.002447 3.897520 3.540883 3.681844 4.528585 1.402898 0.000000 2.751127 5.418794 3.894086 2.994842 3.673449 3.683495 3.386990 1.401448 2.434028 0.000000 4.567930 6.783807 5.237872 5.242789 5.340095 1.369472 5.299538 2.803066 2.432550 2.433327 0.000000 4.030117 6.407389 4.367196 5.028799 4.764779 2.418863 5.332726 2.411256 1.384405 2.800648 1.414985 0.000000 4.037841 6.320049 5.022037 4.367195 4.865015 2.419419 4.406376 2.410247 2.799315 1.385464 1.413949 2.432945 0.000000 2.761758 1.767430 3.807003 3.214524 1.386693 6.748506 1.300646 3.404984 4.243519 3.833573 5.541677 5.236878 4.911956 0.000000 5.155156 1.747204 6.246524 5.361365 3.801454 7.863588 2.333799 5.458007 6.212894 5.469094 6.909797 6.888582 6.227850 2.443116 0.000000 4.523353 2.551304 5.811257 4.497713 3.543274 7.105178 1.384163 4.698340 5.652980 4.459376 6.125871 6.290259 5.245653 2.203320 1.358762 0.000000 6.490480 8.418649 7.238101 6.943758 7.252563 1.009069 6.781731 4.745558 4.478423 3.990458 2.055281 3.314251 2.615788 7.257324 8.236655 7.374646 0.000000 6.486242 8.465503 6.933195 7.249344 7.205618 1.009125 7.232763 4.745130 3.988190 4.479476 2.055471 2.614757 3.314197 7.414948 8.598114 7.926820 1.703466 0.000000 2.876429 5.578845 2.625559 4.222344 3.527152 4.559303 5.016721 2.161887 1.084401 3.416044 3.415273 2.143583 3.883625 4.458620 6.544425 6.160014 5.423641 4.697407 0.000000 2.889845 5.383747 4.214260 2.607413 3.749988 4.562689 3.014577 2.156422 3.413028 1.082864 3.416485 3.883458 2.146772 3.731580 5.225470 4.058019 4.703234 5.426402 4.307609 0.000000 4.883000 7.063076 4.982674 5.987218 5.526135 2.657261 6.267307 3.396297 2.142702 3.886302 2.166348 1.085674 3.417576 6.052527 7.651780 7.174554 3.641682 2.430553 2.467322 4.969113 0.000000 4.894219 6.920618 5.978051 4.981832 5.678256 2.658486 4.822972 3.395022 3.885092 2.143153 2.165442 3.417815 1.085790 5.547076 6.569021 5.484293 2.432330 3.642528 4.969383 2.472183 4.316510 0.000000 6.231708 2.480950 7.296429 6.423677 4.839741 8.611076 3.374730 6.487500 7.184021 6.444076 7.753128 7.778197 7.102321 3.504340 1.079979 2.207247 8.952360 9.338621 7.509496 6.194691 8.495039 7.368561 0.000000 5.221673 3.607414 6.597477 4.994415 4.475266 7.220038 2.129801 5.227499 6.246794 4.703445 6.352664 6.740691 5.343962 3.203310 2.165522 1.083290 7.343964 8.109554 6.880805 4.161884 7.664611 5.364961 2.658007 0.000000 2.298439 2.846770 2.461006 3.374149 1.014127 7.047307 3.266481 3.344623 3.726501 4.415147 5.770905 4.978330 5.513488 2.079406 4.259295 4.274528 7.750641 7.492593 3.422766 4.643259 5.577445 6.407840 5.216125 5.277324 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6407266 0.2953682 0.2425916</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="0.460849" y3="-1.85195" z3="0.197468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.114509" y3="1.050217" z3="-1.597822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.201785" y3="-3.031981" z3="-0.636734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.877121" y3="-2.013481" z3="1.59184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.748349" y3="-1.115421" z3="-0.652874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.167713" y3="1.875058" z3="-0.066985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.162696" y3="0.73425" z3="0.802482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.93208" y3="-0.759244" z3="0.129935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.803647" y3="-0.806616" z3="-0.966862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.143638" y3="0.161679" z3="1.164719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.1216" y3="0.984636" z3="0.015719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.889916" y3="0.052365" z3="-1.020085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.230199" y3="1.022374" z3="1.109182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.255092" y3="0.150183" z3="-0.359279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.364726" y3="2.318216" z3="-0.426497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.793737" y3="1.970864" z3="0.757264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.474384" y3="2.295723" z3="0.798259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.929739" y3="1.623983" z3="-0.680157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.640846" y3="-1.527764" z3="-1.760337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.466761" y3="0.188723" z3="2.009807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.574254" y3="0.006073" z3="-1.861711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.400404" y3="1.729609" z3="1.915294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="3.916141" y3="3.211668" z3="-0.680377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.801119" y3="2.582125" z3="1.650905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.711537" y3="-1.371999" z3="-1.634904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4608,-1.8519,.1975;3.1145,1.0502,-1.5978;.2018,-3.032,-.6367;.8771,-2.0135,1.5918;1.7483,-1.1154,-.6529;-4.1677,1.8751,-.067;2.1627,.7342,.8025;-.9321,-.7592,.1299;-1.8036,-.8066,-.9669;-1.1436,.1617,1.1647;-3.1216,.9846,.0157;-2.8899,.0524,-1.0201;-2.2302,1.0224,1.1092;2.2551,.1502,-.3593;3.3647,2.3182,-.4265;2.7937,1.9709,.7573;-4.4744,2.2957,.7983;-4.9297,1.624,-.6802;-1.6408,-1.5278,-1.7603;-.4668,.1887,2.0098;-3.5743,.0061,-1.8617;-2.4004,1.7296,1.9153;3.9161,3.2117,-.6804;2.8011,2.5821,1.6509;1.7115,-1.372,-1.6349;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.322911 0.000000 1.468155 5.106074 0.000000 1.464120 4.956420 2.541646 0.000000 1.709741 2.729342 2.462788 2.569882 0.000000 5.948455 7.486961 6.595161 6.582005 6.654774 0.000000 3.154482 2.601393 4.483415 3.134615 2.389775 6.490878 0.000000 1.771671 4.757539 2.653067 2.642628 2.815022 4.177038 3.501497 0.000000 2.752513 5.294733 3.013800 3.897435 3.579193 3.686456 4.608331 1.401726 0.000000 2.750392 5.152955 3.905747 2.999537 3.646672 3.687519 3.375040 1.401297 2.432456 0.000000 4.573095 6.441807 5.253931 5.240481 5.345433 1.376242 5.348409 2.801457 2.431265 2.431007 0.000000 4.041841 6.114132 4.383921 5.027966 4.797090 2.421440 5.414389 2.411302 1.385880 2.799073 1.412691 0.000000 4.041621 5.991206 5.039897 4.370906 4.848077 2.421652 4.413004 2.412095 2.799484 1.387262 1.411270 2.431033 0.000000 2.745508 1.755747 3.797265 3.222904 1.394539 6.656804 1.303594 3.350291 4.214021 3.724790 5.453967 5.188192 4.799471 0.000000 5.119778 1.744258 6.218763 5.387529 3.801813 7.554023 2.337566 5.314407 6.063715 5.244804 6.636748 6.678845 5.944804 2.436427 0.000000 4.513275 2.548905 5.804301 4.499438 3.550561 7.010731 1.389055 4.661411 5.641183 4.352251 6.042661 6.256479 5.124784 2.202655 1.359401 0.000000 6.474617 8.055047 7.232578 6.916474 7.243210 1.009779 6.818288 4.725188 4.457914 3.972695 2.039937 3.293869 2.598934 7.157449 7.934241 7.275493 0.000000 6.473854 8.116727 6.929100 7.218916 7.218167 1.009803 7.300170 4.724119 3.970198 4.458303 2.040190 2.597386 3.294114 7.341447 8.327332 7.863752 1.686504 0.000000 2.890540 5.411636 2.630673 4.220565 3.589310 4.564175 5.113871 2.160116 1.084510 3.414292 3.414551 2.145916 3.883900 4.467304 6.451856 6.184193 5.403185 4.681573 0.000000 2.882600 5.155837 4.221856 2.613507 3.700996 4.566600 2.944363 2.156173 3.411527 1.083082 3.414387 3.882077 2.148444 3.608675 5.015038 3.921191 4.687039 5.405003 4.305670 0.000000 4.896379 6.774912 4.998881 5.985011 5.572175 2.658258 6.367163 3.396093 2.143891 3.884764 2.164999 1.085723 3.415488 6.021573 7.453542 7.160360 3.623282 2.418893 2.470020 4.967748 0.000000 4.895433 6.574027 5.996413 4.985731 5.648171 2.659693 4.801143 3.396744 3.885277 2.145047 2.164138 3.416024 1.085803 5.416817 6.250373 5.327133 2.422735 3.625611 4.969675 2.474315 4.314425 0.000000 6.192729 2.481167 7.265088 6.457616 4.839812 8.216536 3.378023 6.319019 6.996045 6.189360 7.414447 7.511259 6.765576 3.497839 1.080171 2.205946 8.568910 8.987232 7.382996 5.965326 8.232704 6.988043 0.000000 5.220189 3.605439 6.596061 4.982455 4.481916 7.212192 2.131209 5.235922 6.288095 4.653606 6.348576 6.776560 5.295323 3.202082 2.168617 1.082723 7.330892 8.131301 6.946857 4.066476 7.721393 5.277550 2.659789 0.000000 2.269837 2.799435 2.455857 3.394058 1.015663 6.896907 3.252796 3.237103 3.622493 4.282766 5.624722 4.855943 5.366592 2.059056 4.220305 4.250690 7.591975 7.348061 3.358343 4.523798 5.467185 6.255553 5.175075 5.255363 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6090987 0.3127002 0.2515099</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="0.456582" y3="-1.829729" z3="0.1905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.261546" y3="0.99666" z3="-1.576606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.194634" y3="-3.012326" z3="-0.640196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.893607" y3="-1.985629" z3="1.579242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.730801" y3="-1.082749" z3="-0.676227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.217569" y3="1.830555" z3="-0.034215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.111442" y3="0.79412" z3="0.748713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.942759" y3="-0.751155" z3="0.137546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.809635" y3="-0.796595" z3="-0.964124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.173905" y3="0.150306" z3="1.185536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.157539" y3="0.96348" z3="0.03612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.905981" y3="0.048191" z3="-1.012249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.271488" y3="0.995363" z3="1.136451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.265909" y3="0.16735" z3="-0.381196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.471467" y3="2.288554" z3="-0.421542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.795414" y3="1.999463" z3="0.721512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.514571" y3="2.294541" z3="0.81128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.957358" y3="1.631887" z3="-0.691256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.632837" y3="-1.503368" z3="-1.767351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.499742" y3="0.177665" z3="2.032615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.583793" y3="0.005897" z3="-1.859306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.45605" y3="1.688173" z3="1.951874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.073024" y3="3.153744" z3="-0.658535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.760788" y3="2.638198" z3="1.595426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.740495" y3="-1.383309" z3="-1.645761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4566,-1.8297,.1905;3.2615,.9967,-1.5766;.1946,-3.0123,-.6402;.8936,-1.9856,1.5792;1.7308,-1.0827,-.6762;-4.2176,1.8306,-.0342;2.1114,.7941,.7487;-.9428,-.7512,.1375;-1.8096,-.7966,-.9641;-1.1739,.1503,1.1855;-3.1575,.9635,.0361;-2.906,.0482,-1.0122;-2.2715,.9954,1.1365;2.2659,.1673,-.3812;3.4715,2.2886,-.4215;2.7954,1.9995,.7215;-4.5146,2.2945,.8113;-4.9574,1.6319,-.6913;-1.6328,-1.5034,-1.7674;-.4997,.1777,2.0326;-3.5838,.0059,-1.8593;-2.456,1.6882,1.9519;4.073,3.1537,-.6585;2.7608,2.6382,1.5954;1.7405,-1.3833,-1.6458;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.356485 0.000000 1.468744 5.133690 0.000000 1.464206 4.945761 2.543340 0.000000 1.712551 2.734557 2.466653 2.569675 0.000000 5.941032 7.681895 6.579380 6.579561 6.654519 0.000000 3.151944 2.602089 4.482438 3.146411 2.387044 6.460925 0.000000 1.767564 4.865115 2.647912 2.640957 2.814267 4.173621 3.477002 0.000000 2.745225 5.413665 3.005242 3.897439 3.563629 3.683042 4.564978 1.402574 0.000000 2.751204 5.293295 3.899799 2.998638 3.663864 3.684416 3.376213 1.401550 2.433477 0.000000 4.570309 6.618658 5.244187 5.243115 5.346995 1.371287 5.319646 2.802769 2.432118 2.432533 0.000000 4.034851 6.265500 4.372528 5.028829 4.784525 2.419429 5.369538 2.411478 1.384903 2.800139 1.414254 0.000000 4.039596 6.162398 5.029891 4.370378 4.860316 2.419759 4.404647 2.411153 2.799435 1.386081 1.413093 2.432412 0.000000 2.754782 1.762967 3.803630 3.218982 1.391449 6.702397 1.301304 3.377616 4.228363 3.779849 5.497432 5.211610 4.855598 0.000000 5.140466 1.745632 6.235766 5.377466 3.802692 7.712396 2.335058 5.388673 6.140243 5.360437 6.775618 6.785279 6.089435 2.440186 0.000000 4.518276 2.550342 5.808299 4.498169 3.547831 7.055606 1.386149 4.677697 5.644978 4.403429 6.081174 6.270510 5.182073 2.202948 1.359115 0.000000 6.489017 8.237384 7.241977 6.939598 7.254201 1.009137 6.794059 4.742154 4.474804 3.987213 2.052836 3.310425 2.612474 7.205682 8.080637 7.316489 0.000000 6.486218 8.290823 6.936450 7.243989 7.218098 1.009188 7.262458 4.741604 3.984990 4.475707 2.053093 2.611374 3.310524 7.376760 8.458668 7.889011 1.700819 0.000000 2.881903 5.499227 2.624325 4.220803 3.561113 4.560662 5.062475 2.161172 1.084416 3.415377 3.415049 2.144390 3.883761 4.462392 6.499523 6.170386 5.420133 4.694704 0.000000 2.887485 5.276790 4.219255 2.612816 3.728510 4.563559 2.974341 2.156445 3.412542 1.082953 3.415755 3.883033 2.147283 3.670887 5.123401 3.986977 4.700179 5.422598 4.306915 0.000000 4.888339 6.922441 4.987224 5.986393 5.552453 2.657444 6.313380 3.396411 2.143125 3.885805 2.165940 1.085690 3.416980 6.035718 7.553436 7.164441 3.638169 2.427935 2.468312 4.968694 0.000000 4.895048 6.754203 5.986621 4.985567 5.666978 2.658528 4.807173 3.395903 3.885224 2.143876 2.165036 3.417310 1.085800 5.482062 6.413191 5.402644 2.430257 3.639484 4.969532 2.472912 4.315895 0.000000 6.215667 2.480799 7.284412 6.444338 4.840887 8.418701 3.375792 6.406251 7.092548 6.320720 7.586886 7.646966 6.937825 3.501589 1.080088 2.206623 8.754734 9.157779 7.448154 6.083545 8.365263 7.182683 0.000000 5.219728 3.606548 6.596330 4.986622 4.479590 7.211483 2.130539 5.227752 6.264013 4.673267 6.345291 6.754286 5.313508 3.202659 2.166904 1.083008 7.325561 8.112420 6.911207 4.108091 7.688816 5.314603 2.658588 0.000000 2.284640 2.825355 2.460598 3.388311 1.015099 6.958773 3.257653 3.283238 3.662278 4.343034 5.685673 4.903088 5.430911 2.068751 4.239995 4.261453 7.660906 7.407004 3.377656 4.581020 5.506680 6.323603 5.196167 5.264865 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6239698 0.3036611 0.2469213</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="0.450659" y3="-1.797584" z3="0.179507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.420508" y3="0.924373" z3="-1.537789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.190273" y3="-2.987182" z3="-0.642299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.90651" y3="-1.941766" z3="1.563682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.694635" y3="-1.031837" z3="-0.711471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.266872" y3="1.802321" z3="-0.00803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.056787" y3="0.866003" z3="0.679066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.957812" y3="-0.734998" z3="0.139449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.819439" y3="-0.776856" z3="-0.966722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.208011" y3="0.143603" z3="1.202008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.197175" y3="0.948517" z3="0.054629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.92648" y3="0.053597" z3="-1.007427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.31718" y3="0.972854" z3="1.16099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.276078" y3="0.187899" z3="-0.409324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.5915" y3="2.247457" z3="-0.408847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.803112" y3="2.031386" z3="0.676385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.574501" y3="2.250411" z3="0.842377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-5.001549" y3="1.604561" z3="-0.671205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.628843" y3="-1.467455" z3="-1.7808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.537473" y3="0.167944" z3="2.051907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.598237" y3="0.016925" z3="-1.859544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.515768" y3="1.649102" z3="1.986929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.251971" y3="3.075019" z3="-0.621402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.725785" y3="2.703316" z3="1.522679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.814002" y3="-1.42832" z3="-1.6365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4507,-1.7976,.1795;3.4205,.9244,-1.5378;.1903,-2.9872,-.6423;.9065,-1.9418,1.5637;1.6946,-1.0318,-.7115;-4.2669,1.8023,-.008;2.0568,.866,.6791;-.9578,-.735,.1394;-1.8194,-.7769,-.9667;-1.208,.1436,1.202;-3.1972,.9485,.0546;-2.9265,.0536,-1.0074;-2.3172,.9729,1.161;2.2761,.1879,-.4093;3.5915,2.2475,-.4088;2.8031,2.0314,.6764;-4.5745,2.2504,.8424;-5.0015,1.6046,-.6712;-1.6288,-1.4675,-1.7808;-.5375,.1679,2.0519;-3.5982,.0169,-1.8595;-2.5158,1.6491,1.9869;4.252,3.075,-.6214;2.7258,2.7033,1.5227;1.814,-1.4283,-1.6365;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.379287 0.000000 1.469119 5.151367 0.000000 1.464421 4.914678 2.544060 0.000000 1.711048 2.736457 2.468048 2.573992 0.000000 5.937136 7.887126 6.573262 6.576652 6.638286 0.000000 3.150222 2.603380 4.480727 3.160578 2.380450 6.429421 0.000000 1.764789 4.973563 2.646046 2.638262 2.801366 4.172483 3.455748 0.000000 2.740268 5.538713 3.004951 3.897533 3.532547 3.682550 4.520258 1.402772 0.000000 2.750436 5.435005 3.893389 2.991784 3.669934 3.684042 3.384410 1.401275 2.434025 0.000000 4.567642 6.806622 5.239297 5.241299 5.332778 1.370094 5.291582 2.802885 2.432741 2.433339 0.000000 4.029982 6.428359 4.369646 5.028309 4.756098 2.419396 5.323271 2.410988 1.384504 2.800507 1.414963 0.000000 4.037272 6.340885 5.022057 4.364557 4.859996 2.419901 4.401733 2.410018 2.799356 1.385495 1.413867 2.432758 0.000000 2.760619 1.767922 3.806047 3.209975 1.384602 6.751118 1.300964 3.407482 4.244373 3.838910 5.545294 5.238547 4.917323 0.000000 5.154939 1.747655 6.246942 5.352535 3.800454 7.881168 2.333948 5.467349 6.223821 5.482368 6.927349 6.903288 6.245118 2.443791 0.000000 4.521275 2.551318 5.809637 4.491139 3.540932 7.106727 1.383881 4.699546 5.652787 4.464203 6.128836 6.290874 5.250974 2.203401 1.358666 0.000000 6.486747 8.446522 7.234619 6.938020 7.244975 1.009263 6.776226 4.742069 4.475216 3.987635 2.052438 3.311153 2.613267 7.262999 8.261304 7.382730 0.000000 6.482660 8.493802 6.931086 7.244055 7.196604 1.009287 7.224182 4.741573 3.985512 4.475965 2.052558 2.612364 3.310866 7.418853 8.621058 7.931640 1.700124 0.000000 2.876825 5.592481 2.629627 4.223571 3.518343 4.559972 5.007978 2.161975 1.084424 3.416102 