<?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-ENVY</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">SGERVASONI</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">2-Dec-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">27</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">27</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="-1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="-0.3810" y3="1.8660" z3="-0.1230"/>
                  <atom elementType="S" id="a2" x3="2.9670" y3="-0.6390" z3="2.1240"/>
                  <atom elementType="O" id="a3" x3="-0.7080" y3="2.8380" z3="-1.1600"/>
                  <atom elementType="O" id="a4" x3="-0.1470" y3="2.3240" z3="1.2400"/>
                  <atom elementType="O" id="a5" x3="3.3010" y3="-0.7140" z3="-1.5410"/>
                  <atom elementType="N" id="a6" x3="0.9530" y3="0.9320" z3="-0.6360"/>
                  <atom elementType="N" id="a7" x3="1.7020" y3="0.2960" z3="1.5430"/>
                  <atom elementType="N" id="a8" x3="-4.6880" y3="-2.2300" z3="0.0120"/>
                  <atom elementType="N" id="a9" x3="3.6920" y3="-1.0950" z3="0.6810"/>
                  <atom elementType="C" id="a10" x3="-1.6460" y3="0.6640" z3="-0.0830"/>
                  <atom elementType="C" id="a11" x3="-1.8820" y3="-0.0620" z3="1.0840"/>
                  <atom elementType="C" id="a12" x3="-2.4210" y3="0.4290" z3="-1.2190"/>
                  <atom elementType="C" id="a13" x3="1.8490" y3="0.2500" z3="0.2220"/>
                  <atom elementType="C" id="a14" x3="-3.6670" y3="-1.2580" z3="-0.0200"/>
                  <atom elementType="C" id="a15" x3="-2.8920" y3="-1.0230" z3="1.1160"/>
                  <atom elementType="C" id="a16" x3="-3.4310" y3="-0.5320" z3="-1.1870"/>
                  <atom elementType="C" id="a17" x3="2.9440" y3="-0.5160" z3="-0.2610"/>
                  <atom elementType="C" id="a18" x3="4.4540" y3="-1.5310" z3="-1.7930"/>
                  <atom elementType="H" id="a19" x3="-1.2900" y3="0.1010" z3="1.9800"/>
                  <atom elementType="H" id="a20" x3="-2.2510" y3="0.9780" z3="-2.1410"/>
                  <atom elementType="H" id="a21" x3="-3.0650" y3="-1.5830" z3="2.0320"/>
                  <atom elementType="H" id="a22" x3="-4.0270" y3="-0.7080" z3="-2.0790"/>
                  <atom elementType="H" id="a23" x3="-4.8600" y3="-2.7570" z3="0.8580"/>
                  <atom elementType="H" id="a24" x3="-5.2510" y3="-2.4010" z3="-0.8110"/>
                  <atom elementType="H" id="a25" x3="4.5920" y3="-1.5810" z3="-2.8770"/>
                  <atom elementType="H" id="a26" x3="4.2990" y3="-2.5500" z3="-1.4230"/>
                  <atom elementType="H" id="a27" x3="5.3530" y3="-1.0830" z3="-1.3570"/>
               </atomArray>
               <bondArray/>
               <formula concise="C9H9N4O3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.25129999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.381,1.866,-.123;2.967,-.639,2.124;-.708,2.838,-1.16;-.147,2.324,1.24;3.301,-.714,-1.541;.953,.932,-.636;1.702,.296,1.543;-4.688,-2.23,.012;3.692,-1.095,.681;-1.646,.664,-.083;-1.882,-.062,1.084;-2.421,.429,-1.219;1.849,.25,.222;-3.667,-1.258,-.02;-2.892,-1.023,1.116;-3.431,-.532,-1.187;2.944,-.516,-.261;4.454,-1.531,-1.793;-1.29,.101,1.98;-2.251,.978,-2.141;-3.065,-1.583,2.032;-4.027,-.708,-2.079;-4.86,-2.757,.858;-5.251,-2.401,-.811;4.592,-1.581,-2.877;4.299,-2.55,-1.423;5.353,-1.083,-1.357;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/g16/l1.exe "/home/sgervasoni/sulfametrole_-1/geom/Gau-1969728.inp" -scrdir="/home/sgervasoni/sulfametrole_-1/geom/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 6 10 7 9 17 18 13 13 14 23 24 17 11 12 15 19 16 20 17 15 16 21 22 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4585 1.4568 1.7074 1.7455 1.6769 1.678 1.3435 1.4354 1.4157 1.3299 1.4101 1.0114 1.0117 1.335 1.3945 1.3951 1.3945 1.0862 1.3945 1.0865 1.4209 1.3951 1.3945 1.0875 1.0871 1.0939 1.0951 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 3 3 4 4 6 7 17 1 2 14 14 23 2 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 5 5 9 5 5 5 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 2 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 6 10 6 10 10 9 18 13 13 23 24 24 17 11 12 12 15 19 19 16 20 20 7 17 17 15 16 16 14 21 21 14 22 22 9 13 13 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">119.4544 109.0337 108.2253 109.1231 108.1479 101.3278 100.3407 117.6831 125.1661 103.9736 120.0849 120.066 119.849 104.2915 120.0229 119.9958 119.9813 120.0362 121.3288 118.6347 119.9825 121.2636 118.7527 121.0227 122.7808 116.1965 119.9916 120.0271 119.9813 119.9825 119.3028 120.7147 120.0362 119.3279 120.6358 117.353 127.4492 115.1977 107.5371 110.892 110.8982 108.0672 108.0413 111.246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">3 4 10 3 3 4 4 6 6 9 7 18 18 17 17 17 1 1 2 2 23 23 24 24 2 2 1 1 12 12 1 1 11 11 10 10 19 19 10 10 20 20 6 6 7 7 8 8 16 16 8 8 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">6 6 6 10 10 10 10 10 10 7 9 17 17 18 18 18 13 13 13 13 14 14 14 14 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">13 13 13 11 12 11 12 11 12 13 17 9 13 25 26 27 7 17 6 17 15 16 15 16 5 13 15 19 15 19 16 20 16 20 14 21 14 21 14 22 14 22 5 9 5 9 11 21 11 21 12 22 12 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">156.0186 23.9385 -89.9947 -155.3692 24.6562 -24.6215 155.4039 90.0401 -89.9345 -0.0075 -0.0282 0.0618 179.9488 179.9819 62.0281 -62.0921 -0.0228 179.9163 179.9844 0.0415 0.0464 -179.9926 179.9686 -0.0704 179.9565 0.0556 -179.9579 -0.1591 0.0167 179.8155 179.958 0.3679 -0.0167 -179.6067 -0.0167 179.9316 -179.8209 0.1273 0.0167 -179.864 179.617 -0.2637 0.0996 179.9888 -179.9586 -0.0695 179.9777 0.0302 0.0167 -179.9308 -179.9777 -0.0985 -0.0167 179.8624</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">27</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 38 out of a maximum of 136</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="75">0.00251 0.00473 0.00712 0.01107 0.01354 0.01551 0.01856 0.01998 0.02023 0.02077 0.02142 0.02157 0.02161 0.02177 0.02190 0.02215 0.02276 0.02752 0.02871 0.04127 0.10080 0.10575 0.12161 0.12550 0.13664 0.15281 0.15780 0.15861 0.15988 0.15993 0.16014 0.16049 0.16276 0.18755 0.20855 0.21645 0.21978 0.22611 0.22795 0.24155 0.24253 0.24727 0.25152 0.26254 0.27976 0.28828 0.30758 0.32119 0.34191 0.34260 0.34408 0.35130 0.35134 0.35249 0.35290 0.35584 0.36905 0.37606 0.39876 0.41249 0.41511 0.42209 0.43275 0.45410 0.45714 0.46057 0.46397 0.46928 0.47221 0.50934 0.55382 0.57755 0.64694 0.87981 0.90943</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.38496589e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="126">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="126">2.80575 2.81132 3.06076 3.39311 3.19931 3.20214 2.53776 2.71113 2.56805 2.50649 2.62155 1.91102 1.91107 2.45911 2.64222 2.64535 2.62812 2.04671 2.62530 2.04996 2.79260 2.66288 2.66513 2.05367 2.05347 2.05932 2.06712 2.06709 2.01357 1.84274 1.84639 1.99540 1.85958 1.89879 1.70198 2.02712 2.10892 1.88677 2.02031 2.02097 1.95655 1.85531 2.11132 2.08480 2.08697 2.09866 2.08456 2.09996 2.10097 2.08773 2.09428 2.26459 2.07014 1.94840 2.10804 2.10649 2.06773 2.10714 2.09251 2.08353 2.10489 2.09329 2.08499 2.16609 2.08480 2.03230 1.84650 1.93300 1.93295 1.92429 1.92439 1.90246 3.14023 0.90804 -1.16795 -2.62334 0.53377 -0.47198 2.68513 1.68724 -1.43884 0.00174 -0.00084 -0.00134 3.13920 -3.13966 1.05843 -1.05446 0.01472 -3.13914 3.12798 -0.00202 0.42269 -2.76569 2.76488 -0.42350 3.14035 -0.00022 -3.12758 0.01988 -0.00152 -3.13724 3.12650 -0.03667 0.00020 3.12022 0.00480 -3.13481 3.14047 0.00086 -0.00214 3.13315 -3.12208 0.01321 0.01268 -3.12988 -3.13906 0.00156 3.08923 -0.05434 -0.00660 3.13302 -3.09060 0.05727 0.00527 -3.13005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="126">-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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="126">0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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="126">-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="126">-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="126">2.80575 