3.415462 2.143727 3.883690 4.457528 6.552466 6.158074 5.420377 4.695065 0.000000 2.888873 5.396640 4.212265 2.602754 3.749406 4.563216 3.016980 2.156266 3.412947 1.082839 3.416493 3.883291 2.146851 3.738199 5.237185 4.064971 4.700769 5.422839 4.307582 0.000000 4.883005 7.084474 4.985896 5.987295 5.516564 2.657596 6.256579 3.396058 2.142743 3.886172 2.166281 1.085683 3.417387 6.053095 7.666297 7.173999 3.638946 2.429408 2.467407 4.968957 0.000000 4.893476 6.941775 5.977510 4.978500 5.674178 2.658891 4.819959 3.394752 3.885126 2.143095 2.165391 3.417672 1.085782 5.553281 6.587601 5.491279 2.431040 3.639611 4.969441 2.472185 4.316375 0.000000 6.231668 2.481204 7.297130 6.413644 4.838837 8.635199 3.374878 6.498997 7.198486 6.459831 7.776169 7.797959 7.123887 3.504938 1.079935 2.207400 8.984945 9.369758 7.520788 6.207773 8.515321 7.391814 0.000000 5.219042 3.607456 6.595280 4.988810 4.472814 7.214715 2.129544 5.225343 6.242417 4.704222 6.349484 6.735766 5.343858 3.203466 2.165193 1.083366 7.345891 8.107532 6.875397 4.166179 7.658289 5.366635 2.657911 0.000000 2.300639 2.850573 2.460687 3.365759 1.013472 7.075732 3.268747 3.364170 3.751653 4.434031 5.798376 5.006394 5.536990 2.081258 4.263562 4.277539 7.777587 7.522094 3.446091 4.656376 5.606320 6.430138 5.220553 5.280357 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6435477 0.2944356 0.2421080</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="0.457186" y3="-1.830643" z3="0.187818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.286536" y3="0.98405" z3="-1.566795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.18492" y3="-3.010016" z3="-0.644926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.900617" y3="-1.991683" z3="1.573876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.742188" y3="-1.091882" z3="-0.678875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.217066" y3="1.820363" z3="-0.025899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.092571" y3="0.79574" z3="0.737828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.936697" y3="-0.74973" z3="0.140148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.805472" y3="-0.797095" z3="-0.960563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.168422" y3="0.151146" z3="1.189064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.154947" y3="0.961973" z3="0.040366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.902003" y3="0.046166" z3="-1.008701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.266732" y3="0.993892" z3="1.140834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.265276" y3="0.159883" z3="-0.383901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.466679" y3="2.286633" z3="-0.41687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.772315" y3="2.000998" z3="0.715481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.502288" y3="2.311546" z3="0.807399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.947492" y3="1.644834" z3="-0.698819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.628961" y3="-1.504115" z3="-1.763716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.491836" y3="0.181721" z3="2.033921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.579856" y3="0.003184" z3="-1.85564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.451449" y3="1.686277" z3="1.956512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.066513" y3="3.153626" z3="-0.650892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.720421" y3="2.646162" z3="1.584267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.730481" y3="-1.373742" z3="-1.653668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4572,-1.8306,.1878;3.2865,.984,-1.5668;.1849,-3.01,-.6449;.9006,-1.9917,1.5739;1.7422,-1.0919,-.6789;-4.2171,1.8204,-.0259;2.0926,.7957,.7378;-.9367,-.7497,.1401;-1.8055,-.7971,-.9606;-1.1684,.1511,1.1891;-3.1549,.962,.0404;-2.902,.0462,-1.0087;-2.2667,.9939,1.1408;2.2653,.1599,-.3839;3.4667,2.2866,-.4169;2.7723,2.001,.7155;-4.5023,2.3115,.8074;-4.9475,1.6448,-.6988;-1.629,-1.5041,-1.7637;-.4918,.1817,2.0339;-3.5799,.0032,-1.8556;-2.4514,1.6863,1.9565;4.0665,3.1536,-.6509;2.7204,2.6462,1.5843;1.7305,-1.3737,-1.6537;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.359632 0.000000 1.469187 5.140275 0.000000 1.464145 4.940790 2.544072 0.000000 1.717019 2.735491 2.470925 2.567639 0.000000 5.934993 7.705700 6.564543 6.578879 6.664852 0.000000 3.142433 2.602365 4.476038 3.144751 2.385987 6.437751 0.000000 1.764526 4.873946 2.642585 2.640785 2.822107 4.170584 3.452849 0.000000 2.739820 5.428493 2.993042 3.895296 3.571013 3.679738 4.540528 1.403060 0.000000 2.751832 5.304256 3.897177 3.003451 3.675046 3.681936 3.354577 1.401963 2.434315 0.000000 4.568145 6.638988 5.234599 5.246269 5.358877 1.367230 5.296275 2.803662 2.432543 2.433769 0.000000 4.029667 6.284036 4.359091 5.028166 4.792959 2.417243 5.343968 2.411583 1.384121 2.801159 1.415353 0.000000 4.038064 6.178198 5.023027 4.374161 4.871676 2.418289 4.382373 2.410515 2.799333 1.385219 1.414558 2.433568 0.000000 2.749226 1.766766 3.800562 3.213163 1.388361 6.701202 1.300930 3.369667 4.221295 3.776847 5.495650 5.206158 4.853811 0.000000 5.135626 1.746855 6.235098 5.371381 3.802221 7.707801 2.333294 5.377685 6.131929 5.350092 6.768288 6.777173 6.080265 2.442852 0.000000 4.507740 2.550959 5.801342 4.492393 3.545602 7.030911 1.383906 4.653416 5.620905 4.378999 6.055393 6.244362 5.156276 2.203505 1.358656 0.000000 6.491378 8.250141 7.238659 6.949579 7.265385 1.008463 6.767176 4.746586 4.479080 3.990948 2.055484 3.315279 2.616315 7.200609 8.062499 7.281809 0.000000 6.486571 8.305976 6.929082 7.251881 7.227851 1.008541 7.235150 4.745975 3.987960 4.480689 2.055701 2.614534 3.315799 7.370771 8.443321 7.856368 1.706284 0.000000 2.875259 5.512881 2.609519 4.216160 3.565314 4.557460 5.039529 2.161717 1.084476 3.416269 3.415397 2.143375 3.883709 4.453971 6.492250 6.148452 5.424565 4.697077 0.000000 2.891081 5.280624 4.221540 2.621880 3.737940 4.561287 2.955678 2.156822 3.413305 1.082814 3.416902 3.883919 2.146504 3.667152 5.109488 3.962667 4.703640 5.427839 4.307800 0.000000 4.882248 6.942109 4.971794 5.984622 5.559505 2.656337 6.287340 3.396518 2.142440 3.886789 2.166717 1.085651 3.418282 6.029605 7.545718 7.138067 3.642965 2.429749 2.467061 4.969550 0.000000 4.894605 6.769881 5.981060 4.991006 5.678910 2.658069 4.788148 3.395259 3.885067 2.142840 2.165904 3.418398 1.085748 5.482236 6.404499 5.378375 2.432563 3.644547 4.969424 2.471793 4.317245 0.000000 6.210766 2.480787 7.284043 6.437911 4.840208 8.413435 3.374110 6.394845 7.084088 6.309110 7.578303 7.638361 6.927101 3.504032 1.079928 2.206916 8.732701 9.139531 7.441193 6.067865 8.357252 7.171855 0.000000 5.207119 3.607256 6.587140 4.982108 4.477916 7.169609 2.129487 5.195390 6.230240 4.637282 6.303973 6.715290 5.272412 3.203503 2.165805 1.083384 7.272071 8.063003 6.881200 4.073605 7.649300 5.273347 2.658086 0.000000 2.284975 2.826311 2.466519 3.389331 1.014792 6.944440 3.249156 3.274295 3.649093 4.337055 5.673864 4.887948 5.421498 2.061630 4.235847 4.252899 7.647589 7.390458 3.363772 4.577824 5.489663 6.315509 5.192270 5.255838 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6258984 0.3038104 0.2469221</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="0.452661" y3="-1.816244" z3="0.185253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.345514" y3="0.960122" z3="-1.558355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.187309" y3="-3.000723" z3="-0.64223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.901484" y3="-1.968074" z3="1.570657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.715383" y3="-1.060956" z3="-0.692822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.237431" y3="1.817608" z3="-0.020094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.076261" y3="0.830094" z3="0.710423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.94842" y3="-0.74431" z3="0.140976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.81162" y3="-0.786496" z3="-0.964103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.190099" y3="0.144288" z3="1.197582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.174238" y3="0.957117" z3="0.046645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.911981" y3="0.052366" z3="-1.009354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.292463" y3="0.982109" z3="1.151859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.269247" y3="0.1745" z3="-0.396426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.52607" y3="2.270184" z3="-0.416342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.788002" y3="2.016497" z3="0.695854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.538653" y3="2.278653" z3="0.825537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.972668" y3="1.625584" z3="-0.684177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.627574" y3="-1.484481" z3="-1.773368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.51823" y3="0.169487" z3="2.046352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.585189" y3="0.014884" z3="-1.860299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.484697" y3="1.665685" z3="1.973263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.155648" y3="3.118278" z3="-0.641339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.726415" y3="2.673576" z3="1.555018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.78175" y3="-1.41046" z3="-1.642259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4527,-1.8162,.1853;3.3455,.9601,-1.5584;.1873,-3.0007,-.6422;.9015,-1.9681,1.5707;1.7154,-1.061,-.6928;-4.2374,1.8176,-.0201;2.0763,.8301,.7104;-.9484,-.7443,.141;-1.8116,-.7865,-.9641;-1.1901,.1443,1.1976;-3.1742,.9571,.0466;-2.912,.0524,-1.0094;-2.2925,.9821,1.1519;2.2692,.1745,-.3964;3.5261,2.2702,-.4163;2.788,2.0165,.6959;-4.5387,2.2787,.8255;-4.9727,1.6256,-.6842;-1.6276,-1.4845,-1.7734;-.5182,.1695,2.0464;-3.5852,.0149,-1.8603;-2.4847,1.6657,1.9733;4.1556,3.1183,-.6413;2.7264,2.6736,1.555;1.7817,-1.4105,-1.6423;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.372296 0.000000 1.469058 5.147993 0.000000 1.464185 4.933390 2.544264 0.000000 1.713459 2.737011 2.469871 2.570726 0.000000 5.936667 7.784766 6.571278 6.578018 6.646404 0.000000 3.148807 2.602935 4.480286 3.154338 2.382310 6.432071 0.000000 1.764662 4.922467 2.644748 2.638888 2.809151 4.172165 3.457125 0.000000 2.740141 5.477212 3.000354 3.896418 3.548052 3.681993 4.531338 1.402888 0.000000 2.750847 5.369596 3.895287 2.995994 3.669887 3.683608 3.372945 1.401582 2.434242 0.000000 4.567838 6.714402 5.238229 5.243173 5.341144 1.369408 5.293814 2.803215 2.432802 2.433547 0.000000 4.029840 6.346784 4.365974 5.028037 4.769924 2.418995 5.333390 2.411125 1.384388 2.800696 1.415093 0.000000 4.037427 6.255599 5.023044 4.368097 4.862076 2.419594 4.393599 2.410157 2.799370 1.385366 1.414090 2.432914 0.000000 2.757063 1.767946 3.804855 3.214158 1.385989 6.721479 1.300832 3.389158 4.230750 3.809048 5.517275 5.218785 4.884528 0.000000 5.148461 1.747300 6.243461 5.366512 3.801516 7.786770 2.333540 5.423914 6.175296 5.419081 6.843437 6.835121 6.162281 2.443746 0.000000 4.517127 2.551118 5.807457 4.494556 3.542548 7.064620 1.383597 4.678760 5.636378 4.425177 6.090326 6.265409 5.204712 2.203437 1.358706 0.000000 6.487786 8.341556 7.236082 6.941541 7.250612 1.009153 6.772641 4.743069 4.476010 3.988326 2.052988 3.311985 2.613979 7.229672 8.159785 7.332491 0.000000 6.483540 8.390422 6.930357 7.245987 7.207468 1.009185 7.229461 4.742557 3.986065 4.476951 2.053120 2.612889 3.311886 7.391467 8.527356 7.892104 1.701207 0.000000 2.876394 5.545622 2.621500 4.220486 3.538688 4.559508 5.024427 2.161901 1.084419 3.416258 3.415555 2.143669 3.883696 4.453470 6.519132 6.152334 5.421242 4.695583 0.000000 2.889541 5.342989 4.216218 2.609798 3.742471 4.562779 2.992071 2.156512 3.413151 1.082798 3.416660 3.883439 2.146712 3.706375 5.180169 4.020754 4.701359 5.423839 4.307727 0.000000 4.882781 7.001378 4.980895 5.986135 5.533217 2.657365 6.270980 3.396178 2.142643 3.886365 2.166361 1.085689 3.417566 6.036788 7.598776 7.152478 3.639706 2.429551 2.467369 4.969110 0.000000 4.893760 6.852847 5.979614 4.983224 5.673028 2.658689 4.805758 3.394922 3.885144 2.142968 2.165500 3.417803 1.085787 5.517159 6.496534 5.436562 2.431407 3.640549 4.969451 2.472032 4.316529 0.000000 6.224538 2.480902 7.293140 6.430668 4.839787 8.515953 3.374448 6.448497 7.138609 6.387743 7.672755 7.712758 7.025447 3.504900 1.079933 2.207366 8.857064 9.249656 7.477469 6.145257 8.428373 7.282881 0.000000 5.215812 3.607256 6.593377 4.987538 4.474561 7.190884 2.129428 5.214007 6.237935 4.675911 6.327648 6.725939 5.311566 3.203516 2.165279 1.083378 7.312273 8.086295 6.879303 4.127904 7.653063 5.324140 2.657903 0.000000 2.295852 2.841137 2.463987 3.377666 1.013897 7.020141 3.262198 3.328289 3.709654 4.394750 5.746271 4.956968 5.489143 2.074091 4.253548 4.268881 7.723152 7.467104 3.412647 4.625148 5.557263 6.382573 5.210250 5.272032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6329922 0.2994317 0.2446760</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="0.454655" y3="-1.838693" z3="0.189473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.236373" y3="1.00729" z3="-1.582281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.181426" y3="-3.017166" z3="-0.643448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.893421" y3="-1.996297" z3="1.576723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.742385" y3="-1.10046" z3="-0.668974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.192894" y3="1.848678" z3="-0.041567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.097211" y3="0.783023" z3="0.746451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.933636" y3="-0.751044" z3="0.138348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.801259" y3="-0.796652" z3="-0.963199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.160575" y3="0.152574" z3="1.18562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.140858" y3="0.973466" z3="0.033013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.892482" y3="0.053969" z3="-1.013526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.253898" y3="1.001813" z3="1.13399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.254975" y3="0.15703" z3="-0.381286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.436138" y3="2.29564" z3="-0.419858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.764406" y3="1.994186" z3="0.722378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.496122" y3="2.295788" z3="0.811301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.94191" y3="1.63249" z3="-0.683048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.628355" y3="-1.506592" z3="-1.764316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.485126" y3="0.179864" z3="2.031453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.569569" y3="0.014236" z3="-1.861302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.435671" y3="1.696719" z3="1.948262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.027595" y3="3.167846" z3="-0.656083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.726217" y3="2.630813" z3="1.59809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.750035" y3="-1.399229" z3="-1.637967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4547,-1.8387,.1895;3.2364,1.0073,-1.5823;.1814,-3.0172,-.6434;.8934,-1.9963,1.5767;1.7424,-1.1005,-.669;-4.1929,1.8487,-.0416;2.0972,.783,.7465;-.9336,-.751,.1383;-1.8013,-.7967,-.9632;-1.1606,.1526,1.1856;-3.1409,.9735,.033;-2.8925,.054,-1.0135;-2.2539,1.0018,1.134;2.255,.157,-.3813;3.4361,2.2956,-.4199;2.7644,1.9942,.7224;-4.4961,2.2958,.8113;-4.9419,1.6325,-.683;-1.6284,-1.5066,-1.7643;-.4851,.1799,2.0315;-3.5696,.0142,-1.8613;-2.4357,1.6967,1.9483;4.0276,3.1678,-.6561;2.7262,2.6308,1.5981;1.75,-1.3992,-1.638;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.356225 0.000000 1.468744 5.139101 0.000000 1.463495 4.948765 2.545245 0.000000 1.714692 2.740209 2.472045 2.562502 0.000000 5.937153 7.633855 6.570644 6.578243 6.657221 0.000000 3.143503 2.602111 4.476995 3.140554 2.382611 6.428220 0.000000 1.764355 4.841620 2.643838 2.637748 2.816904 4.172970 3.450968 0.000000 2.739279 5.386577 2.993987 3.892512 3.568792 3.683353 4.540522 1.402945 0.000000 2.750712 5.265451 3.897910 2.998250 3.665622 3.684796 3.347163 1.401715 2.434939 0.000000 4.567322 6.578708 5.236441 5.241940 5.351636 1.370524 5.289860 2.803008 2.433163 2.433904 0.000000 4.028982 6.228577 4.360933 5.024543 4.788884 2.420073 5.340980 2.410795 1.384506 2.800976 1.415065 0.000000 4.036935 6.125459 5.024170 4.369243 4.862150 2.420500 4.373809 2.409751 2.799564 1.385362 1.414090 2.432699 0.000000 2.747695 1.768750 3.800507 3.213167 1.388090 6.674735 1.299441 3.355869 4.207275 3.757818 5.472954 5.187163 4.831113 0.000000 5.133541 1.746706 6.234505 5.373311 3.803203 7.651471 2.332598 5.356193 6.106375 5.319780 6.723846 6.740101 6.038621 2.443417 0.000000 4.506651 2.551112 5.800941 4.489370 3.543617 7.000629 1.382984 4.642509 5.610280 4.360230 6.032349 6.227213 5.132018 2.202893 1.358971 0.000000 6.480031 8.196399 7.226564 6.932174 7.255666 1.009574 6.764962 4.735753 4.469264 3.982381 2.047195 3.305663 2.608845 7.181495 8.027236 7.267334 0.000000 6.475594 8.251292 6.918774 7.233653 7.221427 1.009584 7.232861 4.735207 3.980315 4.469963 2.047156 2.607892 3.305267 7.352768 8.408373 7.841770 1.694630 0.000000 2.875154 5.478898 2.610266 4.214464 3.567437 4.560981 5.042432 2.161855 1.084296 3.416690 3.415954 2.144073 3.883758 4.445296 6.474073 6.142918 5.414423 4.690695 0.000000 2.889750 5.252930 4.221421 2.615884 3.727378 4.563978 2.946777 2.156756 3.413756 1.082778 3.417086 3.883697 2.146996 3.651026 5.085445 3.945238 4.696168 5.416785 4.308012 0.000000 4.881946 6.883666 4.974186 5.981683 5.557072 2.658033 6.285205 3.395938 2.142673 3.886660 2.166182 1.085703 3.417320 6.011335 7.507496 7.121435 3.634114 2.427004 2.467921 4.969382 0.000000 4.893512 6.716557 5.982212 4.985905 5.668358 2.659013 4.777678 3.394619 3.885355 2.142866 2.165309 3.417527 1.085806 5.458900 6.359626 5.350895 2.428379 3.634440 4.969526 2.472325 4.316162 0.000000 6.208567 2.480298 7.283375 6.440252 4.841569 8.348310 3.373554 6.372020 7.055998 6.277009 7.528404 7.596806 6.881368 3.504670 1.079985 2.207551 8.692955 9.100004 7.420804 6.042809 8.313526 7.121842 0.000000 5.207752 3.607056 6.587877 4.976921 4.475478 7.153622 2.129617 5.192526 6.229427 4.628061 6.294349 6.710472 5.260283 3.203062 2.165281 1.083340 7.272789 8.062284 6.883763 4.062964 7.645312 5.257398 2.657685 0.000000 2.282690 2.829070 2.463194 3.380016 1.014036 6.958146 3.250877 3.282915 3.664710 4.341933 5.687063 4.904556 5.429570 2.063044 4.240140 4.256224 7.659409 7.408463 3.382457 4.577568 5.508716 6.321872 5.197072 5.259870 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6199009 0.3072008 0.2486383</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="0.454547" y3="-1.833754" z3="0.189746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.268708" y3="0.992309" z3="-1.575347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.182954" y3="-3.013491" z3="-0.642292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.895049" y3="-1.9922" z3="1.576749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.7370" y3="-1.091038" z3="-0.675297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.205099" y3="1.838284" z3="-0.034163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.093237" y3="0.794696" z3="0.738081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.937454" y3="-0.750499" z3="0.140405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.802694" y3="-0.79323" z3="-0.963158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.169891" y3="0.14779" z3="1.191153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.149503" y3="0.968359" z3="0.037676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.896275" y3="0.054194" z3="-1.01236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.265426" y3="0.994181" z3="1.141057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.2609" y3="0.159968" z3="-0.384747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.457876" y3="2.290396" z3="-0.421535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.769865" y3="2.000952" z3="0.713918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.505535" y3="2.296473" z3="0.813483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.946883" y3="1.637042" z3="-0.688401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.625754" y3="-1.498686" z3="-1.767462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.496482" y3="0.173413" z3="2.038677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.571308" y3="0.016144" z3="-1.861846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.450885" y3="1.685006" z3="1.95796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.056564" y3="3.157815" z3="-0.656981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.723361" y3="2.644256" z3="1.584387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.75561" y3="-1.399088" z3="-1.641454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4545,-1.8338,.1897;3.2687,.9923,-1.5753;.183,-3.0135,-.6423;.895,-1.9922,1.5767;1.737,-1.091,-.6753;-4.2051,1.8383,-.0342;2.0932,.7947,.7381;-.9375,-.7505,.1404;-1.8027,-.7932,-.9632;-1.1699,.1478,1.1912;-3.1495,.9684,.0377;-2.8963,.0542,-1.0124;-2.2654,.9942,1.1411;2.2609,.16,-.3847;3.4579,2.2904,-.4215;2.7699,2.001,.7139;-4.5055,2.2965,.8135;-4.9469,1.637,-.6884;-1.6258,-1.4987,-1.7675;-.4965,.1734,2.0387;-3.5713,.0161,-1.8618;-2.4509,1.685,1.958;4.0566,3.1578,-.657;2.7234,2.6443,1.5844;1.7556,-1.3991,-1.6415;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.361386 0.000000 1.468956 5.141877 0.000000 1.463873 4.947450 2.544457 0.000000 1.715987 2.737984 2.472240 2.567623 0.000000 5.936860 7.677807 6.569974 6.578689 6.655864 0.000000 3.145588 2.602448 4.478493 3.147349 2.383388 6.430744 0.000000 1.764524 4.865490 2.643684 2.638744 2.816744 4.172502 3.453973 0.000000 2.739894 5.411288 2.995883 3.894415 3.563844 3.682316 4.538061 1.402967 0.000000 2.751024 5.297915 3.896847 2.998703 3.669925 3.683972 3.357345 1.401792 2.434546 0.000000 4.567729 6.617844 5.236675 5.243287 5.350455 1.369749 5.292169 2.803246 2.432850 2.433661 0.000000 4.029568 6.261312 4.362258 5.026465 4.784601 2.419270 5.339252 2.411094 1.384366 2.800826 1.415061 0.000000 4.037384 6.164860 5.023578 4.370000 4.864843 2.419914 4.381795 2.410129 2.799407 1.385310 1.414111 2.432848 0.000000 2.750977 1.768050 3.801977 3.216340 1.387050 6.689454 1.300667 3.366631 4.213779 3.775438 5.486748 5.196300 4.848878 0.000000 5.138313 1.747025 6.237392 5.376044 3.802618 7.686068 2.333253 5.374174 6.121739 5.348621 6.753970 6.762019 6.072730 2.443937 0.000000 4.510036 2.550871 5.803107 4.494961 3.543605 7.016852 1.383280 4.652270 5.615009 4.379913 6.046691 6.234985 5.152688 2.203482 1.358820 0.000000 6.484616 8.236882 7.231662 6.938415 7.256787 1.009308 6.767925 4.740072 4.473039 3.985724 2.050509 3.309266 2.611773 7.196183 8.058612 7.282080 0.000000 6.480202 8.288443 6.924220 7.240889 7.219203 1.009341 7.232405 4.739493 3.983421 4.473953 2.050585 2.610623 3.309139 7.363836 8.434338 7.851568 1.698615 0.000000 2.875863 5.495245 2.613822 4.216841 3.559089 4.559904 5.036689 2.161827 1.084380 3.416445 3.415648 2.143791 3.883691 4.446247 6.481663 6.142164 5.418271 4.693300 0.000000 2.889934 5.282842 4.219667 2.615265 3.735363 4.563146 2.963813 2.156735 3.413444 1.082790 3.416792 3.883560 2.146752 3.671010 5.115780 3.970379 4.699042 5.420815 4.307884 0.000000 4.882486 6.915259 4.975991 5.983789 5.550846 2.657501 6.281149 3.396165 2.142597 3.886507 2.166291 1.085700 3.417501 6.018069 7.527028 7.126325 3.637316 2.428269 2.467550 4.969242 0.000000 4.893852 6.758537 5.981161 4.986224 5.672640 2.658818 4.788506 3.394946 3.885194 2.142888 2.165442 3.417706 1.085800 5.478588 6.398589 5.376215 2.430084 3.638067 4.969457 2.472067 4.316406 0.000000 6.213471 2.480631 7.286294 6.442622 4.840812 8.389525 3.374194 6.391476 7.073570 6.308065 7.563311 7.622383 6.919668 3.505083 1.079943 2.207553 8.730047 9.131034 7.430000 6.074821 8.337039 7.166168 0.000000 5.210097 3.606973 6.589527 4.983925 4.475657 7.160507 2.129357 5.197212 6.228279 4.641593 6.300118 6.710575 5.273262 3.203599 2.165283 1.083383 7.278200 8.063045 6.878493 4.083973 7.642405 5.275655 2.657988 0.000000 2.288011 2.830656 2.465333 3.383664 1.014249 6.970941 3.254054 3.293674 3.672693 4.356037 5.699511 4.914044 5.444157 2.065257 4.242429 4.258728 7.673711 7.419556 3.385176 4.592172 5.516114 6.337351 5.198936 5.262245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6231006 0.3049813 0.2474878</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="0.453496" y3="-1.83056" z3="0.190139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.285896" y3="0.984471" z3="-1.572874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.182736" y3="-3.011035" z3="-0.641239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.895189" y3="-1.987989" z3="1.577022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.735074" y3="-1.087224" z3="-0.677328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.212344" y3="1.834392" z3="-0.031011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.090327" y3="0.8020" z3="0.731639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.939206" y3="-0.748029" z3="0.140912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.802567" y3="-0.789169" z3="-0.964213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.175203" y3="0.14646" z3="1.193979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.154507" y3="0.966401" z3="0.039792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.897754" y3="0.056232" z3="-1.012686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.272398" y3="0.990805" z3="1.144642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.263582" y3="0.162308" z3="-0.387357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.472004" y3="2.285951" z3="-0.42251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.773402" y3="2.004589" z3="0.708546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.514923" y3="2.290065" z3="0.817343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.952676" y3="1.634036" z3="-0.687325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.622932" y3="-1.491816" z3="-1.770386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.503401" y3="0.170691" z3="2.042844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.571308" y3="0.019436" z3="-1.863393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.460616" y3="1.678762" z3="1.96332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.076537" y3="3.149674" z3="-0.656586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.723073" y3="2.65162" z3="1.576026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.760997" y3="-1.402782" z3="-1.641048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4535,-1.8306,.1901;3.2859,.9845,-1.5729;.1827,-3.011,-.6412;.8952,-1.988,1.577;1.7351,-1.0872,-.6773;-4.2123,1.8344,-.031;2.0903,.802,.7316;-.9392,-.748,.1409;-1.8026,-.7892,-.9642;-1.1752,.1465,1.194;-3.1545,.9664,.0398;-2.8978,.0562,-1.0127;-2.2724,.9908,1.1446;2.2636,.1623,-.3874;3.472,2.286,-.4225;2.7734,2.0046,.7085;-4.5149,2.2901,.8173;-4.9527,1.634,-.6873;-1.6229,-1.4918,-1.7704;-.5034,.1707,2.0428;-3.5713,.0194,-1.8634;-2.4606,1.6788,1.9633;4.0765,3.1497,-.6566;2.7231,2.6516,1.576;1.761,-1.4028,-1.641;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.365216 0.000000 1.469020 5.144085 0.000000 1.464009 4.947004 2.544581 0.000000 1.716826 2.738425 2.472267 2.568828 0.000000 5.937242 7.702163 6.570180 6.579001 6.657728 0.000000 3.146873 2.602588 4.479166 3.150724 2.383392 6.432039 0.000000 1.764629 4.877510 2.644184 2.639113 2.817151 4.172755 3.453927 0.000000 2.739863 5.422982 2.997071 3.895246 3.561748 3.682521 4.534574 1.402993 0.000000 2.751175 5.315933 3.896382 2.998185 3.673347 3.684282 3.362615 1.401697 2.434498 0.000000 4.567634 6.639263 5.236506 5.243237 5.351602 1.370197 5.292822 2.803044 2.432652 2.433535 0.000000 4.029597 6.277975 4.362972 5.027111 4.783623 2.419439 5.336646 2.411127 1.384372 2.800837 1.414935 0.000000 4.037534 6.187049 5.023125 4.369642 4.868019 2.420163 4.386296 2.410066 2.799343 1.385348 1.414003 2.432809 0.000000 2.753441 1.768200 3.803220 3.217928 1.387347 6.697796 1.300529 3.371295 4.215643 3.784986 5.494062 5.200162 4.858863 0.000000 5.141244 1.746947 6.239005 5.376306 3.802652 7.707553 2.333067 5.383423 6.129511 5.365351 6.772413 6.774494 6.093564 2.443640 0.000000 4.512104 2.551112 5.804305 4.496956 3.543738 7.026845 1.383238 4.656455 5.616289 4.390874 6.055177 6.238649 5.165079 2.203389 1.358859 0.000000 6.485224 8.262596 7.231675 6.938888 7.259655 1.009404 6.771337 4.740604 4.473533 3.986305 2.051195 3.309720 2.612302 7.206024 8.082589 7.294725 0.000000 6.480746 8.311450 6.924685 7.241813 7.220205 1.009447 7.232540 4.740058 3.983939 4.474538 2.051304 2.611136 3.309643 7.370912 8.454013 7.859901 1.698831 0.000000 2.875753 5.501599 2.615996 4.218087 3.554528 4.560059 5.030905 2.161888 1.084387 3.416411 3.415450 2.143766 3.883632 4.444534 6.484339 6.139845 5.418724 4.693737 0.000000 2.890186 5.300418 4.218823 2.613990 3.740649 4.563445 2.974094 2.156691 3.413438 1.082810 3.416685 3.883593 2.146789 3.682681 5.133822 3.985093 4.699565 5.421370 4.307900 0.000000 4.882472 6.930869 4.976974 5.984631 5.548796 2.657558 6.276998 3.396204 2.142617 3.886512 2.166236 1.085694 3.417455 6.020386 7.538002 7.128187 3.637651 2.428630 2.467530 4.969268 0.000000 4.894033 6.783002 5.980404 4.985550 5.676928 2.658971 4.795501 3.394874 3.885120 2.142923 2.165387 3.417646 1.085792 5.490297 6.423149 5.392176 2.430460 3.638445 4.969390 2.472103 4.316333 0.000000 6.216599 2.480485 7.288090 6.442481 4.840887 8.415869 3.373985 6.402012 7.083289 6.326504 7.585488 7.637861 6.943638 3.504804 1.079940 2.207480 8.759256 9.155588 7.434240 6.094021 8.351306 7.194571 0.000000 5.211680 3.607178 6.590541 4.986695 4.475790 7.165922 2.129425 5.198985 6.226818 4.649553 6.304437 6.710526 5.281963 3.203542 2.165354 1.083376 7.286625 8.066930 6.874175 4.096713 7.640500 5.288391 2.657909 0.000000 2.290371 2.833538 2.465158 3.383500 1.014399 6.982286 3.255636 3.300785 3.678807 4.365639 5.709679 4.922146 5.455054 2.067327 4.244894 4.260955 7.685570 7.430024 3.387570 4.601563 5.523190 6.348968 5.201514 5.264345 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6249459 0.3037252 0.2468514</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="0.454545" y3="-1.837824" z3="0.192098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.256686" y3="0.995579" z3="-1.578323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.18136" y3="-3.016613" z3="-0.640884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.893281" y3="-1.997672" z3="1.579589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.744097" y3="-1.099551" z3="-0.670859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.199975" y3="1.841213" z3="-0.035348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.09572" y3="0.78899" z3="0.7415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.934603" y3="-0.750795" z3="0.140824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.798506" y3="-0.791674" z3="-0.963932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.167162" y3="0.147058" z3="1.191872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.144598" y3="0.970197" z3="0.036827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.891117" y3="0.056972" z3="-1.013773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.261793" y3="0.994633" z3="1.141095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.260225" y3="0.156481" z3="-0.382807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.444772" y3="2.293463" z3="-0.42455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.764977" y3="1.999223" z3="0.714738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.500876" y3="2.299314" z3="0.812326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.941394" y3="1.641195" z3="-0.69058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.621404" y3="-1.496776" z3="-1.768501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.49486" y3="0.171176" z3="2.040353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.565209" y3="0.020286" z3="-1.864052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.447506" y3="1.685072" z3="1.958253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.036949" y3="3.164659" z3="-0.662569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.719551" y3="2.641643" z3="1.585889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.74932" y3="-1.39696" z3="-1.640936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4545,-1.8378,.1921;3.2567,.9956,-1.5783;.1814,-3.0166,-.6409;.8933,-1.9977,1.5796;1.7441,-1.0996,-.6709;-4.2,1.8412,-.0353;2.0957,.789,.7415;-.9346,-.7508,.1408;-1.7985,-.7917,-.9639;-1.1672,.1471,1.1919;-3.1446,.9702,.0368;-2.8911,.057,-1.0138;-2.2618,.9946,1.1411;2.2602,.1565,-.3828;3.4448,2.2935,-.4245;2.765,1.9992,.7147;-4.5009,2.2993,.8123;-4.9414,1.6412,-.6906;-1.6214,-1.4968,-1.7685;-.4949,.1712,2.0404;-3.5652,.0203,-1.8641;-2.4475,1.6851,1.9583;4.0369,3.1647,-.6626;2.7196,2.6416,1.5859;1.7493,-1.397,-1.6409;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.360568 0.000000 1.469024 5.141411 0.000000 1.463957 4.951528 2.544714 0.000000 1.718338 2.738793 2.473494 2.568078 0.000000 5.937306 7.661440 6.569721 6.579233 6.662129 0.000000 3.145704 2.602325 4.478658 3.148609 2.384321 6.430120 0.000000 1.764651 4.855120 2.643931 2.639300 2.820619 4.172793 3.451754 0.000000 2.739904 5.396917 2.995760 3.894822 3.568013 3.682583 4.535636 1.403027 0.000000 2.751225 5.288137 3.896962 2.999268 3.674130 3.684317 3.355787 1.401758 2.434606 0.000000 4.567595 6.601953 5.236023 5.243360 5.355746 1.370292 5.290589 2.802982 2.432627 2.433504 0.000000 4.029620 6.244612 4.361890 5.026803 4.789608 2.419492 5.337169 2.411126 1.384372 2.800894 1.414918 0.000000 4.037561 6.152141 5.023399 4.370429 4.869901 2.420179 4.380626 2.410082 2.799405 1.385344 1.413984 2.432840 0.000000 2.751045 1.768129 3.802211 3.218680 1.388156 6.685300 1.300460 3.362181 4.208325 3.771827 5.481818 5.190794 4.844937 0.000000 5.137047 1.746732 6.236471 5.379639 3.803355 7.667996 2.333035 5.363402 6.107452 5.337585 6.736742 6.744818 6.058307 2.443684 0.000000 4.509344 2.550923 5.802706 4.497374 3.544640 7.007008 1.383215 4.645306 5.606462 4.372629 6.036682 6.225069 5.143870 2.203424 1.358925 0.000000 6.485121 8.221600 7.231475 6.938999 7.263045 1.009430 6.767657 4.740505 4.473490 3.986216 2.051205 3.309692 2.612236 7.192535 8.041345 7.272702 0.000000 6.480652 8.271240 6.923889 7.241439 7.225501 1.009474 7.231741 4.739960 3.983882 4.474472 2.051301 2.611101 3.309583 7.359511 8.415700 7.841636 1.698795 0.000000 2.875731 5.481219 2.613691 4.217137 3.562191 4.560155 5.034068 2.161875 1.084373 3.416480 3.415448 2.143809 3.883680 4.440771 6.468250 6.134234 5.418702 4.693731 0.000000 2.890242 5.277172 4.219988 2.615940 3.738763 4.563490 2.963076 2.156761 3.413547 1.082816 3.416674 3.883655 2.146811 3.669116 5.108870 3.965544 4.699488 5.421311 4.307962 0.000000 4.882494 6.897179 4.975507 5.984057 5.555760 2.657604 6.279006 3.396201 2.142600 3.886563 2.166237 1.085689 3.417477 6.012346 7.508617 7.116010 3.637642 2.428634 2.467587 4.969325 0.000000 4.894078 6.746893 5.980993 4.986666 5.677666 2.658942 4.787938 3.394904 3.885182 2.142920 2.165378 3.417665 1.085791 5.475388 6.384891 5.367960 2.430385 3.638367 4.969436 2.472134 4.316339 0.000000 6.211998 2.480388 7.285202 6.446672 4.841563 8.366112 3.373956 6.379071 7.056623 6.295048 7.541845 7.601261 6.901910 3.504876 1.079958 2.207517 8.707387 9.106720 7.414110 6.066631 8.314051 7.148848 0.000000 5.209466 3.606976 6.589142 4.985835 4.476713 7.151849 2.129432 5.191309 6.221101 4.635164 6.291388 6.702116 5.265384 3.203557 2.165419 1.083361 7.269812 8.054395 6.871851 4.079483 7.633597 5.268032 2.657940 0.000000 2.287098 2.828483 2.466146 3.386065 1.014657 6.961163 3.251826 3.285672 3.662208 4.349099 5.689354 4.903153 5.435848 2.063272 4.239502 4.256151 7.664587 7.409400 3.374614 4.587732 5.504778 6.329804 5.196039 5.259664 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6211927 0.3059550 