2.81132 3.06076 3.39311 3.19931 3.20214 2.53776 2.71113 2.56805 2.50649 2.62155 1.91102 1.91107 2.45912 2.64222 2.64535 2.62812 2.04671 2.62530 2.04996 2.79260 2.66288 2.66513 2.05367 2.05347 2.05932 2.06712 2.06709 2.01357 1.84274 1.84638 1.99540 1.85958 1.89879 1.70198 2.02712 2.10892 1.88677 2.02031 2.02097 1.95655 1.85531 2.11132 2.08480 2.08697 2.09866 2.08456 2.09996 2.10097 2.08773 2.09428 2.26459 2.07014 1.94840 2.10804 2.10649 2.06773 2.10715 2.09251 2.08353 2.10489 2.09329 2.08499 2.16609 2.08480 2.03230 1.84650 1.93300 1.93295 1.92429 1.92439 1.90246 3.14023 0.90804 -1.16795 -2.62334 0.53376 -0.47198 2.68512 1.68724 -1.43884 0.00174 -0.00085 -0.00134 3.13920 -3.13966 1.05842 -1.05446 0.01472 -3.13915 3.12798 -0.00202 0.42269 -2.76569 2.76488 -0.42349 3.14035 -0.00021 -3.12758 0.01988 -0.00152 -3.13724 3.12650 -0.03667 0.00019 3.12021 0.00480 -3.13481 3.14046 0.00086 -0.00214 3.13315 -3.12208 0.01321 0.01269 -3.12989 -3.13906 0.00155 3.08923 -0.05434 -0.00660 3.13301 -3.09060 0.05727 0.00527 -3.13005</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 0.000008 0.000003</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">-1.227110e-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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 6 10 7 9 17 18 13 13 14 23 24 17 11 12 15 19 16 20 17 15 16 21 22 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4847 1.4877 1.6197 1.7956 1.693 1.6945 1.3429 1.4347 1.359 1.3264 1.3873 1.0113 1.0113 1.3013 1.3982 1.3999 1.3907 1.0831 1.3892 1.0848 1.4778 1.4091 1.4103 1.0868 1.0866 1.0897 1.0939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 3 3 4 4 6 7 17 1 2 14 14 23 2 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 5 5 9 5 5 5 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 2 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 6 10 6 10 10 9 18 13 13 23 24 24 17 11 12 12 15 19 19 16 20 20 7 17 17 15 16 16 14 21 21 14 22 22 9 13 13 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.3691 105.5814 105.7901 114.3282 106.5459 108.7925 97.5165 116.1453 120.8324 108.1042 115.7551 115.7929 112.1018 106.3015 120.9697 119.4501 119.5744 120.2443 119.4363 120.3186 120.3766 119.6182 119.9937 129.7516 118.6101 111.6351 120.7819 120.6932 118.4722 120.7305 119.8917 119.3777 120.6011 119.9366 119.4613 124.1076 119.45 116.4424 105.7968 110.7527 110.7501 110.2539 110.2597 109.0031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">3 4 10 3 3 4 4 6 6 9 7 18 18 17 17 17 1 1 2 2 23 23 24 24 2 2 1 1 12 12 1 1 11 11 10 10 19 19 10 10 20 20 6 6 7 7 8 8 16 16 8 8 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">6 6 6 10 10 10 10 10 10 7 9 17 17 18 18 18 13 13 13 13 14 14 14 14 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">13 13 13 11 12 11 12 11 12 13 17 9 13 25 26 27 7 17 6 17 15 16 15 16 5 13 15 19 15 19 16 20 16 20 14 21 14 21 14 22 14 22 5 9 5 9 11 21 11 21 12 22 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">179.9218 52.027 -66.9187 -150.3061 30.5827 -27.0423 153.8464 96.6719 -82.4394 0.0995 -0.0482 -0.077 179.8627 -179.8891 60.6434 -60.416 0.8432 -179.8597 179.2202 -0.1159 24.2185 -158.4621 158.4158 -24.2648 179.9286 -0.0127 -179.1971 1.1393 -0.0869 -179.7505 179.1351 -2.101 0.0112 178.7752 0.2748 -179.6114 179.9354 0.0492 -0.1225 179.5162 -178.8818 0.7569 0.7266 -179.3291 -179.8547 0.0895 176.9996 -3.1136 -0.3782 179.5086 -177.0783 3.2813 0.3019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.3810" y3="1.8660" z3="-0.1230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.9670" y3="-0.6390" z3="2.1240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.7080" y3="2.8380" z3="-1.1600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.1470" y3="2.3240" z3="1.2400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.3010" y3="-0.7140" z3="-1.5410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.9530" y3="0.9320" z3="-0.6360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.7020" y3="0.2960" z3="1.5430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.6880" y3="-2.2300" z3="0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.6920" y3="-1.0950" z3="0.6810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.6460" y3="0.6640" z3="-0.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.8820" y3="-0.0620" z3="1.0840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.4210" y3="0.4290" z3="-1.2190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.8490" y3="0.2500" z3="0.2220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.6670" y3="-1.2580" z3="-0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.8920" y3="-1.0230" z3="1.1160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.4310" y3="-0.5320" z3="-1.1870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.9440" y3="-0.5160" z3="-0.2610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.4540" y3="-1.5310" z3="-1.7930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.2900" y3="0.1010" z3="1.9800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.2510" y3="0.9780" z3="-2.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.0650" y3="-1.5830" z3="2.0320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-4.0270" y3="-0.7080" z3="-2.0790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-4.8600" y3="-2.7570" z3="0.8580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.2510" y3="-2.4010" z3="-0.8110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.5920" y3="-1.5810" z3="-2.8770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.2990" y3="-2.5500" z3="-1.4230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.3530" y3="-1.0830" z3="-1.3570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.381,1.866,-.123;2.967,-.639,2.124;-.708,2.838,-1.16;-.147,2.324,1.24;3.301,-.714,-1.541;.953,.932,-.636;1.702,.296,1.543;-4.688,-2.23,.012;3.692,-1.095,.681;-1.646,.664,-.083;-1.882,-.062,1.084;-2.421,.429,-1.219;1.849,.25,.222;-3.667,-1.258,-.02;-2.892,-1.023,1.116;-3.431,-.532,-1.187;2.944,-.516,-.261;4.454,-1.531,-1.793;-1.29,.101,1.98;-2.251,.978,-2.141;-3.065,-1.583,2.032;-4.027,-.708,-2.079;-4.86,-2.757,.858;-5.251,-2.401,-.811;4.592,-1.581,-2.877;4.299,-2.55,-1.423;5.353,-1.083,-1.357;</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">0.5341059 0.2024544 0.1907427</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.7562 -11.3016 -1.6970</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.2760</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.7654 -136.0249 -123.6409</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.4382 -8.0246 2.5867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.3783 -14.8811 -2.4971 13.4382 -8.0246 2.5867</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-156.5351 -95.1741 -45.9864 -40.9641 -87.3490 -70.2074 -40.8975 -34.8564 -9.2680 18.8165</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4814.2207 -1553.5148 -1121.2071 402.9885 -241.4861 170.1357 47.6288 -138.2713 30.9600 -942.2802 -986.6046 -450.9532 78.3799 -95.0336 