0.2479566</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="0.454808" y3="-1.842326" z3="0.193501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.23609" y3="1.003111" z3="-1.582567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.180435" y3="-3.02007" z3="-0.640509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.891433" y3="-2.003763" z3="1.581415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.748243" y3="-1.106331" z3="-0.666796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.190615" y3="1.84841" z3="-0.039748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.099964" y3="0.780793" z3="0.747894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.932178" y3="-0.752365" z3="0.140884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.795858" y3="-0.792534" z3="-0.964028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.162761" y3="0.147174" z3="1.190927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.137868" y3="0.973687" z3="0.034419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.886467" y3="0.0587" z3="-1.015008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.25538" y3="0.997366" z3="1.138814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.25775" y3="0.153042" z3="-0.380034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.426976" y3="2.298348" z3="-0.426457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.760228" y3="1.995875" z3="0.71841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.493206" y3="2.301358" z3="0.81021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.934624" y3="1.642985" z3="-0.69051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.62022" y3="-1.498977" z3="-1.767725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.490574" y3="0.170638" z3="2.039502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.560438" y3="0.0227" z3="-1.86541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.439595" y3="1.689271" z3="1.955071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.011466" y3="3.174014" z3="-0.667084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.719027" y3="2.635116" z3="1.592095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.745844" y3="-1.396931" z3="-1.639018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4548,-1.8423,.1935;3.2361,1.0031,-1.5826;.1804,-3.0201,-.6405;.8914,-2.0038,1.5814;1.7482,-1.1063,-.6668;-4.1906,1.8484,-.0397;2.1,.7808,.7479;-.9322,-.7524,.1409;-1.7959,-.7925,-.964;-1.1628,.1472,1.1909;-3.1379,.9737,.0344;-2.8865,.0587,-1.015;-2.2554,.9974,1.1388;2.2578,.153,-.38;3.427,2.2983,-.4265;2.7602,1.9959,.7184;-4.4932,2.3014,.8102;-4.9346,1.643,-.6905;-1.6202,-1.499,-1.7677;-.4906,.1706,2.0395;-3.5604,.0227,-1.8654;-2.4396,1.6893,1.9551;4.0115,3.174,-.6671;2.719,2.6351,1.5921;1.7458,-1.3969,-1.639;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.357345 0.000000 1.468991 5.139114 0.000000 1.463901 4.954744 2.544670 0.000000 1.718946 2.738991 2.474088 2.567870 0.000000 5.937667 7.632219 6.570319 6.579864 6.662862 0.000000 3.145575 2.602163 4.478707 3.147866 2.384595 6.428963 0.000000 1.764798 4.840086 2.644044 2.639447 2.821754 4.173017 3.451509 0.000000 2.739969 5.378422 2.995382 3.894597 3.570360 3.682899 4.536900 1.402992 0.000000 2.751272 5.270179 3.897406 2.999787 3.673739 3.684653 3.353077 1.401760 2.434686 0.000000 4.567554 6.575929 5.236101 5.243440 5.356516 1.370737 5.289720 2.802795 2.432575 2.433451 0.000000 4.029704 6.220911 4.361761 5.026697 4.791564 2.419710 5.337952 2.411049 1.384423 2.800918 1.414814 0.000000 4.037646 6.128800 5.023841 4.370938 4.869781 2.420417 4.378212 2.410039 2.799438 1.385409 1.413873 2.432759 0.000000 2.749734 1.768008 3.801543 3.219614 1.388470 6.676187 1.300457 3.356598 4.203201 3.764020 5.473383 5.184115 4.836127 0.000000 5.134522 1.746616 6.234695 5.382257 3.803649 7.640659 2.333031 5.350789 6.092662 5.320636 6.712996 6.724729 6.035876 2.443682 0.000000 4.508024 2.550788 5.801871 4.498253 3.544939 6.993623 1.383200 4.638989 5.600334 4.362432 6.024969 6.216313 5.131285 2.203429 1.358956 0.000000 6.483309 8.194684 7.229461 6.937086 7.262891 1.009531 6.766527 4.738581 4.471664 3.984635 2.049758 3.307952 2.610793 7.183825 8.016149 7.260445 0.000000 6.478800 8.244136 6.921735 7.239016 7.226342 1.009574 7.231722 4.737984 3.982263 4.472606 2.049833 2.609637 3.307809 7.351637 8.391399 7.830730 1.697193 0.000000 2.875767 5.466120 2.612795 4.216627 3.565496 4.560465 5.036413 2.161855 1.084361 3.416534 3.415412 2.143903 3.883700 4.437736 6.457001 6.130512 5.416858 4.692291 0.000000 2.890240 5.263118 4.220583 2.616831 3.737244 4.563826 2.958281 2.156779 3.413599 1.082804 3.416638 3.883666 2.146919 3.661659 5.094634 3.955311 4.698106 5.419442 4.307979 0.000000 4.882586 6.872700 4.975235 5.983837 5.558191 2.657702 6.280463 3.396130 2.142625 3.886586 2.166169 1.085688 3.417384 6.006217 7.488199 7.107768 3.636108 2.427777 2.467690 4.969335 0.000000 4.894167 6.723027 5.981596 4.987370 5.676933 2.659079 4.784370 3.394874 3.885215 2.142961 2.165307 3.417576 1.085791 5.466055 6.360762 5.353643 2.429543 3.636814 4.969458 2.472258 4.316228 0.000000 6.209194 2.480350 7.283144 6.449785 4.841852 8.332160 3.373945 6.364658 7.038941 6.275873 7.513090 7.576787 6.875494 3.504881 1.079963 2.207533 8.676023 9.076184 7.400279 6.050970 8.288576 7.120136 0.000000 5.208670 3.606838 6.588634 4.985922 4.476990 7.143176 2.129420 5.187710 6.218258 4.628074 6.284101 6.697497 5.256654 3.203555 2.165446 1.083353 7.262165 8.048167 6.870821 4.071285 7.629597 5.257162 2.657951 0.000000 2.285449 2.825636 2.466193 3.386658 1.014726 6.952083 3.250420 3.279530 3.655757 4.341985 5.680745 4.895565 5.427597 2.061432 4.236933 4.254124 7.655182 7.400636 3.370069 4.581522 5.497567 6.321394 5.193384 5.257811 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6185967 0.3074789 0.2487123</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="0.452812" y3="-1.833318" z3="0.191005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.276395" y3="0.987751" z3="-1.575099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.181453" y3="-3.0131" z3="-0.641155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.892894" y3="-1.992043" z3="1.578246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.735985" y3="-1.090153" z3="-0.675256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.206083" y3="1.841179" z3="-0.034392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.091377" y3="0.798694" z3="0.73421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.938343" y3="-0.748504" z3="0.140972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.800875" y3="-0.788425" z3="-0.964751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.173376" y3="0.146284" z3="1.193897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.150468" y3="0.969356" z3="0.038347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.894704" y3="0.058835" z3="-1.013845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.269263" y3="0.992464" z3="1.143693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.2623" y3="0.16066" z3="-0.386081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.463175" y3="2.288522" z3="-0.424182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.770036" y3="2.003736" z3="0.7094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.512335" y3="2.28694" z3="0.818121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.949807" y3="1.63199" z3="-0.684369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.621897" y3="-1.49146" z3="-1.770711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.50205" y3="0.169347" z3="2.043167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.567763" y3="0.023165" z3="-1.864989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.456873" y3="1.68083" z3="1.962167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.06437" y3="3.154235" z3="-0.659529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.72116" y3="2.649668" z3="1.577768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.764359" y3="-1.407362" z3="-1.638385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4528,-1.8333,.191;3.2764,.9878,-1.5751;.1815,-3.0131,-.6412;.8929,-1.992,1.5782;1.736,-1.0902,-.6753;-4.2061,1.8412,-.0344;2.0914,.7987,.7342;-.9383,-.7485,.141;-1.8009,-.7884,-.9648;-1.1734,.1463,1.1939;-3.1505,.9694,.0383;-2.8947,.0588,-1.0138;-2.2693,.9925,1.1437;2.2623,.1607,-.3861;3.4632,2.2885,-.4242;2.77,2.0037,.7094;-4.5123,2.2869,.8181;-4.9498,1.632,-.6844;-1.6219,-1.4915,-1.7707;-.502,.1693,2.0432;-3.5678,.0232,-1.865;-2.4569,1.6808,1.9622;4.0644,3.1542,-.6595;2.7212,2.6497,1.5778;1.7644,-1.4074,-1.6384;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.364651 0.000000 1.469017 5.143708 0.000000 1.464002 4.950134 2.544493 0.000000 1.717334 2.738661 2.472946 2.569529 0.000000 5.937848 7.686975 6.571352 6.579799 6.656695 0.000000 3.147611 2.602483 4.479868 3.152296 2.383409 6.429271 0.000000 1.764833 4.870677 2.644629 2.639236 2.816910 4.173169 3.453253 0.000000 2.739832 5.413502 2.997252 3.895115 3.561492 3.683125 4.533767 1.402919 0.000000 2.751201 5.308095 3.896754 2.998272 3.672451 3.684925 3.360888 1.401620 2.434583 0.000000 4.567485 6.626320 5.236734 5.243086 5.350536 1.371017 5.290585 2.802691 2.432571 2.433441 0.000000 4.029612 6.265809 4.363305 5.027020 4.783105 2.419875 5.335175 2.410965 1.384457 2.800846 1.414769 0.000000 4.037617 6.176259 5.023569 4.369823 4.867020 2.420635 4.384108 2.409932 2.799373 1.385463 1.413806 2.432655 0.000000 2.753765 1.768115 3.803648 3.219935 1.387502 6.692369 1.300521 3.368750 4.212483 3.781588 5.489279 5.196070 4.854603 0.000000 5.141042 1.746855 6.238909 5.379526 3.802850 7.692176 2.333086 5.377387 6.121278 5.357702 6.759764 6.763271 6.082667 2.443635 0.000000 4.512344 2.550992 5.804602 4.499423 3.543823 7.017541 1.383228 4.652957 5.611789 4.385814 6.047530 6.232295 5.158083 2.203362 1.358879 0.000000 6.482475 8.251042 7.228524 6.935703 7.257853 1.009589 6.769854 4.737707 4.470851 3.984000 2.049086 3.307155 2.610179 7.201864 8.071683 7.288686 0.000000 6.477880 8.299328 6.921601 7.238107 7.218723 1.009632 7.230838 4.737066 3.981557 4.471760 2.049152 2.608988 3.306981 7.366700 8.442571 7.853456 1.696413 0.000000 2.875693 5.493452 2.615981 4.217851 3.554777 4.560626 5.030690 2.161889 1.084372 3.416471 3.415383 2.143898 3.883647 4.442261 6.477605 6.136483 5.415994 4.691595 0.000000 2.890144 5.295118 4.219092 2.614120 3.739648 4.564114 2.972425 2.156652 3.413480 1.082807 3.416641 3.883598 2.147002 3.680075 5.128521 3.981264 4.697587 5.418609 4.307900 0.000000 4.882485 6.917872 4.977278 5.984512 5.548394 2.657765 6.275599 3.396057 2.142661 3.886519 2.166126 1.085692 3.417282 6.016286 7.526078 7.121645 3.635378 2.427391 2.467665 4.969271 0.000000 4.894131 6.772221 5.980889 4.985812 5.675773 2.659266 4.792976 3.394753 3.885152 2.142996 2.165260 3.417486 1.085792 5.485962 6.411780 5.384633 2.429225 3.636105 4.969405 2.472342 4.316139 0.000000 6.216305 2.480489 7.287895 6.445935 4.841121 8.397339 3.373987 6.395257 7.073813 6.317986 7.570642 7.624681 6.931073 3.504815 1.079945 2.207468 8.746171 9.141840 7.426361 6.088211 8.337037 7.181283 0.000000 5.212071 3.607052 6.590954 4.988791 4.475818 7.158171 2.129395 5.196529 6.223640 4.645611 6.298356 6.705730 5.276274 3.203501 2.165367 1.083365 7.282313 8.062052 6.871929 4.093613 7.635552 5.281897 2.657875 0.000000 2.290909 2.833165 2.465452 3.383492 1.014418 6.983695 3.256198 3.302242 3.680729 4.366455 5.711020 4.924089 5.456119 2.067583 4.244976 4.261346 7.686297 7.431543 3.389884 4.601787 5.525331 6.349780 5.201574 5.264845 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6233545 0.3045360 0.2472236</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="0.453911" y3="-1.839047" z3="0.192467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.252528" y3="0.996169" z3="-1.578936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.179865" y3="-3.016929" z3="-0.641501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.890989" y3="-2.000637" z3="1.580264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.745755" y3="-1.102103" z3="-0.66905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.196415" y3="1.845913" z3="-0.037829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.096691" y3="0.786714" z3="0.743135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.933744" y3="-0.749895" z3="0.140457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.797257" y3="-0.790333" z3="-0.964548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.165766" y3="0.148121" z3="1.191412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.142208" y3="0.972531" z3="0.035696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.88925" y3="0.059178" z3="-1.014703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.259813" y3="0.996573" z3="1.140102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.260192" y3="0.154924" z3="-0.381706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.439952" y3="2.294334" z3="-0.425436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.762906" y3="1.99861" z3="0.715102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.500834" y3="2.294308" z3="0.813941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.941064" y3="1.636692" z3="-0.686725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.620539" y3="-1.495789" z3="-1.768882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.493645" y3="0.171754" z3="2.040039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.563167" y3="0.022917" z3="-1.865138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.445234" y3="1.687281" z3="1.957096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.030126" y3="3.166666" z3="-0.664259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.717731" y3="2.640807" z3="1.586424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.750769" y3="-1.399468" z3="-1.639173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4539,-1.839,.1925;3.2525,.9962,-1.5789;.1799,-3.0169,-.6415;.891,-2.0006,1.5803;1.7458,-1.1021,-.6691;-4.1964,1.8459,-.0378;2.0967,.7867,.7431;-.9337,-.7499,.1405;-1.7973,-.7903,-.9645;-1.1658,.1481,1.1914;-3.1422,.9725,.0357;-2.8893,.0592,-1.0147;-2.2598,.9966,1.1401;2.2602,.1549,-.3817;3.44,2.2943,-.4254;2.7629,1.9986,.7151;-4.5008,2.2943,.8139;-4.9411,1.6367,-.6867;-1.6205,-1.4958,-1.7689;-.4936,.1718,2.04;-3.5632,.0229,-1.8651;-2.4452,1.6873,1.9571;4.0301,3.1667,-.6643;2.7177,2.6408,1.5864;1.7508,-1.3995,-1.6392;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.359883 0.000000 1.469017 5.140525 0.000000 1.463943 4.953611 2.544560 0.000000 1.718766 2.738796 2.473727 2.568541 0.000000 5.937803 7.654007 6.569892 6.579958 6.663229 0.000000 3.145883 2.602277 4.478743 3.150211 2.384335 6.429229 0.000000 1.764808 4.850765 2.644055 2.639517 2.821181 4.173131 3.450786 0.000000 2.739753 5.391604 2.995180 3.894556 3.568957 3.683010 4.534985 1.402970 0.000000 2.751379 5.283496 3.897158 2.999768 3.674416 3.684883 3.354457 1.401704 2.434674 0.000000 4.567452 6.595471 5.235509 5.243290 5.356580 1.370969 5.289712 2.802683 2.432503 2.433444 0.000000 4.029546 6.238409 4.361328 5.026618 4.790753 2.419791 5.336563 2.411015 1.384425 2.800937 1.414758 0.000000 4.037704 6.146468 5.023379 4.370877 4.870528 2.420605 4.379583 2.409958 2.799383 1.385439 1.413828 2.432711 0.000000 2.751045 1.767989 3.802092 3.220324 1.388283 6.683223 1.300445 3.360444 4.206675 3.769872 5.479839 5.189085 4.843007 0.000000 5.136447 1.746689 6.235733 5.382083 3.803346 7.659335 2.332986 5.358804 6.101981 5.332266 6.729385 6.738097 6.051645 2.443526 0.000000 4.509126 2.550926 5.802422 4.499617 3.544699 7.001598 1.383228 4.642167 5.603081 4.368712 6.031981 6.220971 5.139301 2.203380 1.358922 0.000000 6.482311 8.217399 7.227482 6.935817 7.263246 1.009575 6.767953 4.737603 4.470723 3.983877 2.049055 3.307106 2.610110 7.191524 8.036923 7.270429 0.000000 6.477615 8.266877 6.919693 7.237557 7.225984 1.009624 7.231663 4.736944 3.981351 4.471701 2.049118 2.608843 3.306986 7.358448 8.410837 7.838830 1.696543 0.000000 2.875424 5.476560 2.612721 4.216565 3.563222 4.560554 5.033671 2.161856 1.084366 3.416518 3.415345 2.143906 3.883649 4.439503 6.463625 6.131524 5.415894 4.691416 0.000000 2.890451 5.273561 4.220423 2.616847 3.738554 4.564083 2.961414 2.156742 3.413584 1.082808 3.416653 3.883689 2.146989 3.667254 5.104615 3.962068 4.697459 5.418562 4.307954 0.000000 4.882373 6.890778 4.974760 5.983733 5.557062 2.657701 6.278571 3.396102 2.142632 3.886605 2.166136 1.085688 3.417339 6.010783 7.501716 7.111975 3.635368 2.427247 2.467698 4.969358 0.000000 4.894278 6.741339 5.981091 4.987297 5.678177 2.659234 4.786837 3.394792 3.885158 2.142971 2.165276 3.417523 1.085789 5.473496 6.378118 5.363227 2.429152 3.636140 4.969404 2.472328 4.316174 0.000000 6.211317 2.480392 7.284358 6.449270 4.841566 8.355404 3.373885 6.373933 7.050277 6.289071 7.533029 7.593224 6.894081 3.504723 1.079956 2.207450 8.701918 9.100745 7.408690 6.061949 8.305622 7.140754 0.000000 5.209327 3.606986 6.588960 4.987988 4.476748 7.146711 2.129434 5.188540 6.218143 4.631530 6.287033 6.698426 5.261051 3.203512 2.165462 1.083356 7.268046 8.051869 6.869504 4.076141 7.629961 5.263347 2.657909 0.000000 2.286914 2.828071 2.465617 3.386060 1.014687 6.961739 3.251837 3.285672 3.662602 4.348957 5.689709 4.903814 5.436005 2.063219 4.239183 4.256050 7.664483 7.409862 3.375177 4.587236 5.505647 6.329899 5.195720 5.259593 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6204383 0.3063910 0.2481568</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="0.453709" y3="-1.837303" z3="0.19193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.259194" y3="0.994178" z3="-1.57788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.180547" y3="-3.015922" z3="-0.641288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.891937" y3="-1.997645" z3="1.57952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.742557" y3="-1.09826" z3="-0.671063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.199184" y3="1.844528" z3="-0.03701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.094867" y3="0.790391" z3="0.740518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.935259" y3="-0.749753" z3="0.140601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.798702" y3="-0.790333" z3="-0.964428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.16794" y3="0.147624" z3="1.191927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.144731" y3="0.971475" z3="0.036384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.891183" y3="0.058601" z3="-1.014316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.262489" y3="0.995451" z3="1.140915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.26044" y3="0.15693" z3="-0.383111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.447093" y3="2.29266" z3="-0.424718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.765404" y3="1.999937" z3="0.713806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.503952" y3="2.292487" z3="0.81486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.943672" y3="1.635303" z3="-0.686071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.621469" y3="-1.495283" z3="-1.76909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.495866" y3="0.171334" z3="2.040584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.564972" y3="0.022362" z3="-1.864857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.44835" y3="1.685719" z3="1.958185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.04078" y3="3.162936" z3="-0.66232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.719492" y3="2.642929" z3="1.584509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.754228" y3="-1.401055" z3="-1.639338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4537,-1.8373,.1919;3.2592,.9942,-1.5779;.1805,-3.0159,-.6413;.8919,-1.9976,1.5795;1.7426,-1.0983,-.6711;-4.1992,1.8445,-.037;2.0949,.7904,.7405;-.9353,-.7498,.1406;-1.7987,-.7903,-.9644;-1.1679,.1476,1.1919;-3.1447,.9715,.0364;-2.8912,.0586,-1.0143;-2.2625,.9955,1.1409;2.2604,.1569,-.3831;3.4471,2.2927,-.4247;2.7654,1.9999,.7138;-4.504,2.2925,.8149;-4.9437,1.6353,-.6861;-1.6215,-1.4953,-1.7691;-.4959,.1713,2.0406;-3.565,.0224,-1.8649;-2.4484,1.6857,1.9582;4.0408,3.1629,-.6623;2.7195,2.6429,1.5845;1.7542,-1.4011,-1.6393;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.361222 0.000000 1.469017 5.141612 0.000000 1.463954 4.952180 2.544593 0.000000 1.718159 2.738759 2.473498 2.568574 0.000000 5.937819 7.663209 6.570476 6.579891 6.660803 0.000000 3.146287 2.602337 4.479066 3.150256 2.384048 6.428906 0.000000 1.764831 4.856739 2.644219 2.639388 2.819743 4.173134 3.451610 0.000000 2.739829 5.398436 2.995845 3.894716 3.566706 3.683057 4.534910 1.402950 0.000000 2.751304 5.290369 3.897065 2.999251 3.673411 3.684861 3.356014 1.401682 2.434644 0.000000 4.567515 6.604288 5.236034 5.243246 5.354425 1.370941 5.289800 2.802723 2.432569 2.433457 0.000000 4.029613 6.246603 4.362037 5.026742 4.788287 2.419820 5.336259 2.410998 1.384447 2.800893 1.414778 0.000000 4.037672 6.154741 5.023523 4.370515 4.869012 2.420583 4.380517 2.409960 2.799392 1.385442 1.413829 2.432687 0.000000 2.751711 1.768040 3.802578 3.219770 1.388027 6.685395 1.300473 3.362862 4.208547 3.772879 5.482274 5.191080 4.845891 0.000000 5.137820 1.746752 6.236848 5.380754 3.803218 7.669204 2.333046 5.364781 6.108560 5.339780 6.738716 6.746288 6.060800 2.443608 0.000000 4.510067 2.550923 5.803156 4.498889 3.544419 7.006665 1.383234 4.645888 5.606527 4.373884 6.037080 6.225125 5.145010 2.203382 1.358906 0.000000 6.482407 8.226618 7.228008 6.935817 7.261129 1.009570 6.768031 4.737660 4.470797 3.983916 2.049043 3.307136 2.610128 7.193937 8.047091 7.275942 0.000000 6.477777 8.276073 6.920514 7.237786 7.223451 1.009614 7.231188 4.737009 3.981461 4.471713 2.049097 2.608916 3.306967 7.360476 8.420533 7.843627 1.696478 0.000000 2.875576 5.482230 2.613722 4.216962 3.560893 4.560597 5.033249 2.161855 1.084364 3.416497 3.415400 2.143924 3.883657 4.440716 6.468861 6.134003 5.415967 4.691538 0.000000 2.890300 5.279283 4.220020 2.615922 3.738372 4.564048 2.964001 2.156711 3.413544 1.082804 3.416655 3.883641 2.146982 3.670385 5.111229 3.967368 4.697494 5.418564 4.307924 0.000000 4.882470 6.898987 4.975660 5.983995 5.554349 2.657732 6.277868 3.396088 2.142652 3.886564 2.166135 1.085691 3.417313 6.012412 7.509814 7.115755 3.635386 2.427330 2.467715 4.969313 0.000000 4.894209 6.749670 5.981119 4.986790 5.676899 2.659218 4.788022 3.394788 3.885170 2.142974 2.165273 3.417510 1.085792 5.476456 6.387712 5.369399 2.429169 3.636106 4.969415 2.472316 4.316162 0.000000 6.212826 2.480451 7.285611 6.447686 4.841455 8.368166 3.373944 6.380813 7.058268 6.297706 7.544684 7.603480 6.905132 3.504802 1.079953 2.207458 8.715055 9.113430 7.415187 6.069310 8.316054 7.152484 0.000000 5.210137 3.606988 6.589614 4.987476 4.476438 7.150863 2.129407 5.191567 6.220808 4.636032 6.291229 6.701666 5.266033 3.203506 2.165430 1.083360 7.272779 8.055739 6.871344 4.081092 7.632823 5.269011 2.657903 0.000000 2.288056 2.829460 2.465841 3.385338 1.014583 6.967380 3.253027 3.290246 3.667669 4.353566 5.695327 4.909287 5.441238 2.064382 4.240828 4.257525 7.670082 7.415528 3.379504 4.590986 5.510977 6.334983 5.197393 5.261058 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6213012 0.3058471 0.2478849</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="0.453859" y3="-1.837448" z3="0.191806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.259509" y3="0.993887" z3="-1.577372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.180386" y3="-3.015954" z3="-0.641469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.892013" y3="-1.997883" z3="1.579402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.743379" y3="-1.099052" z3="-0.670857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.198933" y3="1.844545" z3="-0.037034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.094485" y3="0.790007" z3="0.740655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.934922" y3="-0.749654" z3="0.140397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.798668" y3="-0.790546" z3="-0.96439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.167266" y3="0.148087" z3="1.19149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.144414" y3="0.971554" z3="0.036286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.89115" y3="0.058391" z3="-1.014228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.261827" y3="0.995893" z3="1.140533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.260492" y3="0.156556" z3="-0.382889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.446662" y3="2.292537" z3="-0.424285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.764628" y3="1.999788" z3="0.714027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.503485" y3="2.292649" z3="0.81484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.943661" y3="1.634992" z3="-0.685721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.621679" y3="-1.495767" z3="-1.768865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.494931" y3="0.172081" z3="2.039932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.565182" y3="0.021901" z3="-1.864567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.447454" y3="1.686406" z3="1.957651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.040082" y3="3.163015" z3="-0.661819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.718187" y3="2.642879" z3="1.584625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.75237" y3="-1.399573" z3="-1.639898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4539,-1.8374,.1918;3.2595,.9939,-1.5774;.1804,-3.016,-.6415;.892,-1.9979,1.5794;1.7434,-1.0991,-.6709;-4.1989,1.8445,-.037;2.0945,.79,.7407;-.9349,-.7497,.1404;-1.7987,-.7905,-.9644;-1.1673,.1481,1.1915;-3.1444,.9716,.0363;-2.8912,.0584,-1.0142;-2.2618,.9959,1.1405;2.2605,.1566,-.3829;3.4467,2.2925,-.4243;2.7646,1.9998,.714;-4.5035,2.2926,.8148;-4.9437,1.635,-.6857;-1.6217,-1.4958,-1.7689;-.4949,.1721,2.0399;-3.5652,.0219,-1.8646;-2.4475,1.6864,1.9577;4.0401,3.163,-.6618;2.7182,2.6429,1.5846;1.7524,-1.3996,-1.6399;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.360977 0.000000 1.469017 5.141570 0.000000 1.463947 4.951863 2.544631 0.000000 1.718219 2.738761 2.473525 2.568344 0.000000 5.937837 7.663199 6.570254 6.579882 6.661649 0.000000 3.145855 2.602325 4.478770 3.149884 2.384153 6.428372 0.000000 1.764837 4.856328 2.644115 2.639413 2.820197 4.173143 3.450823 0.000000 2.739831 5.398621 2.995559 3.894651 3.567553 3.683065 4.534531 1.402955 0.000000 2.751320 5.289453 3.897058 2.999382 3.673629 3.684867 3.354748 1.401685 2.434650 0.000000 4.567521 6.604137 5.235826 5.243234 5.355183 1.370948 5.289155 2.802722 2.432567 2.433457 0.000000 4.029616 6.246830 4.361752 5.026679 4.789200 2.419825 5.335863 2.411000 1.384447 2.800896 1.414776 0.000000 4.037680 6.154037 5.023431 4.370585 4.869457 2.420590 4.379469 2.409956 2.799390 1.385437 1.413830 2.432685 0.000000 2.751408 1.768035 3.802437 3.219461 1.388122 6.685290 1.300450 3.362398 4.208554 3.772038 5.482056 5.191111 4.845274 0.000000 5.137432 1.746747 6.236650 5.380400 3.803267 7.668494 2.333038 5.363961 6.108241 5.338326 6.737908 6.745910 6.059439 2.443589 0.000000 4.509627 2.550931 5.802873 4.498548 3.544525 7.005667 1.383246 4.644906 5.605953 4.372248 6.036006 6.224444 5.143439 2.203379 1.358907 0.000000 6.482370 8.226393 7.227776 6.935749 7.261834 1.009573 6.767322 4.737628 4.470770 3.983888 2.049027 3.307117 2.610111 7.193666 8.046134 7.274709 0.000000 6.477740 8.276355 6.920196 7.237655 7.224384 1.009617 7.230771 4.736981 3.981441 4.471685 2.049081 2.608906 3.306945 7.360523 8.420109 7.842836 1.696452 0.000000 2.875558 5.482796 2.613318 4.216831 3.561829 4.560610 5.033123 2.161851 1.084362 3.416497 3.415401 2.143931 3.883653 4.440986 6.468943 6.133787 5.415942 4.691526 0.000000 2.890325 5.277885 4.220134 2.616189 3.738206 4.564051 2.962267 2.156716 3.413552 1.082804 3.416653 3.883644 2.146977 3.669150 5.109291 3.965256 4.697464 5.418532 4.307925 0.000000 4.882472 6.899540 4.975320 5.983898 5.555385 2.657733 6.277659 3.396092 2.142652 3.886568 2.166132 1.085692 3.417312 6.012652 7.509738 7.115312 3.635372 2.427333 2.467727 4.969317 0.000000 4.894218 6.748733 5.981067 4.986893 5.677228 2.659221 4.786838 3.394784 3.885169 2.142967 2.165274 3.417509 1.085793 5.475703 6.386049 5.367551 2.429158 3.636084 4.969412 2.472306 4.316160 0.000000 6.212431 2.480452 7.285418 6.447347 4.841501 8.367203 3.373937 6.379906 7.057846 6.296111 7.543662 7.602950 6.903546 3.504787 1.079954 2.207450 8.713816 9.112797 7.415210 6.067247 8.315842 7.150533 0.000000 5.209650 3.606997 6.589258 4.987145 4.476549 7.149383 2.129419 5.190403 6.219957 4.634144 6.289736 6.700618 5.264060 3.203498 2.165442 1.083358 7.271023 8.054454 6.870861 4.078759 7.631984 5.266672 2.657905 0.000000 2.287575 2.829140 2.465903 3.385569 1.014610 6.965018 3.252435 3.288371 3.665664 4.351584 5.693007 4.907076 5.439011 2.063928 4.240285 4.256910 7.667722 7.413222 3.377883 4.589292 5.508849 6.332783 5.196872 5.260396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6213197 0.3058948 0.2479041</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="0.454192" y3="-1.83674" z3="0.19142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.263402" y3="0.991977" z3="-1.575604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.180122" y3="-3.015192" z3="-0.641718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.892575" y3="-1.997099" z3="1.578934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.744821" y3="-1.099799" z3="-0.670995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.199949" y3="1.843757" z3="-0.036927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.093159" y3="0.7905" z3="0.739998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.934603" y3="-0.7489" z3="0.139905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.799063" y3="-0.790823" z3="-0.964291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.166591" y3="0.149463" z3="1.190556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.144913" y3="0.97128" z3="0.0362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.891912" y3="0.057656" z3="-1.013948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.261569" y3="0.996735" z3="1.139805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.260913" y3="0.156342" z3="-0.382856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.449032" y3="2.291238" z3="-0.422932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.764597" y3="1.999606" z3="0.714217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.504423" y3="2.291373" z3="0.815254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.945343" y3="1.632591" z3="-0.684355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.622349" y3="-1.496539" z3="-1.76839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.493661" y3="0.174353" z3="2.038486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.566495" y3="0.020357" z3="-1.863818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.446975" y3="1.687646" z3="1.956639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.043215" y3="3.161341" z3="-0.659941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.716838" y3="2.643224" z3="1.584352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.747459" y3="-1.395056" z3="-1.641741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4542,-1.8367,.1914;3.2634,.992,-1.5756;.1801,-3.0152,-.6417;.8926,-1.9971,1.5789;1.7448,-1.0998,-.671;-4.1999,1.8438,-.0369;2.0932,.7905,.74;-.9346,-.7489,.1399;-1.7991,-.7908,-.9643;-1.1666,.1495,1.1906;-3.1449,.9713,.0362;-2.8919,.0577,-1.0139;-2.2616,.9967,1.1398;2.2609,.1563,-.3829;3.449,2.2912,-.4229;2.7646,1.9996,.7142;-4.5044,2.2914,.8153;-4.9453,1.6326,-.6844;-1.6223,-1.4965,-1.7684;-.4937,.1744,2.0385;-3.5665,.0204,-1.8638;-2.447,1.6876,1.9566;4.0432,3.1613,-.6599;2.7168,2.6432,1.5844;1.7475,-1.3951,-1.6417;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6218413 0.3057286 0.2478214</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="0.454148" y3="-1.836664" z3="0.191179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.264887" y3="0.991457" z3="-1.575051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.180195" y3="-3.015163" z3="-0.641923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.892599" y3="-1.996893" z3="1.578679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.744316" y3="-1.099265" z3="-0.671362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.200123" y3="1.843725" z3="-0.036722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.092618" y3="0.790998" z3="0.739628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.934759" y3="-0.748982" z3="0.139808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.799365" y3="-0.790975" z3="-0.964268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.166591" y3="0.14944" z3="1.190432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.145095" y3="0.971166" z3="0.036337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.892234" y3="0.057493" z3="-1.013801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.26159" y3="0.996696" z3="1.139803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.261053" y3="0.156499" z3="-0.38292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.449924" y3="2.290998" z3="-0.422588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.764219" y3="2.000011" z3="0.713965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.504515" y3="2.291363" z3="0.815492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.945645" y3="1.632517" z3="-0.684009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.622758" y3="-1.496718" z3="-1.768365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.493522" y3="0.17438" z3="2.038259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.566935" y3="0.020151" z3="-1.863575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.446876" y3="1.68766" z3="1.956619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.044567" y3="3.16085" z3="-0.659368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.715844" y3="2.643957" z3="1.583824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.748119" y3="-1.395409" z3="-1.641825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4541,-1.8367,.1912;3.2649,.9915,-1.5751;.1802,-3.0152,-.6419;.8926,-1.9969,1.5787;1.7443,-1.0993,-.6714;-4.2001,1.8437,-.0367;2.0926,.791,.7396;-.9348,-.749,.1398;-1.7994,-.791,-.9643;-1.1666,.1494,1.1904;-3.1451,.9712,.0363;-2.8922,.0575,-1.0138;-2.2616,.9967,1.1398;2.2611,.1565,-.3829;3.4499,2.291,-.4226;2.7642,2,.714;-4.5045,2.2914,.8155;-4.9456,1.6325,-.684;-1.6228,-1.4967,-1.7684;-.4935,.1744,2.0383;-3.5669,.0202,-1.8636;-2.4469,1.6877,1.9566;4.0446,3.1608,-.6594;2.7158,2.644,1.5838;1.7481,-1.3954,-1.6418;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.360973 0.000000 1.469003 5.141892 0.000000 1.463923 4.950151 2.544694 0.000000 1.718217 2.738595 2.473461 2.567849 0.000000 5.937965 7.669366 6.569797 6.579945 6.663356 0.000000 3.144835 2.602332 4.478047 3.149030 2.384386 6.427249 0.000000 1.764866 4.858692 2.643823 2.639483 2.821017 4.173235 3.449106 0.000000 2.739862 5.403403 2.994925 3.894546 3.569105 3.683154 4.533588 1.402957 0.000000 2.751346 5.291019 3.896930 2.999624 3.674088 3.684946 3.352202 1.401684 2.434649 0.000000 4.567541 6.609452 5.235304 5.243202 5.356665 1.371051 5.287789 2.802713 2.432558 2.433444 0.000000 4.029650 6.252794 4.361115 5.026571 4.790924 2.419893 5.334912 2.411000 1.384454 2.800882 1.414753 0.000000 4.037703 6.157305 5.023134 4.370709 4.870386 2.420656 4.377394 2.409951 2.799381 1.385435 1.413814 2.432658 0.000000 2.750853 1.768053 3.802170 3.218328 1.388221 6.686806 1.300413 3.362492 4.209830 3.771502 5.483238 5.192705 4.845505 0.000000 5.137020 1.746774 6.236553 5.378754 3.803271 7.672820 2.333030 5.364999 6.111220 5.338569 6.741428 6.749893 6.061162 2.443579 0.000000 4.508859 2.550969 5.802378 4.497325 3.544692 7.006426 1.383264 4.644250 5.606457 4.370687 6.036364 6.225272 5.142640 2.203377 1.358903 0.000000 6.482184 8.232136 7.227018 6.935448 7.263263 1.009606 6.766019 4.737448 4.470592 3.983737 2.048909 3.306954 2.609991 7.194912 8.050214 7.275280 0.000000 6.477571 8.283583 6.919316 7.237228 7.226228 1.009650 7.229940 4.736815 3.981323 4.471498 2.048966 2.608823 3.306767 7.362458 8.425409 7.844194 1.696224 0.000000 2.875572 5.487938 2.612506 4.216623 3.563506 4.560697 5.032663 2.161846 1.084360 3.416490 3.415393 2.143947 3.883641 4.442587 6.472250 6.134709 5.415755 4.691430 0.000000 2.890343 5.277240 4.220244 2.616672 3.737933 4.564115 2.958848 2.156712 3.413547 1.082800 3.416636 3.883627 2.146973 3.667440 5.107505 3.962267 4.697323 5.418330 4.307916 0.000000 4.882508 6.906553 4.974590 5.983730 5.557324 2.657769 6.277054 3.396094 2.142658 3.886557 2.166112 1.085694 3.417286 6.014680 7.514619 7.116675 3.635225 2.427332 2.467748 4.969302 0.000000 4.894240 6.751417 5.980842 4.987070 5.677969 2.659255 4.784567 3.394780 3.885162 2.142965 2.165261 3.417482 1.085795 5.475628 6.387245 5.366309 2.429096 3.635904 4.969401 2.472302 4.316132 0.000000 6.212059 2.480452 7.285384 6.445624 4.841474 8.372419 3.373943 6.381156 7.061262 6.296548 7.547845 7.607605 6.905664 3.504778 1.079957 2.207460 8.718832 9.119228 7.418989 6.065513 8.321602 7.152098 0.000000 5.208712 3.607034 6.588558 4.986154 4.476766 7.148226 2.129445 5.188845 6.219215 4.631487 6.288366 6.699850 5.261699 3.203492 2.165443 1.083357 7.269679 8.053849 6.870650 4.074966 7.631659 5.263759 2.657931 0.000000 2.286694 2.828811 2.466129 3.386051 1.014650 6.960597 3.251211 3.284800 3.661839 4.347846 5.688624 4.902878 5.434831 2.063095 4.239373 4.255712 7.663298 7.408928 3.374772 4.586089 5.504796 6.328673 5.195998 5.259067 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6219617 0.3056710 