28.5031</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.279636" y3="1.763241" z3="-0.147515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.008463" y3="-0.820066" z3="2.20774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.551774" y3="2.668276" z3="-1.270843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.168868" y3="2.378015" z3="1.183782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.290508" y3="-0.613163" z3="-1.511386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.03505" y3="0.84791" z3="-0.604441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.737645" y3="0.12474" z3="1.625447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.765174" y3="-2.165238" z3="0.045698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.720366" y3="-1.151508" z3="0.721688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.618684" y3="0.606517" z3="-0.092756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.945516" y3="-0.028486" z3="1.11012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.352328" y3="0.313745" z3="-1.24832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.855258" y3="0.194171" z3="0.293908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.725404" y3="-1.249248" z3="-0.000493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.988564" y3="-0.950601" z3="1.157982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.396348" y3="-0.60688" z3="-1.205869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.987096" y3="-0.542419" z3="-0.202349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.443853" y3="-1.378268" z3="-1.868901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.386287" y3="0.188315" z3="2.013287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.111655" y3="0.797827" z3="-2.188835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.229624" y3="-1.437078" z3="2.098894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.955468" y3="-0.825342" z3="-2.11129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.001538" y3="-2.624367" z3="0.909565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.294191" y3="-2.378005" z3="-0.78372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.518834" y3="-1.314286" z3="-2.956365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.325487" y3="-2.425198" z3="-1.575292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.347497" y3="-0.957606" z3="-1.418735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
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</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">0.5379422 0.1997595 0.1898330</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.195963" y3="1.689617" z3="-0.256463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.721109" y3="-1.146726" z3="2.10637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.462852" y3="2.568422" z3="-1.418903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.093233" y3="2.38425" z3="1.050694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.374593" y3="-0.492207" z3="-1.481295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.079095" y3="0.79438" z3="-0.690404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.492153" y3="-0.147882" z3="1.517248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.806869" y3="-2.096699" z3="0.163588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.610868" y3="-1.3164" z3="0.688204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.59536" y3="0.57686" z3="-0.127262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.925104" y3="-0.003551" z3="1.104824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.353416" y3="0.253068" z3="-1.259553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.750915" y3="0.078781" z3="0.230748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.758965" y3="-1.227272" z3="0.069448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.987823" y3="-0.893708" z3="1.205676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.419168" y3="-0.632822" z3="-1.167742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.973562" y3="-0.61578" z3="-0.206173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.574668" y3="-1.187952" z3="-1.831856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.343969" y3="0.247038" z3="1.984634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.234398" y3="-1.334752" z3="2.167091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-4.002363" y3="-0.869856" z3="-2.052735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.051145" y3="-2.518264" z3="1.042059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.357357" y3="-2.331394" z3="-0.643212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.74018" y3="-0.97386" z3="-2.887879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.460218" y3="-2.264339" z3="-1.67675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.419434" y3="-0.831425" z3="-1.235926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.196,1.6896,-.2565;2.7211,-1.1467,2.1064;-.4629,2.5684,-1.4189;-.0932,2.3843,1.0507;3.3746,-.4922,-1.4813;1.0791,.7944,-.6904;1.4922,-.1479,1.5172;-4.8069,-2.0967,.1636;3.6109,-1.3164,.6882;-1.5954,.5769,-.1273;-1.9251,-.0036,1.1048;-2.3534,.2531,-1.2596;1.7509,.0788,.2307;-3.759,-1.2273,.0694;-2.9878,-.8937,1.2057;-3.4192,-.6328,-1.1677;2.9736,-.6158,-.2062;4.5747,-1.188,-1.8319;-1.344,.247,1.9846;-2.1098,.7075,-2.2134;-3.2344,-1.3348,2.1671;-4.0024,-.8699,-2.0527;-5.0511,-2.5183,1.0421;-5.3574,-2.3314,-.6432;4.7402,-.9739,-2.8879;4.4602,-2.2643,-1.6767;5.4194,-.8314,-1.2359;</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">0.5490487 0.2080657 0.1904700</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.205464" y3="1.730835" z3="-0.328648">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.082854" y3="2.461841" z3="0.959666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.461935" y3="-0.413436" z3="-1.456289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.087509" y3="0.846557" z3="-0.739549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.292573" y3="-0.368705" z3="1.364357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.76774" y3="-2.096579" z3="0.252023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.454745" y3="-1.482281" z3="0.622117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.594731" y3="0.610188" z3="-0.143693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.899758" y3="0.056217" z3="1.105811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.35966" y3="0.247554" z3="-1.258795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.678547" y3="0.008812" z3="0.148973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.731014" y3="-1.216079" z3="0.123436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.949862" y3="-0.842983" z3="1.241052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.412788" y3="-0.64778" z3="-1.132077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.932912" y3="-0.667749" z3="-0.247644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.679616" y3="-1.102057" z3="-1.769778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.30921" y3="0.336934" z3="1.970063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.134674" y3="0.685712" z3="-2.22552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.182012" y3="-1.262977" z3="2.215934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-4.006552" y3="-0.913563" z3="-2.002377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-4.999383" y3="-2.500653" z3="1.14344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.32712" y3="-2.360427" z3="-0.541077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.957152" y3="-0.777708" z3="-2.772497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.529514" y3="-2.185565" z3="-1.749547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.467066" y3="-0.843342" z3="-1.055659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2055,1.7308,-.3286;2.4311,-1.4657,1.9668;-.5108,2.5779,-1.5095;-.0829,2.4618,.9597;3.4619,-.4134,-1.4563;1.0875,.8466,-.7395;1.2926,-.3687,1.3644;-4.7677,-2.0966,.252;3.4547,-1.4823,.6221;-1.5947,.6102,-.1437;-1.8998,.0562,1.1058;-2.3597,.2476,-1.2588;1.6785,.0088,.149;-3.731,-1.2161,.1234;-2.9499,-.843,1.2411;-3.4128,-.6478,-1.1321;2.9329,-.6677,-.2476;4.6796,-1.1021,-1.7698;-1.3092,.3369,1.9701;-2.1347,.6857,-2.2255;-3.182,-1.263,2.2159;-4.0066,-.9136,-2.0024;-4.9994,-2.5007,1.1434;-5.3271,-2.3604,-.5411;4.9572,-.7777,-2.7725;4.5295,-2.1856,-1.7495;5.4671,-.8433,-1.0557;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.736876 0.000000 1.484991 6.090144 0.000000 1.486322 4.770689 2.508672 0.000000 4.395371 3.726568 4.973303 5.164260 0.000000 1.619434 3.804708 2.478923 2.620348 2.781941 0.000000 3.085198 1.691874 4.493755 3.172943 3.558677 2.438306 0.000000 5.983364 7.427070 6.563167 6.574809 8.571980 6.627911 6.399236 0.000000 4.962378 1.690062 6.062561 5.308921 2.337146 3.589070 2.542825 8.253701 0.000000 1.794470 4.997040 2.629111 2.632829 5.323587 2.757775 3.401319 4.189411 5.519248 0.000000 2.780764 4.670495 3.889466 3.018198 5.960929 3.599132 3.230848 3.686300 5.592104 1.400423 0.000000 2.775942 6.024171 2.985231 3.874078 5.862327 3.537145 4.538668 3.684614 6.351178 1.400026 2.416502 0.000000 2.596725 2.458625 3.760868 3.126837 2.436315 1.356692 1.329908 6.782176 2.366876 3.340907 3.704329 4.283214 0.000000 4.617162 6.436735 5.237411 5.247423 7.407987 5.312003 5.243505 1.366241 7.207959 2.823174 2.436657 2.435856 5.546563 0.000000 4.076790 5.465245 5.021651 4.384151 6.969311 4.803924 4.270644 2.419578 6.466125 2.421901 1.389090 2.790491 4.831187 1.413670 0.000000 4.073112 6.665029 4.355332 5.013341 6.886352 4.758129 5.333900 2.418810 7.136988 2.421718 2.791597 1.388078 5.290926 1.414406 2.425725 0.000000 3.950844 2.406702 4.897537 4.510740 1.343638 2.437335 2.319200 7.848010 1.300867 4.705686 5.070568 5.465484 1.479348 6.696736 6.070746 6.407069 0.000000 5.828048 4.376078 6.367927 6.544643 1.433605 4.214463 4.672545 9.712327 2.714045 6.703981 7.273154 7.185677 3.731226 8.621830 8.206166 8.130193 2.357221 0.000000 2.906077 4.152002 4.215066 2.653315 5.921720 3.653214 2.762984 4.564545 5.274634 2.150384 1.083734 3.396609 3.514360 3.418627 2.148348 3.875303 4.891136 7.205771 0.000000 2.900389 6.561244 2.594219 4.184496 5.755160 3.551963 5.073956 4.562061 6.637080 2.152033 3.398414 1.084969 4.542804 3.417997 3.875379 2.146484 5.605736 7.059629 4.290216 0.000000 4.929264 5.622268 5.980515 5.005723 7.638650 5.604803 4.641854 2.658265 6.828974 3.405297 2.148680 3.877075 5.432754 2.163828 1.086593 3.411877 6.619351 8.815724 2.475390 4.961937 0.000000 4.923665 7.583014 4.965220 5.963426 7.505107 5.535541 6.301785 2.657302 7.929840 3.404909 3.878130 2.147874 6.148125 2.164837 3.411950 1.086563 7.162100 8.691326 4.961821 2.472125 4.312320 0.000000 6.561569 7.547236 7.278535 6.988016 9.094446 7.197201 6.647007 1.005762 8.531185 4.788078 4.018293 4.504610 7.202855 2.073474 2.637789 3.335925 8.259294 10.204211 4.727851 5.450630 2.446410 3.660701 0.000000 6.558575 8.202410 6.965753 7.280715 9.048528 7.174370 7.170632 1.005748 8.901983 4.786772 4.505465 4.015283 7.427572 2.073322 3.336161 2.635736 8.436787 10.160116 5.452080 4.723136 3.661556 2.443913 1.721822 0.000000 6.238412 5.414347 6.538655 7.058709 2.025036 4.663180 5.541659 10.269405 3.778499 7.194723 7.921737 7.541763 4.461261 9.168578 8.867565 8.530168 3.237981 1.089804 7.937354 7.261872 9.558552 8.997752 10.836775 10.641921 0.000000 6.306913 4.328142 6.939254 7.086053 2.089538 4.696941 4.845118 9.510686 2.697133 6.921082 7.383373 7.322679 4.067884 8.525508 8.166228 8.113336 2.666199 1.094042 7.368120 7.272014 8.720312 8.634023 9.963359 9.931979 1.792027 0.000000 6.271565 4.328938 6.902611 6.766637 2.089468 4.704913 4.848521 10.393839 2.696778 7.267283 7.729893 7.904996 4.065732 9.280833 8.724653 8.882336 2.665644 1.094065 7.514383 7.841749 9.256671 9.521064 10.822627 10.912414 1.792164 1.778214 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5392396 0.2170507 0.1904907</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.216697" y3="1.734805" z3="-0.285005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.526026" y3="-1.359853" z3="2.023808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.530058" y3="2.582282" z3="-1.464184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.095757" y3="2.465947" z3="1.004979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.442882" y3="-0.436244" z3="-1.475985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.112316" y3="0.901424" z3="-0.69438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.39222" y3="-0.252606" z3="1.429702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.772763" y3="-2.114027" z3="0.205828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.492969" y3="-1.440432" z3="0.634732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.599072" y3="0.602285" z3="-0.117866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.93088" y3="0.049468" z3="1.124428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.33838" y3="0.239016" z3="-1.24996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.727505" y3="0.065949" z3="0.18573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.735583" y3="-1.22753" z3="0.099951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.98361" y3="-0.849946" z3="1.235192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.39117" y3="-0.660092" z3="-1.148092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.955198" y3="-0.642828" z3="-0.240963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.636387" y3="-1.157372" z3="-1.813567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.359752" y3="0.329504" z3="2.000738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.094442" y3="0.679768" z3="-2.211167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.23905" y3="-1.269611" z3="2.204675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.964706" y3="-0.928337" z3="-2.031475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.024275" y3="-2.518122" z3="1.092443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.31319" y3="-2.382439" z3="-0.599447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.879936" y3="-0.869002" z3="-2.835726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.467549" y3="-2.236826" z3="-1.754381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.455397" y3="-0.890182" z3="-1.139008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2167,1.7348,-.285;2.526,-1.3599,2.0238;-.5301,2.5823,-1.4642;-.0958,2.4659,1.005;3.4429,-.4362,-1.476;1.1123,.9014,-.6944;1.3922,-.2526,1.4297;-4.7728,-2.114,.2058;3.493,-1.4404,.6347;-1.5991,.6023,-.1179;-1.9309,.0495,1.1244;-2.3384,.239,-1.25;1.7275,.0659,.1857;-3.7356,-1.2275,.1;-2.9836,-.8499,1.2352;-3.3912,-.6601,-1.1481;2.9552,-.6428,-.241;4.6364,-1.1574,-1.8136;-1.3598,.3295,2.0007;-2.0944,.6798,-2.2112;-3.2391,-1.2696,2.2047;-3.9647,-.9283,-2.0315;-5.0243,-2.5181,1.0924;-5.3132,-2.3824,-.5994;4.8799,-.869,-2.8357;4.4675,-2.2368,-1.7544;5.4554,-.8902,-1.139;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.736038 0.000000 1.485556 6.086556 0.000000 1.487700 4.748526 2.509764 0.000000 4.418643 3.733929 4.989578 5.205752 0.000000 1.621231 3.807951 2.472908 2.606720 2.798535 0.000000 3.078740 1.692475 4.484008 3.128098 3.561173 2.433487 0.000000 5.984327 7.559507 6.545595 6.594634 8.552209 6.673641 6.555134 0.000000 4.968870 1.694404 6.064027 5.317502 2.337954 3.594209 2.540877 8.304217 0.000000 1.794853 5.045114 2.622165 2.644612 5.323939 2.788095 3.474714 4.189922 5.537867 0.000000 2.786626 4.760155 3.883086 3.036662 5.989606 3.646222 3.350737 3.687931 5.646038 1.399642 0.000000 2.769488 6.077530 2.967628 3.882438 5.824951 3.557352 4.619487 3.685425 6.354309 1.400064 2.416548 0.000000 2.605110 2.459486 3.761747 3.123370 2.440494 1.360541 1.327162 6.856106 2.363821 3.383185 3.776931 4.315389 0.000000 4.615862 6.551830 5.218867 5.263951 7.391892 5.354020 5.386379 1.368514 7.251433 2.821409 2.436643 2.434172 5.614782 0.000000 4.080165 5.589097 5.008666 4.403163 6.987234 4.854602 4.420695 2.420446 6.531103 2.420060 1.389048 2.788932 4.912723 1.413083 0.000000 4.069119 6.750098 4.335766 5.026687 6.845575 4.788066 5.449027 2.419882 7.153934 2.422102 2.792896 1.388214 5.339200 1.413584 2.425324 0.000000 3.964341 2.414022 4.903531 4.530473 1.343797 2.446736 2.320840 7.879431 1.300850 4.723011 5.120286 5.460558 1.480427 6.724928 6.123021 6.410895 0.000000 5.852659 4.384070 6.387428 6.592862 1.434727 4.232056 4.675683 9.670845 2.716927 6.697218 7.295017 7.135469 3.735679 8.588152 8.213026 8.070429 2.358862 0.000000 2.916516 4.237184 4.215340 2.674623 5.978233 3.701605 2.870242 4.565216 5.342991 2.149458 1.082833 3.396019 3.590943 3.417882 2.148041 3.875706 4.958776 7.260400 0.000000 2.889486 6.591190 2.573877 4.186737 5.696309 3.554303 5.126604 4.562956 6.619181 2.152511 3.398562 1.085213 4.552930 3.416489 3.874021 2.146359 5.579411 6.988364 4.289826 0.000000 4.935549 5.768618 5.969611 5.027321 7.673981 5.661476 4.804534 2.657198 6.914766 3.404075 2.149003 3.875780 5.525083 2.162910 1.086861 3.411115 6.689000 8.842024 2.475989 4.960834 0.000000 4.918339 7.665580 4.943993 5.975783 7.444668 5.559856 6.413503 2.657884 7.936487 3.406013 3.879726 2.149049 6.189174 2.164485 3.411717 1.086860 7.153497 8.606900 4.962529 2.473090 4.311382 0.000000 6.564873 7.695197 7.262812 7.009913 9.089763 7.248709 6.813055 1.006298 8.597346 4.788925 4.020278 4.505851 7.286020 2.076390 