0.2477820</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="0.454147" y3="-1.836591" z3="0.191282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.264402" y3="0.991714" z3="-1.575322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.180247" y3="-3.015132" z3="-0.641774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.892644" y3="-1.996767" z3="1.578776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.744306" y3="-1.099212" z3="-0.671334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.200226" y3="1.843652" z3="-0.036813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.092942" y3="0.790941" z3="0.739737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.934815" y3="-0.748969" z3="0.139866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.799354" y3="-0.790954" z3="-0.964262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.166752" y3="0.149412" z3="1.190507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.14518" y3="0.971138" z3="0.036286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.89224" y3="0.057489" z3="-1.01385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.261763" y3="0.996651" z3="1.139823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.261004" y3="0.156575" z3="-0.382949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.449925" y3="2.291054" z3="-0.422712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.764733" y3="1.999845" z3="0.714093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.504674" y3="2.29129" z3="0.815377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.945677" y3="1.632482" z3="-0.684188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.622675" y3="-1.496671" z3="-1.768368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.493755" y3="0.174336" z3="2.038389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.566885" y3="0.020149" z3="-1.863668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.447124" y3="1.687587" z3="1.956645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.04452" y3="3.160917" z3="-0.659569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.716756" y3="2.643622" z3="1.5841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.747974" y3="-1.395267" z3="-1.641824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4541,-1.8366,.1913;3.2644,.9917,-1.5753;.1802,-3.0151,-.6418;.8926,-1.9968,1.5788;1.7443,-1.0992,-.6713;-4.2002,1.8437,-.0368;2.0929,.7909,.7397;-.9348,-.749,.1399;-1.7994,-.791,-.9643;-1.1668,.1494,1.1905;-3.1452,.9711,.0363;-2.8922,.0575,-1.0138;-2.2618,.9967,1.1398;2.261,.1566,-.3829;3.4499,2.2911,-.4227;2.7647,1.9998,.7141;-4.5047,2.2913,.8154;-4.9457,1.6325,-.6842;-1.6227,-1.4967,-1.7684;-.4938,.1743,2.0384;-3.5669,.0201,-1.8637;-2.4471,1.6876,1.9566;4.0445,3.1609,-.6596;2.7168,2.6436,1.5841;1.748,-1.3953,-1.6418;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.360933 0.000000 1.469000 5.141823 0.000000 1.463924 4.950211 2.544684 0.000000 1.718239 2.738587 2.473440 2.567864 0.000000 5.937963 7.668995 6.569803 6.579991 6.663372 0.000000 3.144897 2.602331 4.478076 3.148971 2.384396 6.427690 0.000000 1.764874 4.858526 2.643827 2.639520 2.821064 4.173226 3.449417 0.000000 2.739873 5.403048 2.994960 3.894596 3.569083 3.683138 4.533869 1.402957 0.000000 2.751358 5.290975 3.896922 2.999658 3.674203 3.684933 3.352665 1.401688 2.434646 0.000000 4.567551 6.609119 5.235321 5.243259 5.356692 1.371039 5.288217 2.802715 2.432553 2.433441 0.000000 4.029664 6.252381 4.361149 5.026632 4.790911 2.419878 5.335266 2.411006 1.384455 2.800884 1.414751 0.000000 4.037717 6.157154 5.023137 4.370758 4.870474 2.420645 4.377881 2.409958 2.799380 1.385436 1.413813 2.432660 0.000000 2.750852 1.768055 3.802140 3.218331 1.388216 6.686819 1.300419 3.362530 4.209779 3.771648 5.483256 5.192666 4.845615 0.000000 5.137036 1.746772 6.236538 5.378760 3.803269 7.672933 2.333030 5.365089 6.111218 5.338803 6.741533 6.749912 6.061384 2.443587 0.000000 4.508922 2.550964 5.802408 4.497255 3.544690 7.007061 1.383260 4.644606 5.606810 4.371229 6.036947 6.225743 5.143278 2.203381 1.358903 0.000000 6.482191 8.231822 7.227025 6.935507 7.263302 1.009602 6.766484 4.737445 4.470582 3.983728 2.048904 3.306945 2.609981 7.194956 8.050374 7.275952 0.000000 6.477578 8.283122 6.919336 7.237296 7.226215 1.009645 7.230346 4.736812 3.981311 4.471493 2.048962 2.608809 3.306764 7.362425 8.425451 7.844779 1.696233 0.000000 2.875580 5.487518 2.612560 4.216669 3.563428 4.560681 5.032849 2.161843 1.084361 3.416489 3.415389 2.143946 3.883640 4.442473 6.472165 6.134947 5.415746 4.691416 0.000000 2.890355 5.277381 4.220220 2.616684 3.738106 4.564100 2.959341 2.156714 3.413544 1.082797 3.416630 3.883626 2.146969 3.667681 5.107849 3.962825 4.697310 5.418323 4.307914 0.000000 4.882520 6.906054 4.974632 5.983792 5.557282 2.657759 6.277379 3.396099 2.142659 3.886558 2.166112 1.085694 3.417288 6.014602 7.514586 7.117122 3.635218 2.427315 2.467748 4.969301 0.000000 4.894253 6.751338 5.980839 4.987114 5.678081 2.659248 4.785085 3.394786 3.885160 2.142966 2.165262 3.417483 1.085795 5.475781 6.387543 5.367019 2.429086 3.635904 4.969400 2.472299 4.316133 0.000000 6.212070 2.480449 7.285363 6.445635 4.841469 8.372506 3.373944 6.381229 7.061231 6.296769 7.547922 7.607589 6.905872 3.504785 1.079956 2.207463 8.718970 9.119230 7.418872 6.065853 8.321524 7.152393 0.000000 5.208805 3.607029 6.588618 4.986043 4.476767 7.149262 2.129441 5.189359 6.219783 4.632238 6.289294 6.700616 5.262656 3.203497 2.165441 1.083357 7.270772 8.054837 6.871078 4.075675 7.632421 5.264831 2.657932 0.000000 2.286708 2.828720 2.466137 3.386097 1.014650 6.960442 3.251207 3.284734 3.661669 4.347846 5.688487 4.902697 5.434779 2.063051 4.239321 4.255694 7.663168 7.408731 3.374547 4.586171 5.504575 6.328651 5.195937 5.259064 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6219445 0.3056638 0.2477842</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="0.45415" y3="-1.836594" z3="0.191282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.264267" y3="0.991816" z3="-1.575357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.180261" y3="-3.015143" z3="-0.641763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.892665" y3="-1.996751" z3="1.57877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.744301" y3="-1.099199" z3="-0.671351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.200215" y3="1.843657" z3="-0.036853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.093037" y3="0.790878" z3="0.739804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.934823" y3="-0.748988" z3="0.139862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.799389" y3="-0.791014" z3="-0.964242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.166728" y3="0.149441" z3="1.190471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.145176" y3="0.971133" z3="0.036261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.892271" y3="0.057435" z3="-1.01384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.261732" y3="0.996689" z3="1.139775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.260994" y3="0.156582" z3="-0.382935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.449883" y3="2.291083" z3="-0.422681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.764805" y3="1.99979" z3="0.714172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.504642" y3="2.291332" z3="0.815325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.945682" y3="1.632468" z3="-0.684205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.622734" y3="-1.496766" z3="-1.768322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.49371" y3="0.174396" z3="2.038336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.566938" y3="0.020061" z3="-1.863639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.447067" y3="1.687664" z3="1.956569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.044446" y3="3.160966" z3="-0.659543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.716911" y3="2.643511" z3="1.584226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.747866" y3="-1.39516" z3="-1.641871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4541,-1.8366,.1913;3.2643,.9918,-1.5754;.1803,-3.0151,-.6418;.8927,-1.9968,1.5788;1.7443,-1.0992,-.6714;-4.2002,1.8437,-.0369;2.093,.7909,.7398;-.9348,-.749,.1399;-1.7994,-.791,-.9642;-1.1667,.1494,1.1905;-3.1452,.9711,.0363;-2.8923,.0574,-1.0138;-2.2617,.9967,1.1398;2.261,.1566,-.3829;3.4499,2.2911,-.4227;2.7648,1.9998,.7142;-4.5046,2.2913,.8153;-4.9457,1.6325,-.6842;-1.6227,-1.4968,-1.7683;-.4937,.1744,2.0383;-3.5669,.0201,-1.8636;-2.4471,1.6877,1.9566;4.0444,3.161,-.6595;2.7169,2.6435,1.5842;1.7479,-1.3952,-1.6419;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.360926 0.000000 1.468998 5.141829 0.000000 1.463922 4.950207 2.544682 0.000000 1.718248 2.738588 2.473446 2.567865 0.000000 5.937964 7.668841 6.569812 6.580000 6.663353 0.000000 3.144906 2.602331 4.478083 3.148909 2.384400 6.427796 0.000000 1.764873 4.858470 2.643825 2.639523 2.821067 4.173227 3.449500 0.000000 2.739874 5.403013 2.994955 3.894594 3.569104 3.683139 4.533997 1.402956 0.000000 2.751356 5.290852 3.896929 2.999669 3.674177 3.684934 3.352701 1.401689 2.434647 0.000000 4.567550 6.608986 5.235326 5.243265 5.356676 1.371041 5.288320 2.802714 2.432552 2.433441 0.000000 4.029665 6.252305 4.361150 5.026633 4.790918 2.419879 5.335400 2.411006 1.384455 2.800884 1.414750 0.000000 4.037716 6.156999 5.023147 4.370769 4.870444 2.420646 4.377939 2.409959 2.799380 1.385436 1.413813 2.432660 0.000000 2.750847 1.768062 3.802141 3.218300 1.388215 6.686794 1.300417 3.362531 4.209817 3.771595 5.483237 5.192688 4.845562 0.000000 5.137031 1.746772 6.236542 5.378726 3.803269 7.672878 2.333028 5.365084 6.111257 5.338725 6.741490 6.749931 6.061293 2.443590 0.000000 4.508923 2.550965 5.802412 4.497197 3.544692 7.007134 1.383257 4.644659 5.606918 4.371224 6.037017 6.225856 5.143290 2.203381 1.358904 0.000000 6.482193 8.231650 7.227040 6.935519 7.263278 1.009602 6.766567 4.737447 4.470583 3.983730 2.048906 3.306945 2.609983 7.194916 8.050288 7.275994 0.000000 6.477581 8.282985 6.919348 7.237304 7.226205 1.009646 7.230465 4.736814 3.981312 4.471495 2.048965 2.608809 3.306766 7.362416 8.425418 7.844870 1.696233 0.000000 2.875583 5.487536 2.612546 4.216662 3.563471 4.560683 5.032987 2.161842 1.084361 3.416489 3.415388 2.143947 3.883641 4.442544 6.472248 6.135078 5.415747 4.691418 0.000000 2.890351 5.277247 4.220228 2.616699 3.738066 4.564102 2.959306 2.156715 3.413545 1.082797 3.416630 3.883626 2.146970 3.667596 5.107728 3.962750 4.697313 5.418325 4.307914 0.000000 4.882522 6.905995 4.974630 5.983792 5.557297 2.657760 6.277530 3.396098 2.142659 3.886558 2.166112 1.085693 3.417288 6.014641 7.514631 7.117261 3.635218 2.427315 2.467748 4.969301 0.000000 4.894252 6.751151 5.980851 4.987129 5.678040 2.659248 4.785111 3.394787 3.885161 2.142966 2.165262 3.417483 1.085795 5.475703 6.387407 5.366990 2.429088 3.635906 4.969400 2.472300 4.316133 0.000000 6.212064 2.480445 7.285366 6.445604 4.841468 8.372424 3.373943 6.381215 7.061260 6.296679 7.547858 7.607593 6.905760 3.504788 1.079956 2.207465 8.718853 9.119172 7.418948 6.065724 8.321556 7.152230 0.000000 5.208812 3.607029 6.588625 4.985974 4.476771 7.149427 2.129441 5.189450 6.219937 4.632286 6.289444 6.700795 5.262742 3.203498 2.165439 1.083357 7.270906 8.055018 6.871244 4.075639 7.632628 5.264879 2.657932 0.000000 2.286704 2.828701 2.466160 3.386121 1.014650 6.960294 3.251197 3.284651 3.661583 4.347737 5.688350 4.902583 5.434646 2.063037 4.239301 4.255678 7.663022 7.408592 3.374501 4.586076 5.504468 6.328511 5.195915 5.259051 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6219358 0.3056670 0.2477863</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="0.454146" y3="-1.836582" z3="0.191269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.264254" y3="0.991862" z3="-1.575355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.180268" y3="-3.015134" z3="-0.641772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.89268" y3="-1.996728" z3="1.57875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.744281" y3="-1.099163" z3="-0.671383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.200238" y3="1.843646" z3="-0.036875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.093088" y3="0.790858" z3="0.739833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.934837" y3="-0.748991" z3="0.139853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.799433" y3="-0.791062" z3="-0.964225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.166712" y3="0.14948" z3="1.190434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.145193" y3="0.971124" z3="0.036245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.892318" y3="0.057383" z3="-1.013826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.261718" y3="0.996725" z3="1.139733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.261003" y3="0.156595" z3="-0.382927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.44992" y3="2.291084" z3="-0.422637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.764871" y3="1.999761" z3="0.714226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.504648" y3="2.29134" z3="0.815301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.945725" y3="1.632419" z3="-0.684192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.622798" y3="-1.496847" z3="-1.768281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.49367" y3="0.174468" z3="2.038279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.56701" y3="0.019973" z3="-1.863603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.447031" y3="1.687733" z3="1.956505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.044487" y3="3.160968" z3="-0.659486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.717012" y3="2.643454" z3="1.584302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.7478" y3="-1.395077" z3="-1.641918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4541,-1.8366,.1913;3.2643,.9919,-1.5754;.1803,-3.0151,-.6418;.8927,-1.9967,1.5788;1.7443,-1.0992,-.6714;-4.2002,1.8436,-.0369;2.0931,.7909,.7398;-.9348,-.749,.1399;-1.7994,-.7911,-.9642;-1.1667,.1495,1.1904;-3.1452,.9711,.0362;-2.8923,.0574,-1.0138;-2.2617,.9967,1.1397;2.261,.1566,-.3829;3.4499,2.2911,-.4226;2.7649,1.9998,.7142;-4.5046,2.2913,.8153;-4.9457,1.6324,-.6842;-1.6228,-1.4968,-1.7683;-.4937,.1745,2.0383;-3.567,.02,-1.8636;-2.447,1.6877,1.9565;4.0445,3.161,-.6595;2.717,2.6435,1.5843;1.7478,-1.3951,-1.6419;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.360936 0.000000 1.468996 5.141845 0.000000 1.463920 4.950193 2.544680 0.000000 1.718256 2.738589 2.473450 2.567868 0.000000 5.937965 7.668840 6.569815 6.580010 6.663335 0.000000 3.144916 2.602332 4.478089 3.148872 2.384403 6.427876 0.000000 1.764872 4.858485 2.643823 2.639525 2.821063 4.173230 3.449557 0.000000 2.739872 5.403076 2.994943 3.894589 3.569116 3.683142 4.534094 1.402956 0.000000 2.751355 5.290809 3.896936 2.999682 3.674147 3.684938 3.352716 1.401690 2.434648 0.000000 4.567547 6.608986 5.235326 5.243270 5.356657 1.371044 5.288394 2.802713 2.432552 2.433441 0.000000 4.029662 6.252355 4.361143 5.026632 4.790920 2.419881 5.335501 2.411005 1.384455 2.800885 1.414750 0.000000 4.037714 6.156955 5.023153 4.370781 4.870413 2.420649 4.377972 2.409958 2.799380 1.385436 1.413813 2.432660 0.000000 2.750852 1.768070 3.802147 3.218273 1.388214 6.686817 1.300414 3.362555 4.209881 3.771571 5.483257 5.192744 4.845546 0.000000 5.137039 1.746771 6.236553 5.378695 3.803270 7.672935 2.333026 5.365124 6.111355 5.338704 6.741542 6.750030 6.061285 2.443593 0.000000 4.508932 2.550966 5.802420 4.497157 3.544693 7.007230 1.383255 4.644716 5.607028 4.371231 6.037103 6.225977 5.143320 2.203382 1.358904 0.000000 6.482191 8.231629 7.227043 6.935527 7.263254 1.009603 6.766628 4.737446 4.470582 3.983730 2.048906 3.306944 2.609984 7.194923 8.050320 7.276067 0.000000 6.477577 8.283009 6.919346 7.237305 7.226194 1.009647 7.230557 4.736812 3.981310 4.471495 2.048965 2.608808 3.306765 7.362455 8.425503 7.844986 1.696232 0.000000 2.875579 5.487639 2.612521 4.216649 3.563504 4.560686 5.033095 2.161841 1.084361 3.416489 3.415388 2.143948 3.883640 4.442633 6.472376 6.135206 5.415746 4.691417 0.000000 2.890351 5.277166 4.220240 2.616721 3.738025 4.564106 2.959259 2.156716 3.413545 1.082797 3.416631 3.883627 2.146971 3.667531 5.107649 3.962689 4.697314 5.418326 4.307914 0.000000 4.882519 6.906072 4.974619 5.983787 5.557307 2.657762 6.277647 3.396097 2.142659 3.886559 2.166112 1.085693 3.417288 6.014715 7.514761 7.117407 3.635216 2.427313 2.467749 4.969302 0.000000 4.894251 6.751078 5.980861 4.987146 5.678000 2.659249 4.785118 3.394787 3.885161 2.142967 2.165261 3.417483 1.085795 5.475665 6.387361 5.366987 2.429089 3.635905 4.969400 2.472302 4.316133 0.000000 6.212072 2.480444 7.285378 6.445573 4.841468 8.372483 3.373941 6.381253 7.061361 6.296655 7.547911 7.607697 6.905749 3.504791 1.079956 2.207466 8.718885 9.119264 7.419083 6.065640 8.321697 7.152177 0.000000 5.208823 3.607030 6.588634 4.985931 4.476774 7.149563 2.129442 5.189520 6.220062 4.632317 6.289564 6.700941 5.262805 3.203499 2.165438 1.083357 7.271019 8.055172 6.871380 4.075594 7.632800 5.264911 2.657931 0.000000 2.286709 2.828700 2.466178 3.386135 1.014650 6.960219 3.251196 3.284612 3.661552 4.347672 5.688278 4.902533 5.434568 2.063037 4.239298 4.255676 7.662943 7.408525 3.374501 4.586012 5.504427 6.328426 5.195911 5.259049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6219391 0.3056641 0.2477848</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="0.454146" y3="-1.836582" z3="0.191269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.264254" y3="0.991862" z3="-1.575355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.180268" y3="-3.015134" z3="-0.641772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.89268" y3="-1.996728" z3="1.57875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.744281" y3="-1.099163" z3="-0.671383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-4.200238" y3="1.843646" z3="-0.036875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.093088" y3="0.790858" z3="0.739833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.934837" y3="-0.748991" z3="0.139853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.799433" y3="-0.791062" z3="-0.964225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.166712" y3="0.14948" z3="1.190434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-3.145193" y3="0.971124" z3="0.036245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.892318" y3="0.057383" z3="-1.013826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.261718" y3="0.996725" z3="1.139733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.261003" y3="0.156595" z3="-0.382927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.44992" y3="2.291084" z3="-0.422637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.764871" y3="1.999761" z3="0.714226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-4.504648" y3="2.29134" z3="0.815301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-4.945725" y3="1.632419" z3="-0.684192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.622798" y3="-1.496847" z3="-1.768281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.49367" y3="0.174468" z3="2.038279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.56701" y3="0.019973" z3="-1.863603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.447031" y3="1.687733" z3="1.956505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="4.044487" y3="3.160968" z3="-0.659486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="2.717012" y3="2.643454" z3="1.584302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="1.7478" y3="-1.395077" z3="-1.641918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N3O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.24519999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4541,-1.8366,.1913;3.2643,.9919,-1.5754;.1803,-3.0151,-.6418;.8927,-1.9967,1.5788;1.7443,-1.0992,-.6714;-4.2002,1.8436,-.0369;2.0931,.7909,.7398;-.9348,-.749,.1399;-1.7994,-.7911,-.9642;-1.1667,.1495,1.1904;-3.1452,.9711,.0362;-2.8923,.0574,-1.0138;-2.2617,.9967,1.1397;2.261,.1566,-.3829;3.4499,2.2911,-.4226;2.7649,1.9998,.7142;-4.5046,2.2913,.8153;-4.9457,1.6324,-.6842;-1.6228,-1.4968,-1.7683;-.4937,.1745,2.0383;-3.567,.02,-1.8636;-2.447,1.6877,1.9565;4.0445,3.161,-.6595;2.717,2.6435,1.5843;1.7478,-1.3951,-1.6419;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.360936 