2.639602 3.337559 8.304619 10.179632 4.728922 5.451996 2.445990 3.661826 0.000000 6.559330 8.329493 6.947991 7.300865 9.012480 7.216640 7.322306 1.006268 8.941981 4.789068 4.508430 4.018045 7.495499 2.076492 3.337870 2.638494 8.457009 10.097968 5.453923 4.726002 3.661085 2.446125 1.721736 0.000000 6.265913 5.421890 6.562052 7.115505 2.025166 4.681317 5.544185 10.196850 3.780779 7.178369 7.931811 7.473047 4.465551 9.109002 8.854835 8.444107 3.238605 1.089625 7.985081 7.171521 9.564731 8.881330 10.781628 10.544726 0.000000 6.314672 4.337430 6.948676 7.110126 2.090345 4.714849 4.851099 9.446738 2.700354 6.895115 7.379334 7.259814 4.071197 8.470454 8.147439 8.038230 2.668045 1.094180 7.392186 7.195478 8.717873 8.537672 9.913539 9.849768 1.791735 0.000000 6.308132 4.336498 6.927439 6.831953 2.090413 4.719099 4.849142 10.388534 2.701861 7.282562 7.782234 7.875935 4.070171 9.280244 8.766715 8.849564 2.668082 1.094165 7.602098 7.785521 9.322961 9.462362 10.837577 10.884871 1.791774 1.779882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5360470 0.2132250 0.1903357</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.214821" y3="1.75603" z3="-0.29451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.426056" y3="-1.429193" z3="1.976269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.540389" y3="2.593623" z3="-1.477353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.100828" y3="2.488781" z3="0.995742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.443519" y3="-0.418012" z3="-1.467275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.117493" y3="0.92899" z3="-0.703096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.322532" y3="-0.287273" z3="1.390431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.739448" y3="-2.120776" z3="0.222474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.430295" y3="-1.484311" z3="0.611675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.585615" y3="0.613027" z3="-0.119083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.912982" y3="0.066746" z3="1.127068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.320594" y3="0.236471" z3="-1.250012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.696427" y3="0.059991" z3="0.166521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.708603" y3="-1.227896" z3="0.110674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.960553" y3="-0.837977" z3="1.243962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.367853" y3="-0.668327" z3="-1.141746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.923159" y3="-0.653878" z3="-0.251548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.634999" y3="-1.146281" z3="-1.796616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.343281" y3="0.356195" z3="2.001543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.078265" y3="0.670855" z3="-2.214242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.213828" y3="-1.25215" z3="2.216283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.938532" y3="-0.947483" z3="-2.023464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-4.988699" y3="-2.519671" z3="1.111936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.277491" y3="-2.398071" z3="-0.581215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.906535" y3="-0.830332" z3="-2.803461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.449278" y3="-2.224189" z3="-1.774865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.440491" y3="-0.90989" z3="-1.095093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2148,1.756,-.2945;2.4261,-1.4292,1.9763;-.5404,2.5936,-1.4774;-.1008,2.4888,.9957;3.4435,-.418,-1.4673;1.1175,.929,-.7031;1.3225,-.2873,1.3904;-4.7394,-2.1208,.2225;3.4303,-1.4843,.6117;-1.5856,.613,-.1191;-1.913,.0667,1.1271;-2.3206,.2365,-1.25;1.6964,.06,.1665;-3.7086,-1.2279,.1107;-2.9606,-.838,1.244;-3.3679,-.6683,-1.1417;2.9232,-.6539,-.2515;4.635,-1.1463,-1.7966;-1.3433,.3562,2.0015;-2.0783,.6709,-2.2142;-3.2138,-1.2522,2.2163;-3.9385,-.9475,-2.0235;-4.9887,-2.5197,1.1119;-5.2775,-2.3981,-.5812;4.9065,-.8303,-2.8035;4.4493,-2.2242,-1.7749;5.4405,-.9099,-1.0951;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.719779 0.000000 1.485488 6.075389 0.000000 1.488176 4.764147 2.514041 0.000000 4.414215 3.730378 4.994153 5.203681 0.000000 1.620494 3.801626 2.473671 2.608314 2.794419 0.000000 3.062282 1.692617 4.471490 3.144552 3.561202 2.429855 0.000000 5.980731 7.409354 6.538124 6.585040 8.527345 6.667946 6.439989 0.000000 4.960631 1.695185 6.062996 5.329334 2.336493 3.591894 2.545982 8.203735 0.000000 1.793406 4.965347 2.619190 2.639295 5.307811 2.783469 3.398013 4.187720 5.485635 0.000000 2.785375 4.667571 3.879707 3.027771 5.971407 3.643727 3.265462 3.686794 5.587666 1.399459 0.000000 2.767006 5.976120 2.962596 3.878617 5.805217 3.549527 4.529748 3.684519 6.284878 1.400353 2.417739 0.000000 2.596531 2.454632 3.758319 3.133170 2.439283 1.358881 1.326027 6.795540 2.364176 3.340542 3.735041 4.263117 0.000000 4.612429 6.415216 5.211853 5.254814 7.368764 5.348418 5.275876 1.368348 7.161048 2.819373 2.435859 2.433599 5.556629 0.000000 4.078580 5.468214 5.003861 4.393968 6.967016 4.852182 4.320827 2.419397 6.454493 2.419454 1.389098 2.789963 4.863609 1.412784 0.000000 4.066562 6.623467 4.329838 5.020919 6.823739 4.781440 5.343860 2.419085 7.067895 2.421586 2.793653 1.388212 5.280999 1.413430 2.426165 0.000000 3.956820 2.410684 4.903572 4.536136 1.343279 2.443316 2.322175 7.816139 1.300754 4.685257 5.080171 5.411709 1.479615 6.666405 6.073591 6.353699 0.000000 5.848119 4.381112 6.393235 6.590827 1.434736 4.227929 4.676281 9.638808 2.713935 6.678722 7.272924 7.112739 3.734194 8.559212 8.187343 8.043814 2.357986 0.000000 2.916302 4.170869 4.213483 2.665192 5.962009 3.701159 2.809638 4.564474 5.301530 2.149824 1.083073 3.397365 3.562986 3.417525 2.148382 3.876700 4.929419 7.240392 0.000000 2.887109 6.500730 2.570039 4.185583 5.677472 3.544441 5.047484 4.562091 6.555515 2.153076 3.399503 1.084966 4.504385 3.415917 3.874813 2.146321 5.533653 6.967375 4.290927 0.000000 4.934295 5.647764 5.964913 5.017475 7.654061 5.660432 4.710794 2.656558 6.839082 3.403512 2.148971 3.876733 5.480315 2.163095 1.086782 3.411881 6.641591 8.815819 2.476254 4.961552 0.000000 4.915718 7.532456 4.938121 5.970886 7.421884 5.552289 6.306295 2.657502 7.844218 3.405595 3.880382 2.148883 6.128932 2.164728 3.412405 1.086752 7.092862 8.578836 4.963425 2.473056 4.312015 0.000000 6.561221 7.544190 7.255181 6.999241 9.064856 7.243838 6.700209 1.006174 8.497158 4.786459 4.018684 4.504875 7.227682 2.076019 2.637974 3.336720 8.242437 10.146992 4.727693 5.451013 2.444659 3.661333 0.000000 6.555104 8.174600 6.939756 7.291499 8.986755 7.209717 7.204385 1.006131 8.836486 4.786463 4.507048 4.016384 7.432141 2.075917 3.336671 2.636840 8.390563 10.064872 5.452948 4.724419 3.660306 2.444811 1.721903 0.000000 6.261980 5.418231 6.568943 7.108033 2.023812 4.675851 5.543349 10.191492 3.777582 7.171972 7.922096 7.468779 4.462987 9.103342 8.847190 8.441152 3.236846 1.089629 7.972208 7.168554 9.555943 8.880165 10.774964 10.540900 0.000000 6.307727 4.335488 6.942377 7.112792 2.090081 4.710840 4.852554 9.403868 2.698392 6.871051 7.358529 7.222291 4.069968 8.432015 8.120375 7.995566 2.667473 1.094007 7.380608 7.154240 8.694672 8.488059 9.874023 9.801279 1.791628 0.000000 6.303223 4.334716 6.942021 6.828526 2.090062 4.714176 4.850059 10.336024 2.698871 7.255208 7.743732 7.846820 4.068212 9.233684 8.720888 8.811779 2.667222 1.093998 7.563841 7.764209 9.272518 9.424933 10.781020 10.833000 1.791635 1.781004 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5328939 0.2176940 0.1922250</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.214553" y3="1.75983" z3="-0.285051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.441141" y3="-1.41626" z3="1.983861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.538562" y3="2.60116" z3="-1.465337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.109097" y3="2.489034" z3="1.007803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.431392" y3="-0.419173" z3="-1.46906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.121824" y3="0.937722" z3="-0.692829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.335136" y3="-0.272882" z3="1.404547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.735298" y3="-2.123265" z3="0.213754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.433447" y3="-1.480666" z3="0.611344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.580478" y3="0.610868" z3="-0.115001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.917693" y3="0.069918" z3="1.130892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.306207" y3="0.228371" z3="-1.250074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.701326" y3="0.069903" z3="0.176755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.703913" y3="-1.230824" z3="0.106321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.965355" y3="-0.835583" z3="1.243762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.353694" y3="-0.676774" z3="-1.145887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.920845" y3="-0.649546" z3="-0.248494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.616771" y3="-1.153581" z3="-1.806621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.356169" y3="0.364612" z3="2.008947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.056648" y3="0.65855" z3="-2.214137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.225911" y3="-1.245219" z3="2.215962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.916868" y3="-0.960281" z3="-2.030884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-4.991851" y3="-2.517388" z3="1.103088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.267292" y3="-2.402713" z3="-0.593023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.881804" y3="-0.841566" z3="-2.816546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.426068" y3="-2.23039" z3="-1.780747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.428834" y3="-0.918858" z3="-1.112347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2146,1.7598,-.2851;2.4411,-1.4163,1.9839;-.5386,2.6012,-1.4653;-.1091,2.489,1.0078;3.4314,-.4192,-1.4691;1.1218,.9377,-.6928;1.3351,-.2729,1.4045;-4.7353,-2.1233,.2138;3.4334,-1.4807,.6113;-1.5805,.6109,-.115;-1.9177,.0699,1.1309;-2.3062,.2284,-1.2501;1.7013,.0699,.1768;-3.7039,-1.2308,.1063;-2.9654,-.8356,1.2438;-3.3537,-.6768,-1.1459;2.9208,-.6495,-.2485;4.6168,-1.1536,-1.8066;-1.3562,.3646,2.0089;-2.0566,.6585,-2.2141;-3.2259,-1.2452,2.216;-3.9169,-.9603,-2.0309;-4.9919,-2.5174,1.1031;-5.2673,-2.4027,-.593;4.8818,-.8416,-2.8165;4.4261,-2.2304,-1.7807;5.4288,-.9189,-1.1123;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.721041 0.000000 1.485224 6.075793 0.000000 1.488063 4.765263 2.512654 0.000000 4.409404 3.727927 4.988282 5.208414 0.000000 1.621126 3.800855 2.474000 2.610342 2.788871 0.000000 3.064017 1.692975 4.472929 3.141878 3.559959 2.431060 0.000000 5.980332 7.425255 6.538512 6.580695 8.510618 6.670638 6.456941 0.000000 4.961073 1.694881 6.062241 5.335290 2.335563 3.590692 2.547709 8.203622 0.000000 1.792981 4.968691 2.621118 2.636884 5.292759 2.782652 3.404533 4.187655 5.481016 0.000000 2.785926 4.683558 3.879380 3.022961 5.967551 3.649343 3.282270 3.686475 5.595439 1.399496 0.000000 2.766162 5.974986 2.966654 3.877615 5.778175 3.544728 4.534055 3.684219 6.271309 1.400492 2.417654 0.000000 2.596095 2.453903 3.757768 3.133762 2.437423 1.358347 1.326299 6.800109 2.365032 3.338862 3.742683 4.256909 0.000000 4.612246 6.428159 5.212836 5.250973 7.352086 5.350604 5.291036 1.368119 7.159565 2.819537 2.435623 2.433647 5.559987 0.000000 4.079259 5.487726 5.003973 4.389415 6.960687 4.857986 4.340128 2.419037 6.462256 2.419988 1.389341 2.790286 4.871993 1.412606 0.000000 4.065991 6.627389 4.332651 5.018777 6.797660 4.779343 5.352847 2.418635 7.056868 2.421785 2.793451 1.388297 5.278270 1.413382 2.426201 0.000000 3.954384 2.408604 4.900540 4.539771 1.342949 2.439945 2.321399 7.810381 1.301093 4.676363 5.082498 5.394068 1.478402 6.659669 6.075260 6.338446 0.000000 5.843358 4.378369 6.386862 6.597231 1.434722 4.222408 4.675078 9.616829 2.711788 6.661888 7.268091 7.081465 3.732360 8.538096 8.178911 8.012005 2.357536 0.000000 2.917593 4.194246 4.212039 2.659069 5.969220 3.710592 2.831046 4.564073 5.319658 2.149909 1.083113 3.397404 3.576598 3.417207 2.148361 3.876541 4.941397 7.248412 0.000000 2.885741 6.492930 2.576630 4.186230 5.642270 3.534827 5.046449 4.561614 6.534580 2.152994 3.399267 1.084782 4.492798 3.415807 3.874951 2.146293 5.509111 6.927078 4.290863 0.000000 4.934943 5.674381 5.963927 5.011868 7.653850 5.668253 4.733602 2.656699 6.853997 3.403806 2.149045 3.876948 5.492319 2.163164 1.086675 3.411962 6.649133 8.814603 2.475953 4.961581 0.000000 4.914679 7.533284 4.941321 5.969129 7.389544 5.548082 6.313339 2.657209 7.828109 3.405559 3.880056 2.148670 6.123646 2.164760 3.412364 1.086628 7.073032 8.538773 4.963139 2.472774 4.312112 0.000000 6.560800 7.565554 7.254524 6.993898 9.053699 7.248456 6.720078 1.006015 8.503073 4.786145 4.018130 4.504358 7.235384 2.075469 2.637222 3.336061 8.241745 10.131731 4.727016 5.450319 2.444472 3.660867 0.000000 6.553760 8.187390 6.939781 7.286892 8.964874 7.210358 7.219316 1.005980 8.831961 4.785684 4.506173 4.015263 7.434246 2.075225 3.335954 2.635599 8.380804 10.036326 5.452083 4.723090 3.660249 2.443706 1.722152 0.000000 6.256883 5.415812 6.561897 7.115310 2.024310 4.670492 5.542552 10.164356 3.775794 7.153251 7.914937 7.434117 4.461622 9.077952 8.835386 8.404861 3.236839 1.089745 7.978255 7.124280 9.551131 8.834477 10.754579 10.506445 0.000000 6.300344 4.333014 6.934761 7.114541 2.089746 4.705160 4.850958 9.376575 2.696198 6.850259 7.349311 7.186839 4.067848 8.405757 8.107175 7.958736 2.666939 1.093872 7.384449 7.110515 8.688903 8.442768 9.853734 9.767375 1.791482 0.000000 6.301398 4.331307 6.937215 6.839404 2.089667 4.708845 4.848753 10.320791 2.695980 7.243288 7.744757 7.820867 4.066172 9.218977 8.718979 8.785928 2.666230 1.093873 7.577997 7.728817 9.278403 9.390824 10.772842 10.811042 1.791511 1.781127 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5316536 0.2176393 0.1926562</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.213476" y3="1.760156" z3="-0.281127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.436956" y3="-1.424526" z3="1.978432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.537309" y3="2.603935" z3="-1.45947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.107557" y3="2.487216" z3="1.01293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.429663" y3="-0.417111" z3="-1.470712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.122588" y3="0.939177" z3="-0.692255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.33347" y3="-0.276323" z3="1.403082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.734659" y3="-2.122835" z3="0.213443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.430569" y3="-1.484642" z3="0.606604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.577935" y3="0.609662" z3="-0.11217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.922803" y3="0.076153" z3="1.134673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.29746" y3="0.220884" z3="-1.249221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.698997" y3="0.067354" z3="0.175003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.702877" y3="-1.230798" z3="0.107284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.970867" y3="-0.829139" z3="1.246673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.345381" y3="-0.683805" z3="-1.146032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.917981" y3="-0.651226" z3="-0.251349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.61541" y3="-1.150175" z3="-1.809885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.366699" y3="0.376437" z3="2.014322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.042336" y3="0.64552" z3="-2.214288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.236553" y3="-1.233343" z3="2.219694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.903162" y3="-0.972536" z3="-2.032709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-4.997437" y3="-2.510795" z3="1.103617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.263014" y3="-2.404863" z3="-0.594772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.881403" y3="-0.834357" z3="-2.818412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.424703" y3="-2.227037" z3="-1.788329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.426784" y3="-0.917982" z3="-1.114027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2135,1.7602,-.2811;2.437,-1.4245,1.9784;-.5373,2.6039,-1.4595;-.1076,2.4872,1.0129;3.4297,-.4171,-1.4707;1.1226,.9392,-.6923;1.3335,-.2763,1.4031;-4.7347,-2.1228,.2134;3.4306,-1.4846,.6066;-1.5779,.6097,-.1122;-1.9228,.0762,1.1347;-2.2975,.2209,-1.2492;1.699,.0674,.175;-3.7029,-1.2308,.1073;-2.9709,-.8291,1.2467;-3.3454,-.6838,-1.146;2.918,-.6512,-.2513;4.6154,-1.1502,-1.8099;-1.3667,.3764,2.0143;-2.0423,.6455,-2.2143;-3.2366,-1.2333,2.2197;-3.9032,-.9725,-2.0327;-4.9974,-2.5108,1.1036;-5.263,-2.4049,-.5948;4.8814,-.8344,-2.8184;4.4247,-2.227,-1.7883;5.4268,-.918,-1.114;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.719386 