0.000000 1.468996 5.141845 0.000000 1.463920 4.950193 2.544680 0.000000 1.718256 2.738589 2.473450 2.567868 0.000000 5.937965 7.668840 6.569815 6.580010 6.663335 0.000000 3.144916 2.602332 4.478089 3.148872 2.384403 6.427876 0.000000 1.764872 4.858485 2.643823 2.639525 2.821063 4.173230 3.449557 0.000000 2.739872 5.403076 2.994943 3.894589 3.569116 3.683142 4.534094 1.402956 0.000000 2.751355 5.290809 3.896936 2.999682 3.674147 3.684938 3.352716 1.401690 2.434648 0.000000 4.567547 6.608986 5.235326 5.243270 5.356657 1.371044 5.288394 2.802713 2.432552 2.433441 0.000000 4.029662 6.252355 4.361143 5.026632 4.790920 2.419881 5.335501 2.411005 1.384455 2.800885 1.414750 0.000000 4.037714 6.156955 5.023153 4.370781 4.870413 2.420649 4.377972 2.409958 2.799380 1.385436 1.413813 2.432660 0.000000 2.750852 1.768070 3.802147 3.218273 1.388214 6.686817 1.300414 3.362555 4.209881 3.771571 5.483257 5.192744 4.845546 0.000000 5.137039 1.746771 6.236553 5.378695 3.803270 7.672935 2.333026 5.365124 6.111355 5.338704 6.741542 6.750030 6.061285 2.443593 0.000000 4.508932 2.550966 5.802420 4.497157 3.544693 7.007230 1.383255 4.644716 5.607028 4.371231 6.037103 6.225977 5.143320 2.203382 1.358904 0.000000 6.482191 8.231629 7.227043 6.935527 7.263254 1.009603 6.766628 4.737446 4.470582 3.983730 2.048906 3.306944 2.609984 7.194923 8.050320 7.276067 0.000000 6.477577 8.283009 6.919346 7.237305 7.226194 1.009647 7.230557 4.736812 3.981310 4.471495 2.048965 2.608808 3.306765 7.362455 8.425503 7.844986 1.696232 0.000000 2.875579 5.487639 2.612521 4.216649 3.563504 4.560686 5.033095 2.161841 1.084361 3.416489 3.415388 2.143948 3.883640 4.442633 6.472376 6.135206 5.415746 4.691417 0.000000 2.890351 5.277166 4.220240 2.616721 3.738025 4.564106 2.959259 2.156716 3.413545 1.082797 3.416631 3.883627 2.146971 3.667531 5.107649 3.962689 4.697314 5.418326 4.307914 0.000000 4.882519 6.906072 4.974619 5.983787 5.557307 2.657762 6.277647 3.396097 2.142659 3.886559 2.166112 1.085693 3.417288 6.014715 7.514761 7.117407 3.635216 2.427313 2.467749 4.969302 0.000000 4.894251 6.751078 5.980861 4.987146 5.678000 2.659249 4.785118 3.394787 3.885161 2.142967 2.165261 3.417483 1.085795 5.475665 6.387361 5.366987 2.429089 3.635905 4.969400 2.472302 4.316133 0.000000 6.212072 2.480444 7.285378 6.445573 4.841468 8.372483 3.373941 6.381253 7.061361 6.296655 7.547911 7.607697 6.905749 3.504791 1.079956 2.207466 8.718885 9.119264 7.419083 6.065640 8.321697 7.152177 0.000000 5.208823 3.607030 6.588634 4.985931 4.476774 7.149563 2.129442 5.189520 6.220062 4.632317 6.289564 6.700941 5.262805 3.203499 2.165438 1.083357 7.271019 8.055172 6.871380 4.075594 7.632800 5.264911 2.657931 0.000000 2.286709 2.828700 2.466178 3.386135 1.014650 6.960219 3.251196 3.284612 3.661552 4.347672 5.688278 4.902533 5.434568 2.063037 4.239298 4.255676 7.662943 7.408525 3.374501 4.586012 5.504427 6.328426 5.195911 5.259049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6219391 0.3056641 0.2477848</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">16 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061617228 -0.056036986 0.031649868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003098297 0.001619658 0.006158440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011806142 0.011885704 -0.002646873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008758320 0.013086437 -0.021852170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016471787 0.013195719 -0.002601146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003567411 -0.004475304 0.000896418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005212006 -0.023022314 -0.015862908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006450500 0.006723641 -0.002203354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057555 -0.001462173 -0.003873313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000875138 0.001689633 0.002662084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003870598 0.003343501 -0.000374469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001548768 -0.002218721 -0.000361064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002128156 -0.001474872 0.001487338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039233973 0.064960169 0.011472886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004516429 -0.006896016 -0.000809685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000931115 0.002183695 0.001420760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260450 0.000681262 0.000035688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084562 0.000387507 -0.000606057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356663 0.000506264 -0.000495573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012255 0.000726909 0.000323732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000610033 -0.000510415 0.000272685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000504811 -0.000614223 -0.000170768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089067 -0.000786504 -0.000840845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445406 -0.001409942 -0.000746164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014070774 -0.022082629 -0.002935509</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064960169</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015111870</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1459.41377167</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27420.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  1 03:44:29 2021</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S S O O N N N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.197135 0.223077 -0.584190 -0.557083 -0.599300 -0.662758 -0.468998 -0.202511 -0.093287 -0.075965 0.280224 -0.120072 -0.123802 0.272819 -0.305117 0.102847 0.290084 0.290222 0.130949 0.129765 0.114666 0.113425 0.164591 0.131019 0.352259</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="61">-14.35413 -14.34025 -10.30195 -10.25149 -10.22535 -10.22292 -10.22041 -10.21435 -10.21283 -10.19894 -10.19809 -8.15431 -7.98365 -6.11979 -6.11855 -6.11694 -5.94779 -5.94421 -5.94019 -1.12491 -1.01500 -0.99248 -0.93453 -0.92571 -0.86116 -0.80539 -0.76736 -0.76346 -0.73953 -0.67815 -0.63117 -0.62339 -0.61202 -0.57574 -0.54764 -0.53205 -0.52558 -0.51728 -0.50084 -0.47082 -0.45927 -0.45453 -0.44090 -0.43735 -0.43406 -0.42417 -0.41136 -0.39916 -0.37071 -0.35772 -0.35649 -0.35015 -0.33407 -0.32933 -0.31703 -0.31650 -0.28936 -0.28700 -0.26770 -0.23237 -0.21849</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.03382 -0.01680 -0.01483 0.00132 0.03989 0.05147 0.07536 0.08343 0.09405 0.10631 0.11353 0.12284 0.12644 0.13342 0.14296 0.16176 0.16920 0.17123 0.18247 0.20131 0.21385 0.23434 0.24637 0.28127 0.29374 0.30055 0.31773 0.32427 0.33682 0.34343 0.35238 0.35795 0.36943 0.38863 0.40517 0.44060 0.45336 0.47814 0.49978 0.51345 0.52232 0.52876 0.54197 0.55524 0.56306 0.56457 0.57376 0.57966 0.58676 0.58882 0.59918 0.61293 0.61940 0.63279 0.63680 0.65729 0.68425 0.70729 0.71475 0.73137 0.73866 0.74634 0.76766 0.77096 0.77802 0.79294 0.79481 0.80612 0.81207 0.82325 0.82606 0.83967 0.84286 0.84787 0.85269 0.86500 0.87672 0.88256 0.88686 0.90307 0.91468 0.92206 0.95318 0.95431 0.97025 0.98071 0.98885 1.00285 1.01658 1.02341 1.03797 1.04277 1.06672 1.09184 1.11067 1.12768 1.14422 1.14733 1.15015 1.16257 1.18898 1.21003 1.24518 1.25670 1.27006 1.28853 1.29176 1.32440 1.34261 1.34925 1.37104 1.38434 1.38706 1.40089 1.40274 1.42632 1.43871 1.48709 1.53013 1.56428 1.59214 1.63865 1.67947 1.69803 1.70853 1.72004 1.73331 1.75137 1.76627 1.79283 1.79954 1.82267 1.82737 1.84838 1.85162 1.86611 1.88016 1.90567 1.91792 1.92105 1.94240 1.95150 1.95291 1.95909 1.97712 2.02241 2.04779 2.05515 2.06875 2.07630 2.09054 2.10398 2.11886 2.14114 2.14534 2.15584 2.19477 2.22576 2.23296 2.25755 2.26181 2.31393 2.33533 2.33835 2.35709 2.37036 2.38364 2.39782 2.40675 2.43256 2.45778 2.46312 2.47103 2.48527 2.49230 2.49571 2.50473 2.51640 2.55170 2.56777 2.58774 2.59405 2.59897 2.65546 2.66604 2.68418 2.69293 2.70352 2.72936 2.75775 2.76053 2.79289 2.83817 2.84410 2.90246 2.96278 2.98798 2.99243 3.05639 3.11110 3.17553 3.24215 3.24723 3.24791 3.28979 3.36001 3.36355 3.49856 3.58296 3.61126 3.76542 3.81109 3.93378 3.98363 4.03214 4.04646 4.11344 4.11775 4.14985 4.15805 4.17639 4.25005 4.37225 4.42462 4.42904 4.51460 4.79654</array>
                  </module>
               </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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S S O O N N N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.210592 0.243921 -0.571069 -0.553695 -0.668389 -0.663406 -0.461306 -0.205020 -0.089773 -0.073549 0.300246 -0.124329 -0.127700 0.286429 -0.311777 0.100486 0.294757 0.294726 0.134244 0.133376 0.116130 0.115198 0.160206 0.128251 0.331453</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">-5.2378 7.4313 -3.4576</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7269</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.4879 -112.6162 -100.8819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8713 -6.5089 9.2224</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.8408 -17.2876 -5.5533 -0.8713 -6.5089 9.2224</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-212.0492 69.6280 17.8502 -20.9805 79.8900 -11.1660 -39.8406 10.1923 15.5929 -5.2244</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2972.9555 -1638.4999 -658.7401 -240.6225 152.1597 -5.5393 28.8645 142.6771 61.2256 -691.4289 -669.3686 -360.9210 36.9619 3.2241 -33.8893</array>
                  </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">-1459.4137717</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.708E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.981E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.9815835,-12.8528766,-4.1287069,-0.6477773,-4.8391843,6.8566153</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9N3O2S2)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-2.0606963 2.9236798 -1.3603189</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.45414646" y3="-1.8365823" z3="0.1912686">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002570 -0.000000604 0.000004108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002622 -0.000005531 0.000003075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002714 -0.000001649 0.000005087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004118 0.000001104 0.000004846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000526 -0.000003004 0.000004315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001666 0.000003524 -0.000006414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000136 -0.000001862 0.000002408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001101 0.000000790 0.000000998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000397 0.000000029 -0.000000457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001644 0.000002667 -0.000000409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000301 0.000003103 -0.000004147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001124 0.000000966 -0.000002447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000475 0.000003298 -0.000003116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000110 -0.000002658 0.000003546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002103 -0.000004614 0.000001650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000856 -0.000001249 0.000000879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000993 0.000005109 -0.000007517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002140 0.000003503 -0.000006963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000291 -0.000001190 0.000001202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002515 0.000003010 0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001806 0.000000593 -0.000003206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000995 0.000004790 -0.000004190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003518 -0.000005148 0.000001426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000259 -0.000000866 0.000000402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000223 -0.000004109 0.000004793</array>
                     </property>
                  </atom>
                  <atom elementType="S" id="a2" x3="3.26425429" y3="0.9918624" z3="-1.57535534"/>
                  <atom elementType="O" id="a3" x3="0.18026804" y3="-3.0151337" z3="-0.64177172"/>
                  <atom elementType="O" id="a4" x3="0.89268045" y3="-1.99672798" z3="1.57874985"/>
                  <atom elementType="N" id="a5" x3="1.74428101" y3="-1.09916317" z3="-0.67138321"/>
                  <atom elementType="N" id="a6" x3="-4.20023784" y3="1.84364633" z3="-0.03687497"/>
                  <atom elementType="N" id="a7" x3="2.09308792" y3="0.7908579" z3="0.73983338"/>
                  <atom elementType="C" id="a8" x3="-0.93483698" y3="-0.74899116" z3="0.13985344"/>
                  <atom elementType="C" id="a9" x3="-1.79943294" y3="-0.7910623" z3="-0.96422484"/>
                  <atom elementType="C" id="a10" x3="-1.16671221" y3="0.14947967" z3="1.190434"/>
                  <atom elementType="C" id="a11" x3="-3.1451927" y3="0.97112361" z3="0.03624488"/>
                  <atom elementType="C" id="a12" x3="-2.89231774" y3="0.0573828" z3="-1.01382584"/>
                  <atom elementType="C" id="a13" x3="-2.26171834" y3="0.99672508" z3="1.13973276"/>
                  <atom elementType="C" id="a14" x3="2.26100278" y3="0.15659495" z3="-0.38292706"/>
                  <atom elementType="C" id="a15" x3="3.44992027" y3="2.29108444" z3="-0.42263671"/>
                  <atom elementType="C" id="a16" x3="2.76487125" y3="1.9997612" z3="0.7142264"/>
                  <atom elementType="H" id="a17" x3="-4.50464798" y3="2.29133966" z3="0.81530071"/>
                  <atom elementType="H" id="a18" x3="-4.94572482" y3="1.63241895" z3="-0.68419162"/>
                  <atom elementType="H" id="a19" x3="-1.62279842" y3="-1.4968468" z3="-1.76828097"/>
                  <atom elementType="H" id="a20" x3="-0.49367036" y3="0.17446824" z3="2.03827867"/>
                  <atom elementType="H" id="a21" x3="-3.56700981" y3="0.01997282" z3="-1.86360306"/>
                  <atom elementType="H" id="a22" x3="-2.44703137" y3="1.68773333" z3="1.95650478"/>
                  <atom elementType="H" id="a23" x3="4.04448701" y3="3.16096839" z3="-0.65948631"/>
                  <atom elementType="H" id="a24" x3="2.71701217" y3="2.64345437" z3="1.58430198"/>
                  <atom elementType="H" id="a25" x3="1.74779987" y3="-1.39507671" z3="-1.6419178"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.24519999999984</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4541,-1.8366,.1913;3.2643,.9919,-1.5754;.1803,-3.0151,-.6418;.8927,-1.9967,1.5787;1.7443,-1.0992,-.6714;-4.2002,1.8436,-.0369;2.0931,.7909,.7398;-.9348,-.749,.1399;-1.7994,-.7911,-.9642;-1.1667,.1495,1.1904;-3.1452,.9711,.0362;-2.8923,.0574,-1.0138;-2.2617,.9967,1.1397;2.261,.1566,-.3829;3.4499,2.2911,-.4226;2.7649,1.9998,.7142;-4.5046,2.2913,.8153;-4.9457,1.6324,-.6842;-1.6228,-1.4968,-1.7683;-.4937,.1745,2.0383;-3.567,.02,-1.8636;-2.447,1.6877,1.9565;4.0445,3.161,-.6595;2.717,2.6435,1.5843;1.7478,-1.3951,-1.6419;</scalar>
</formula>
</molecule>
         </module>
      </module>