0.000000 1.485033 6.074037 0.000000 1.488092 4.765340 2.512185 0.000000 4.407728 3.727861 4.986352 5.207256 0.000000 1.621142 3.800950 2.472913 2.611003 2.787132 0.000000 3.062165 1.693245 4.471008 3.141007 3.559851 2.431532 0.000000 5.980245 7.418551 6.539017 6.580412 8.508938 6.671099 6.453452 0.000000 4.959420 1.694932 6.060461 5.334707 2.335565 3.590085 2.547987 8.199562 0.000000 1.792745 4.962650 2.622069 2.636867 5.289229 2.781709 3.399594 4.187777 5.476118 0.000000 2.786065 4.687374 3.877996 3.020457 5.973293 3.654707 3.286274 3.686564 5.601209 1.399351 0.000000 2.765783 5.961528 2.970061 3.879337 5.766804 3.538769 4.523890 3.684067 6.258053 1.400625 2.417492 0.000000 2.594453 2.454109 3.755903 3.133925 2.436860 1.358108 1.326614 6.796348 2.365019 3.333894 3.746796 4.245427 0.000000 4.612222 6.421548 5.213513 5.250728 7.350190 5.350997 5.287240 1.368055 7.155405 2.819722 2.435634 2.433657 5.556081 0.000000 4.079439 5.489491 5.003140 4.387640 6.965682 4.862381 4.342509 2.419127 6.466665 2.420095 1.389437 2.790252 4.874403 1.412578 0.000000 4.065690 6.614103 4.335060 5.019959 6.788060 4.775220 5.343750 2.418486 7.044613 2.421939 2.793363 1.388254 5.268313 1.413437 2.426194 0.000000 3.952427 2.408590 4.898434 4.538954 1.342935 2.438691 2.321287 7.806701 1.301312 4.671454 5.087567 5.381185 1.477855 6.655847 6.079001 6.327023 0.000000 5.841683 4.378616 6.384876 6.595856 1.434719 4.220698 4.675244 9.615806 2.712035 6.658588 7.274787 7.069789 3.731973 8.536740 8.185182 8.002024 2.357805 0.000000 2.917822 4.208628 4.209140 2.653980 5.981660 3.720051 2.844401 4.564284 5.334704 2.149646 1.083145 3.397237 3.588470 3.417269 2.148500 3.876484 4.954577 7.262281 0.000000 2.885178 6.475187 2.582681 4.189289 5.623598 3.524140 5.033014 4.561390 6.515191 2.153103 3.399119 1.084785 4.476668 3.415796 3.874924 2.146206 5.489939 6.907506 4.290691 0.000000 4.934991 5.681854 5.962119 5.008937 7.663143 5.674627 4.740026 2.657172 6.864089 3.403713 2.148950 3.876859 5.498384 2.163271 1.086619 3.412029 6.657567 8.825969 2.475868 4.961499 0.000000 4.914208 7.516026 4.944564 5.970965 7.375274 5.541627 6.301721 2.657024 7.811008 3.405658 3.879934 2.148578 6.110610 2.164806 3.412343 1.086593 7.057229 8.523337 4.963047 2.472600 4.312229 0.000000 6.560856 7.564092 7.254145 6.992801 9.056859 7.251356 6.720337 1.005969 8.504781 4.786270 4.018288 4.504197 7.235427 2.075321 2.637313 3.335881 8.243044 10.136400 4.727341 5.450086 2.445041 3.660631 0.000000 6.553136 8.177528 6.940320 7.286691 8.959969 7.208884 7.213577 1.005937 8.824312 4.785401 4.505932 4.014643 7.427920 2.074930 3.335830 2.635003 8.373880 10.031649 5.451997 4.722333 3.660631 2.443035 1.722288 0.000000 6.255167 5.416026 6.559803 7.113491 2.024337 4.668475 5.542585 10.164693 3.776046 7.150664 7.921688 7.423744 4.461090 9.077816 8.842120 8.396398 3.237032 1.089780 7.991252 7.105854 9.562579 8.820715 10.760308 10.503345 0.000000 6.299371 4.334011 6.933109 7.114254 2.089694 4.704281 4.852434 9.376133 2.697250 6.847485 7.357953 7.174290 4.067970 8.404963 8.115406 7.947850 2.667527 1.093831 7.401254 7.089120 8.703248 8.425369 9.860050 9.762585 1.791425 0.000000 6.299102 4.331162 6.934957 6.837269 2.089639 4.706701 4.847968 10.318371 2.695654 7.239027 7.749929 7.808920 4.065573 9.216300 8.723608 8.775348 2.666358 1.093828 7.590356 7.709920 9.287979 9.375225 10.775871 10.805194 1.791469 1.781144 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5315042 0.2178447 0.1928415</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.213064" y3="1.761719" z3="-0.277214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.434104" y3="-1.430978" z3="1.974415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.537429" y3="2.606972" z3="-1.454252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.107843" y3="2.487307" z3="1.017751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.428413" y3="-0.41478" z3="-1.4717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.123632" y3="0.942323" z3="-0.690003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.331936" y3="-0.279748" z3="1.402129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.73248" y3="-2.123799" z3="0.212568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.427355" y3="-1.488938" z3="0.602193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.576245" y3="0.609731" z3="-0.109613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.927458" y3="0.082277" z3="1.137903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.289738" y3="0.215003" z3="-1.248506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.69847" y3="0.067347" z3="0.175137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.701028" y3="-1.231282" z3="0.107694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.975304" y3="-0.823453" z3="1.248893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.337337" y3="-0.690099" z3="-1.146433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.916205" y3="-0.651804" z3="-0.253111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.612905" y3="-1.148732" z3="-1.813256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.376392" y3="0.387744" z3="2.018954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.029997" y3="0.635148" z3="-2.214333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.24554" y3="-1.223116" z3="2.222513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.890144" y3="-0.983701" z3="-2.034613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.000913" y3="-2.506261" z3="1.103419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.257589" y3="-2.408325" z3="-0.59687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.879641" y3="-0.829753" z3="-2.820604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.420285" y3="-2.225316" z3="-1.79563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.424553" y3="-0.920487" z3="-1.116432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2131,1.7617,-.2772;2.4341,-1.431,1.9744;-.5374,2.607,-1.4543;-.1078,2.4873,1.0178;3.4284,-.4148,-1.4717;1.1236,.9423,-.69;1.3319,-.2797,1.4021;-4.7325,-2.1238,.2126;3.4274,-1.4889,.6022;-1.5762,.6097,-.1096;-1.9275,.0823,1.1379;-2.2897,.215,-1.2485;1.6985,.0673,.1751;-3.701,-1.2313,.1077;-2.9753,-.8235,1.2489;-3.3373,-.6901,-1.1464;2.9162,-.6518,-.2531;4.6129,-1.1487,-1.8133;-1.3764,.3877,2.019;-2.03,.6351,-2.2143;-3.2455,-1.2231,2.2225;-3.8901,-.9837,-2.0346;-5.0009,-2.5063,1.1034;-5.2576,-2.4083,-.5969;4.8796,-.8298,-2.8206;4.4203,-2.2253,-1.7956;5.4246,-.9205,-1.1164;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.719179 0.000000 1.484952 6.073780 0.000000 1.488114 4.767563 2.511905 0.000000 4.407301 3.727871 4.985899 5.208126 0.000000 1.621284 3.801187 2.472702 2.611499 2.786538 0.000000 3.061831 1.693403 4.470636 3.142817 3.559823 2.431844 0.000000 5.980155 7.412424 6.538879 6.580113 8.506332 6.671566 6.449242 0.000000 4.959111 1.694964 6.060112 5.336744 2.335561 3.589978 2.548101 8.193764 0.000000 1.792604 4.958888 2.622244 2.636749 5.286919 2.781512 3.396182 4.187817 5.472394 0.000000 2.786077 4.691792 3.876278 3.018212 5.978499 3.659245 3.290065 3.686620 5.606223 1.399233 0.000000 2.765559 5.950727 2.972278 3.880716 5.757056 3.534405 4.515215 3.683981 6.246091 1.400700 2.417397 0.000000 2.594124 2.454289 3.755509 