      <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-ART</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</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: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">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RB3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.454146" y3="-1.836582" z3="0.191269">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S" id="a2" x3="3.264254" y3="0.991862" z3="-1.575355">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a3" x3="0.180268" y3="-3.015134" z3="-0.641772">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a4" x3="0.89268" y3="-1.996728" z3="1.57875">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a5" x3="1.744281" y3="-1.099163" z3="-0.671383">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a6" x3="-4.200238" y3="1.843646" z3="-0.036875">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a7" x3="2.093088" y3="0.790858" z3="0.739833">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a8" x3="-0.934837" y3="-0.748991" z3="0.139853">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a9" x3="-1.799433" y3="-0.791062" z3="-0.964225">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a10" x3="-1.166712" y3="0.14948" z3="1.190434">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.145193" y3="0.971124" z3="0.036245">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a12" x3="-2.892318" y3="0.057383" z3="-1.013826">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a13" x3="-2.261718" y3="0.996725" z3="1.139733">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a14" x3="2.261003" y3="0.156595" z3="-0.382927">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a15" x3="3.44992" y3="2.291084" z3="-0.422637">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a16" x3="2.764871" y3="1.999761" z3="0.714226">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a17" x3="-4.504648" y3="2.29134" z3="0.815301">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a18" x3="-4.945725" y3="1.632419" z3="-0.684192">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.622798" y3="-1.496847" z3="-1.768281">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.49367" y3="0.174468" z3="2.038279">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a21" x3="-3.56701" y3="0.019973" z3="-1.863603">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a22" x3="-2.447031" y3="1.687733" z3="1.956505">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a23" x3="4.044487" y3="3.160968" z3="-0.659486">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a24" x3="2.717012" y3="2.643454" z3="1.584302">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a25" x3="1.7478" y3="-1.395077" z3="-1.641918">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C9H9N3O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.24519999999984</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/9C.3N.2O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24;25/rA:25nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4541,-1.8366,.1913;3.2643,.9919,-1.5754;.1803,-3.0151,-.6418;.8927,-1.9967,1.5788;1.7443,-1.0992,-.6714;-4.2002,1.8436,-.0369;2.0931,.7909,.7398;-.9348,-.749,.1399;-1.7994,-.7911,-.9642;-1.1667,.1495,1.1904;-3.1452,.9711,.0362;-2.8923,.0574,-1.0138;-2.2617,.9967,1.1397;2.261,.1566,-.3829;3.4499,2.2911,-.4226;2.7649,1.9998,.7142;-4.5046,2.2913,.8153;-4.9457,1.6324,-.6842;-1.6228,-1.4968,-1.7683;-.4937,.1745,2.0383;-3.567,.02,-1.8636;-2.447,1.6877,1.9565;4.0445,3.161,-.6595;2.717,2.6435,1.5843;1.7478,-1.3951,-1.6419;</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 4 5 8 14 15 14 25 11 17 18 14 16 9 10 12 19 13 20 12 13 21 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.469 1.4639 1.7183 1.7649 1.7681 1.7468 1.3882 1.0146 1.371 1.0096 1.0096 1.3004 1.3833 1.403 1.4017 1.3845 1.0844 1.3854 1.0828 1.4147 1.4138 1.0857 1.0858 1.3589 1.08 1.0834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">3 3 3 4 4 5 14 1 1 14 11 11 17 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">4 5 8 5 8 8 15 14 25 25 17 18 18 16 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 7 7 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">120.3682 101.5133 109.3386 107.3293 109.3164 108.1693 88.0876 124.2896 110.9568 117.4696 117.9827 117.9849 114.2867 110.3387 119.3051 120.2228 120.4718 119.7553 120.1768 120.0597 119.6901 119.9236 120.3856 120.5963 120.7281 118.6408 120.685 119.8339 119.4804 120.7559 119.7721 119.4719 119.895 115.1596 124.9277 109.819 120.8568 129.3236 116.5945 118.8784 124.5269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 3 4 4 8 8 3 3 4 4 5 5 15 15 14 14 1 1 25 25 17 17 18 18 16 16 14 14 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 6 6 13 13 6 6 12 12 2 2 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">5 5 5 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">14 25 14 25 14 25 9 10 9 10 9 10 5 7 16 23 2 7 2 7 12 13 12 13 2 5 15 24 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 7 24 7 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">171.4205 22.2134 -61.4207 149.3723 56.4256 -92.7814 -24.7382 155.4742 -158.4285 21.7838 85.0054 -94.7823 -178.4425 0.1009 -0.2025 179.5391 -163.4506 18.1575 -16.0541 165.554 163.271 -18.9032 19.199 -162.9752 0.0313 178.491 -0.2039 179.9596 179.9618 1.0031 -0.2511 -179.2097 -179.8927 -0.2111 0.3222 -179.9963 0.2061 -179.476 179.166 -0.5161 -0.3489 179.5156 179.971 -0.1645 177.6416 -2.6752 -0.2289 179.4543 -177.5665 2.5686 0.3011 -179.5638 0.2773 -179.8965 -179.436 0.3903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="69">0.00237 0.00328 0.00397 0.00701 0.00877 0.00934 0.01235 0.01437 0.01495 0.01757 0.01924 0.02091 0.02160 0.02452 0.02787 0.02912 0.02962 0.03229 0.04045 0.04927 0.09246 0.09968 0.11172 0.11382 0.11465 0.11536 0.11908 0.12276 0.12555 0.12846 0.14288 0.14642 0.15873 0.16707 0.17394 0.18070 0.18720 0.19214 0.19737 0.20639 0.21498 0.22521 0.22732 0.24589 0.26863 0.27808 0.29320 0.32209 0.35980 0.36097 0.36649 0.36888 0.37171 0.37758 0.37845 0.40217 0.42462 0.44043 0.45047 0.45555 0.46084 0.47390 0.47763 0.49908 0.50328 0.52097 0.58226 0.58850 0.60282</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 71.49 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">0.00001935 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="123">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">2.77600 2.76641 3.24703 3.33512 3.34117 3.30092 2.62334 1.91741 2.59090 1.90787 1.90796 2.45743 2.61397 2.65120 2.64881 2.61624 2.04914 2.61810 2.04619 2.67349 2.67172 2.05166 2.05185 2.56796 2.04082 2.04725 2.10082 1.77174 1.90832 1.87325 1.90793 1.88791 1.53742 2.16926 1.93656 2.05023 2.05919 2.05922 1.99468 1.92577 2.08227 2.09828 2.10263 2.09012 2.09748 2.09544 2.08899 2.09306 2.10113 2.10480 2.10710 2.07067 2.10635 2.09150 2.08533 2.10759 2.09042 2.08518 2.09256 2.00991 2.18040 1.91670 2.10935 2.25712 2.03496 2.07482 2.17340 2.99185 0.38770 -1.07199 2.60704 0.98481 -1.61934 -0.43176 2.71354 -2.76510 0.38020 1.48362 -1.65426 -3.11441 0.00176 -0.00353 3.13355 -2.85275 0.31691 -0.28020 2.88946 2.84962 -0.32992 0.33509 -2.84445 0.00055 3.11526 -0.00356 3.14089 3.14093 0.01751 -0.00438 -3.12780 -3.13972 -0.00368 0.00562 -3.14153 0.00360 -3.13245 3.12704 -0.00901 -0.00609 3.13314 3.14109 -0.00287 3.10043 -0.04669 -0.00399 3.13207 -3.09912 0.04483 0.00526 -3.13398 0.00484 -3.13979 -3.13175 0.00681</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">2.77600 2.76641 3.24704 3.33512 3.34117 3.30092 2.62334 1.91741 2.59090 1.90787 1.90796 2.45743 2.61398 2.65120 2.64881 2.61624 2.04914 2.61809 2.04619 2.67349 2.67172 2.05166 2.05185 2.56796 2.04082 2.04725 2.10082 1.77174 1.90832 1.87325 1.90793 1.88791 1.53742 2.16926 1.93656 2.05023 2.05919 2.05922 1.99468 1.92577 2.08226 2.09828 2.10263 2.09012 2.09748 2.09544 2.08898 2.09306 2.10113 2.10480 2.10710 2.07067 2.10635 2.09150 2.08533 2.10759 2.09042 2.08518 2.09256 2.00991 2.18040 1.91670 2.10935 2.25712 2.03496 2.07482 2.17341 2.99186 0.38771 -1.07199 2.60706 0.98482 -1.61932 -0.43175 2.71356 -2.76508 0.38022 1.48364 -1.65424 -3.11441 0.00176 -0.00353 3.13354 -2.85274 0.31693 -0.28019 2.88947 2.84962 -0.32992 0.33509 -2.84445 0.00055 3.11526 -0.00356 3.14089 3.14093 0.01751 -0.00438 -3.12780 -3.13972 -0.00369 0.00562 -3.14153 0.00360 -3.13245 3.12704 -0.00901 -0.00609 3.13314 3.14109 -0.00287 3.10043 -0.04669 -0.00399 3.13207 -3.09912 0.04483 0.00525 -3.13398 0.00484 -3.13979 -3.13174 0.00682</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000000 0.000000 0.000051 0.000019</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.165116e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 4 5 8 14 15 14 25 11 17 18 14 16 9 10 12 19 13 20 12 13 21 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.469 1.4639 1.7183 1.7649 1.7681 1.7468 1.3882 1.0146 1.371 1.0096 1.0096 1.3004 1.3833 1.403 1.4017 1.3845 1.0844 1.3854 1.0828 1.4147 1.4138 1.0857 1.0858 1.3589 1.08 1.0834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">3 3 3 4 4 5 14 1 1 14 11 11 17 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">4 5 8 5 8 8 15 14 25 25 17 18 18 16 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 7 7 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">120.3682 101.5133 109.3386 107.3293 109.3164 108.1693 88.0876 124.2896 110.9568 117.4696 117.9827 117.9849 114.2867 110.3387 119.3051 120.2228 120.4718 119.7553 120.1768 120.0597 119.6901 119.9236 120.3856 120.5963 120.7281 118.6408 120.685 119.8339 119.4804 120.7559 119.7721 119.4719 119.895 115.1596 124.9277 109.819 120.8568 129.3236 116.5945 118.8784 124.5269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">3 3 4 4 8 8 3 3 4 4 5 5 15 15 14 14 1 1 25 25 17 17 18 18 16 16 14 14 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 6 6 13 13 6 6 12 12 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">5 5 5 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">14 25 14 25 14 25 9 10 9 10 9 10 5 7 16 23 2 7 2 7 12 13 12 13 2 5 15 24 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 7 24 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">171.4205 22.2134 -61.4207 149.3723 56.4256 -92.7814 -24.7382 155.4742 -158.4285 21.7838 85.0054 -94.7823 -178.4425 0.1009 -0.2025 179.5391 -163.4506 18.1575 -16.0541 165.554 163.271 -18.9032 19.199 -162.9752 0.0313 178.491 -0.2039 179.9596 179.9618 1.0031 -0.2511 -179.2097 -179.8927 -0.2111 0.3222 -179.9963 0.2061 -179.476 179.166 -0.5161 -0.3489 179.5156 179.971 -0.1645 177.6416 -2.6752 -0.2289 179.4543 -177.5665 2.5686 0.3011 -179.5638 0.2773 -179.8965 -179.436</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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="l301">
                  <module cmlx:templateRef="l301.basis">
                     <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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.360936 0.000000 1.468996 5.141845 0.000000 1.463920 4.950193 2.544680 0.000000 1.718256 2.738589 2.473450 2.567868 0.000000 5.937965 7.668840 6.569815 6.580010 6.663335 0.000000 3.144916 2.602332 4.478089 3.148872 2.384403 6.427876 0.000000 1.764872 4.858485 2.643823 2.639525 2.821063 4.173230 3.449557 0.000000 2.739872 5.403076 2.994943 3.894589 3.569116 3.683142 4.534094 1.402956 0.000000 2.751355 5.290809 3.896936 2.999682 3.674147 3.684938 3.352716 1.401690 2.434648 0.000000 4.567547 6.608986 5.235326 5.243270 5.356657 1.371044 5.288394 2.802713 2.432552 2.433441 0.000000 4.029662 6.252355 4.361143 5.026632 4.790920 2.419881 5.335501 2.411005 1.384455 2.800885 1.414750 0.000000 4.037714 6.156955 5.023153 4.370781 4.870413 2.420649 4.377972 2.409958 2.799380 1.385436 1.413813 2.432660 0.000000 2.750852 1.768070 3.802147 3.218273 1.388214 6.686817 1.300414 3.362555 4.209881 3.771571 5.483257 5.192744 4.845546 0.000000 5.137039 1.746771 6.236553 5.378695 3.803270 7.672935 2.333026 5.365124 6.111355 5.338704 6.741542 6.750030 6.061285 2.443593 0.000000 4.508932 2.550966 5.802420 4.497157 3.544693 7.007230 1.383255 4.644716 5.607028 4.371231 6.037103 6.225977 5.143320 2.203382 1.358904 0.000000 6.482191 8.231629 7.227043 6.935527 7.263254 1.009603 6.766628 4.737446 4.470582 3.983730 2.048906 3.306944 2.609984 7.194923 8.050320 7.276067 0.000000 6.477577 8.283009 6.919346 7.237305 7.226194 1.009647 7.230557 4.736812 3.981310 4.471495 2.048965 2.608808 3.306765 7.362455 8.425503 7.844986 1.696232 0.000000 2.875579 5.487639 2.612521 4.216649 3.563504 4.560686 5.033095 2.161841 1.084361 3.416489 3.415388 2.143948 3.883640 4.442633 6.472376 6.135206 5.415746 4.691417 0.000000 2.890351 5.277166 4.220240 2.616721 3.738025 4.564106 2.959259 2.156716 3.413545 1.082797 3.416631 3.883627 2.146971 3.667531 5.107649 3.962689 4.697314 5.418326 4.307914 0.000000 4.882519 6.906072 4.974619 5.983787 5.557307 2.657762 6.277647 3.396097 2.142659 3.886559 2.166112 1.085693 3.417288 6.014715 7.514761 7.117407 3.635216 2.427313 2.467749 4.969302 0.000000 4.894251 6.751078 5.980861 4.987146 5.678000 2.659249 4.785118 3.394787 3.885161 2.142967 2.165261 3.417483 1.085795 5.475665 6.387361 5.366987 2.429089 3.635905 4.969400 2.472302 4.316133 0.000000 6.212072 2.480444 7.285378 6.445573 4.841468 8.372483 3.373941 6.381253 7.061361 6.296655 7.547911 7.607697 6.905749 3.504791 1.079956 2.207466 8.718885 9.119264 7.419083 6.065640 8.321697 7.152177 0.000000 5.208823 3.607030 6.588634 4.985931 4.476774 7.149563 2.129442 5.189520 6.220062 4.632317 6.289564 6.700941 5.262805 3.203499 2.165438 1.083357 7.271019 8.055172 6.871380 4.075594 7.632800 5.264911 2.657931 0.000000 2.286709 2.828700 2.466178 3.386135 1.014650 6.960219 3.251196 3.284612 3.661552 4.347672 5.688278 4.902533 5.434568 2.063037 4.239298 4.255676 7.662943 7.408525 3.374501 4.586012 5.504427 6.328426 5.195911 5.259049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6219391 0.3056641 0.2477848</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1459.41377167</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=1111111111111111111111111</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">Keep R1 ints in memory in canonical form, NReq=981412399.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    78 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  0 Test12= 1.92D-14 1.28D-09 XBig12= 1.93D+02 9.42D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    75 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  1 Test12= 1.92D-14 1.28D-09 XBig12= 3.98D+01 8.77D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  2 Test12= 1.92D-14 1.28D-09 XBig12= 4.65D-01 7.17D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  3 Test12= 1.92D-14 1.28D-09 XBig12= 1.44D-03 4.73D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  4 Test12= 1.92D-14 1.28D-09 XBig12= 3.63D-06 2.31D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">68 vectors produced by pass  5 Test12= 1.92D-14 1.28D-09 XBig12= 5.06D-09 6.79D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">17 vectors produced by pass  6 Test12= 1.92D-14 1.28D-09 XBig12= 6.29D-12 2.66D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.92D-14 1.28D-09 XBig12= 6.95D-15 7.99D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   463 with    78 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      201.47 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">PT5071.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  1 03:46:18 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.35413 -14.34025 -10.30195 -10.25149 -10.22535 -10.22292 -10.22041 -10.21435 -10.21283 -10.19894 -10.19809 -8.15431 -7.98365 -6.11979 -6.11855 -6.11694 -5.94779 -5.94421 -5.94019 -1.12491 -1.01500 -0.99248 -0.93453 -0.92571 -0.86116 -0.80539 -0.76736 -0.76346 -0.73953 -0.67815 -0.63117 -0.62339 -0.61202 -0.57574 -0.54764 -0.53205 -0.52558 -0.51728 -0.50084 -0.47082 -0.45927 -0.45453 -0.44090 -0.43735 -0.43406 -0.42417 -0.41136 -0.39916 -0.37071 -0.35772 -0.35649 -0.35015 -0.33407 -0.32933 -0.31703 -0.31650 -0.28936 -0.28700 -0.26770 -0.23237 -0.21849</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.03382 -0.01680 -0.01483 0.00132 0.03989 0.05147 0.07536 0.08343 0.09405 0.10631 0.11353 0.12284 0.12644 0.13342 0.14296 0.16176 0.16920 0.17123 0.18247 0.20131 0.21385 0.23434 0.24637 0.28127 0.29374 0.30055 0.31773 0.32427 0.33682 0.34343 0.35238 0.35795 0.36943 0.38863 0.40517 0.44060 0.45336 0.47814 0.49978 0.51345 0.52232 0.52876 0.54197 0.55524 0.56306 0.56457 0.57376 0.57966 0.58676 0.58882 0.59918 0.61293 0.61940 0.63279 0.63680 0.65729 0.68425 0.70729 0.71475 0.73137 0.73866 0.74634 0.76766 0.77096 0.77802 0.79294 0.79481 0.80612 0.81207 0.82325 0.82606 0.83967 0.84286 0.84787 0.85269 0.86500 0.87672 0.88256 0.88686 0.90307 0.91468 0.92206 0.95318 0.95431 0.97025 0.98071 0.98885 1.00285 1.01658 1.02341 1.03797 1.04277 1.06672 1.09184 1.11067 1.12768 1.14422 1.14733 1.15015 1.16257 1.18898 1.21003 1.24518 1.25670 1.27006 1.28853 1.29176 1.32440 1.34261 1.34925 1.37104 1.38434 1.38706 1.40089 1.40274 1.42632 1.43871 1.48709 1.53013 1.56428 1.59214 1.63865 1.67947 1.69803 1.70853 1.72004 1.73331 1.75137 1.76627 1.79283 1.79954 1.82267 1.82737 1.84838 1.85162 1.86611 1.88016 1.90567 1.91792 1.92105 1.94240 1.95150 1.95291 1.95909 1.97712 2.02241 2.04779 2.05515 2.06875 2.07630 2.09054 2.10398 2.11886 2.14114 2.14534 2.15584 2.19477 2.22576 2.23296 2.25755 2.26181 2.31393 2.33533 2.33835 2.35709 2.37036 2.38364 2.39782 2.40675 2.43256 2.45778 2.46312 2.47103 2.48527 2.49230 2.49571 2.50473 2.51640 2.55170 2.56777 2.58774 2.59405 2.59897 2.65546 2.66603 2.68418 2.69293 2.70352 2.72936 2.75775 2.76053 2.79289 2.83817 2.84410 2.90246 2.96278 2.98798 2.99243 3.05639 3.11110 3.17553 3.24215 3.24723 3.24791 3.28979 3.36001 3.36355 3.49856 3.58296 3.61126 3.76542 3.81109 3.93378 3.98363 4.03214 4.04646 4.11344 4.11775 4.14985 4.15805 4.17639 4.25005 4.37225 4.42462 4.42904 4.51460 4.79654</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">S S O O N N N C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">1.210593 0.243921 -0.571070 -0.553696 -0.668389 -0.663408 -0.461307 -0.205018 -0.089774 -0.073549 0.300246 -0.124330 -0.127699 0.286430 -0.311778 0.100486 0.294757 0.294726 0.134244 0.133376 0.116130 0.115198 0.160206 0.128251 0.331452</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S S O O N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">1.210593 0.243921 -0.571070 -0.553696 -0.336936 -0.073924 -0.461307 -0.205018 0.044470 0.059826 0.300246 -0.008200 -0.012501 0.286430 -0.151572 0.228738</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">222.189 -20.244 196.624 -2.593 27.599 185.612</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">246.247 -27.672 247.057 -1.227 36.831 253.112</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">-2.9909 -0.0030 -0.0013 0.0004 9.1560 16.7957 23.4641 35.6466 54.8114</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">22.4756 35.6293 54.5132 86.7544 123.0076 165.5070 184.2219 252.5977 266.3853 281.0795 306.7174 353.5781 370.6867 393.0557 408.8268 424.2758 427.1438 444.2066 496.1114 523.3024 535.3214 544.7143 589.1446 610.1532 644.5830 667.4625 708.4947 711.3429 734.2743 780.2285 821.4787 826.1249 834.2829 845.5889 874.2752 898.0593 958.7067 967.5191 1016.6579 1074.6029 1078.8223 1085.5964 1123.3294 1144.7190 1161.1138 1214.0028 1239.4550 1304.4853 1337.8287 1339.4904 1351.8792 1381.8490 1439.0823 1481.3994 1532.7793 1540.8791 1580.4278 1611.2503 1644.7118 1663.7144 3196.0705 3197.7643 3222.3092 3233.7721 3240.9258 3284.3891 3592.1982 3596.2952 3705.7596</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">9.0872 4.3991 5.3627 5.8301 7.3776 6.9877 5.9905 8.5562 8.4982 9.3688 9.8392 8.2049 4.3432 1.2576 1.2800 1.8664 1.4375 4.0817 5.1493 4.5429 4.2350 5.6951 10.2112 4.4605 6.9403 7.3166 3.4918 1.3617 8.9766 6.0476 1.3209 4.9353 1.9045 4.6179 4.6616 1.3101 1.2651 1.3046 3.6778 1.4359 3.9614 1.5089 4.2426 2.4152 1.1918 1.1985 2.6413 11.1835 1.4854 1.8979 2.8333 4.2658 1.5527 3.1457 6.4646 2.5064 6.2241 6.2652 3.5401 1.3353 1.0905 1.0894 1.0936 1.0917 1.0927 1.0989 1.0474 1.0772 1.1020</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0027 0.0033 0.0094 0.0259 0.0658 0.1128 0.1198 0.3217 0.3553 0.4361 0.5454 0.6044 0.3516 0.1145 0.1260 0.1980 0.1545 0.4745 0.7467 0.7330 0.7150 0.9956 2.0882 0.9784 1.6990 1.9205 1.0327 0.4060 2.8515 2.1691 0.5252 1.9845 0.7810 1.9454 2.0993 0.6225 0.6851 0.7195 2.2397 0.9769 2.7164 1.0477 3.1542 1.8646 0.9467 1.0407 2.3907 11.2126 1.5664 2.0063 3.0508 4.7993 1.8945 4.0674 8.9485 3.5062 9.1596 9.5833 5.6421 2.1776 6.5632 6.5637 6.6901 6.7260 6.7620 6.9844 7.9632 8.2085 8.9160</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">2.7186 0.3598 2.5355 1.2740 0.4909 1.1036 8.6510 2.2051 9.2982 0.5307 3.7321 20.7299 4.5827 676.4588 38.6663 54.5595 101.6005 2.6666 52.4032 100.0956 10.9416 309.0800 2.8353 28.8522 0.5669 113.1895 1.2787 29.7957 78.7281 339.1351 1.9933 11.5288 40.6178 50.7080 7.7230 2.0894 0.1997 0.1945 14.0052 1.4566 221.7974 10.9472 571.2185 235.3635 20.9250 14.0426 33.6579 254.0274 4.9281 8.1460 150.1550 10.5717 355.4109 11.8338 182.7311 73.6203 178.3289 25.7576 231.3186 391.0275 14.6395 14.2657 3.9129 12.0714 1.1715 4.8877 127.8705 120.1672 49.3884</array>
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               <property dictRef="cc:zeropoint">
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               <property>
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