3.135119 2.436642 1.358120 1.326774 6.794089 2.365047 3.331519 3.751599 4.237259 0.000000 4.612169 6.415946 5.213466 5.250436 7.347795 5.351470 5.283153 1.368020 7.150158 2.819797 2.435635 2.433671 5.553878 0.000000 4.079471 5.491553 5.001804 4.385987 6.969665 4.866062 4.344124 2.419202 6.469555 2.420108 1.389477 2.790232 4.877565 1.412563 0.000000 4.065468 6.602887 4.336463 5.020879 6.779157 4.772146 5.335322 2.418431 7.032560 2.421982 2.793298 1.388197 5.261142 1.413502 2.426199 0.000000 3.951962 2.408611 4.897954 4.540262 1.342943 2.438326 2.321240 7.802949 1.301388 4.668423 5.092629 5.370662 1.477652 6.652349 6.082381 6.317142 0.000000 5.841244 4.378732 6.384367 6.597033 1.434701 4.220099 4.675317 9.612021 2.712132 6.655838 7.280184 7.058697 3.731821 8.533367 8.189229 7.991329 2.357918 0.000000 2.917795 4.222512 4.206185 2.649488 5.992901 3.727751 2.856757 4.564450 5.348377 2.149423 1.083160 3.397107 3.599596 3.417322 2.148607 3.876433 4.966823 7.274495 0.000000 2.884933 6.460858 2.587193 4.191841 5.607860 3.516151 5.021795 4.561255 6.498250 2.153226 3.399068 1.084808 4.464687 3.415804 3.874927 2.146119 5.474263 6.889937 4.290586 0.000000 4.934955 5.688858 5.960036 5.006379 7.670871 5.679924 4.745130 2.657461 6.871945 3.403628 2.148900 3.876817 5.504568 2.163329 1.086597 3.412086 6.664999 8.834485 2.475888 4.961480 0.000000 4.913929 7.501231 4.946761 5.972489 7.362188 5.536740 6.291014 2.656912 7.794473 3.405698 3.879858 2.148523 6.100844 2.164843 3.412335 1.086582 7.043457 8.507530 4.962985 2.472472 4.312303 0.000000 6.560892 7.562694 7.253242 6.991795 9.058646 7.253906 6.719491 1.005957 8.504227 4.786356 4.018438 4.504142 7.236497 2.075269 2.637442 3.335831 8.243782 10.137819 4.727645 5.449979 2.445438 3.660498 0.000000 6.552761 8.168773 6.940332 7.286569 8.954673 7.208016 7.207543 1.005925 8.815400 4.785224 4.505808 4.014301 7.423725 2.074782 3.335789 2.634708 8.367463 10.024610 5.451993 4.721891 3.660871 2.442655 1.722341 0.000000 6.254615 5.416118 6.559165 7.114130 2.024304 4.667688 5.542579 10.162065 3.776135 7.148430 7.927053 7.413703 4.460841 9.075463 8.846525 8.386958 3.237092 1.089791 8.002597 7.089188 9.571119 8.806282 10.762619 10.497633 0.000000 6.298410 4.334643 6.931557 7.115326 2.089685 4.703644 4.852710 9.371034 2.697724 6.843868 7.363725 7.160930 4.067985 8.400385 8.119672 7.934674 2.667875 1.093822 7.414891 7.068501 8.712907 8.406066 9.861156 9.753551 1.791417 0.000000 6.299305 4.330904 6.935583 6.839240 2.089624 4.706360 4.848011 10.314045 2.695479 7.236465 7.754974 7.798530 4.065423 9.212562 8.727071 8.764969 2.666331 1.093815 7.602300 7.693874 9.295733 9.360055 10.776491 10.797766 1.791470 1.781135 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5310515 0.2180304 0.1930053</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.211608" y3="1.764841" z3="-0.264783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.42476" y3="-1.456143" z3="1.958498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.537996" y3="2.615885" z3="-1.436856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.106765" y3="2.484521" z3="1.033566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.426927" y3="-0.406787" z3="-1.475666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.125848" y3="0.949136" z3="-0.684066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.326864" y3="-0.295166" z3="1.396592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.727613" y3="-2.125961" z3="0.211274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.419162" y3="-1.503183" z3="0.586658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.572131" y3="0.609687" z3="-0.101384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.944587" y3="0.103205" z3="1.148221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.265323" y3="0.194449" z3="-1.245757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.696607" y3="0.063865" z3="0.173533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.697086" y3="-1.23211" z3="0.110037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.992275" y3="-0.803175" z3="1.25654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.312273" y3="-0.711424" z3="-1.146742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.912092" y3="-0.654932" z3="-0.260316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.609236" y3="-1.140961" z3="-1.823824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.410135" y3="0.426236" z3="2.033285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.989958" y3="0.598709" z3="-2.214141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.278134" y3="-1.186824" z3="2.23209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.848612" y3="-1.021675" z3="-2.039332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.016686" y3="-2.487526" z3="1.104374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.243381" y3="-2.417628" z3="-0.601598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.878962" y3="-0.810777" z3="-2.826772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.412653" y3="-2.216968" z3="-1.819596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.420451" y3="-0.924293" z3="-1.122831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2116,1.7648,-.2648;2.4248,-1.4561,1.9585;-.538,2.6159,-1.4369;-.1068,2.4845,1.0336;3.4269,-.4068,-1.4757;1.1258,.9491,-.6841;1.3269,-.2952,1.3966;-4.7276,-2.126,.2113;3.4192,-1.5032,.5867;-1.5721,.6097,-.1014;-1.9446,.1032,1.1482;-2.2653,.1944,-1.2458;1.6966,.0639,.1735;-3.6971,-1.2321,.11;-2.9923,-.8032,1.2565;-3.3123,-.7114,-1.1467;2.9121,-.6549,-.2603;4.6092,-1.141,-1.8238;-1.4101,.4262,2.0333;-1.99,.5987,-2.2141;-3.2781,-1.1868,2.2321;-3.8486,-1.0217,-2.0393;-5.0167,-2.4875,1.1044;-5.2434,-2.4176,-.6016;4.879,-.8108,-2.8268;4.4127,-2.217,-1.8196;5.4205,-.9243,-1.1228;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.718915 0.000000 1.484776 6.073529 0.000000 1.488167 4.774196 2.511215 0.000000 4.406942 3.728133 4.985846 5.209883 0.000000 1.621716 3.802063 2.472472 2.612853 2.785699 0.000000 3.061159 1.693807 4.469938 3.148610 3.559858 2.432660 0.000000 5.979905 7.393097 6.538679 6.579130 8.502813 6.672395 6.435330 0.000000 4.958571 1.694991 6.059738 5.341692 2.335664 3.589972 2.548139 8.179163 0.000000 1.792234 4.948323 2.622547 2.636364 5.283224 2.780978 3.386276 4.187910 5.463573 0.000000 2.785827 4.709491 3.869713 3.010217 5.999836 3.674296 3.304963 3.686771 5.627224 1.398842 0.000000 2.765174 5.915115 2.980525 3.885758 5.728530 3.519246 4.486150 3.683763 6.209112 1.400903 2.417091 0.000000 2.593593 2.454940 3.754944 3.138691 2.436263 1.358288 1.327210 6.787295 2.365060 3.325380 3.769597 4.210502 0.000000 4.612024 6.398750 5.213425 5.249444 7.344874 5.352488 5.270025 1.367919 7.137342 2.819991 2.435599 2.433762 5.547569 0.000000 4.079367 5.501216 4.996783 4.380050 6.987719 4.878061 4.351166 2.419451 6.484233 2.420112 1.389571 2.790198 4.889814 1.412520 0.000000 4.064956 6.565872 4.341862 5.024251 6.754096 4.761140 5.306921 2.418327 6.995984 2.422025 2.793034 1.387990 5.237660 1.413750 2.426227 0.000000 3.951307 2.408852 4.897509 4.543544 1.343022 2.437882 2.321147 7.794319 1.301543 4.661843 5.113324 5.338368 1.477260 6.644662 6.097899 6.287421 0.000000 5.840791 4.379183 6.384170 6.599202 1.434602 4.219188 4.675513 9.606695 2.712546 6.651381 7.302986 7.026880 3.731548 8.528958 8.208880 7.961988 2.358194 0.000000 2.917096 4.272629 4.194886 2.633392 6.033559 3.753482 2.901200 4.564986 5.397916 2.148652 1.083202 3.396644 3.638934 3.417476 2.148942 3.876206 5.011105 7.318895 0.000000 2.884855 6.412727 2.604105 4.201226 5.558687 3.488864 4.983745 4.560835 6.443680 2.153705 3.398979 1.084905 4.424682 3.415844 3.874990 2.145766 5.423941 6.835800 4.290288 0.000000 4.934600 5.715801 5.952320 4.997281 7.701542 5.697486 4.764359 2.658320 6.903717 3.403380 2.148789 3.876741 5.527199 2.163488 1.086554 3.412283 6.694318 8.869225 2.476066 4.961501 0.000000 4.913399 7.451617 4.955300 5.978088 7.323201 5.519610 6.254514 2.656561 7.742623 3.405782 3.879582 2.148377 6.068330 2.164956 3.412305 1.086569 7.000465 8.461434 4.962744 2.472003 4.312513 0.000000 6.560944 7.560978 7.249918 6.988104 9.070870 7.262223 6.718070 1.005943 8.508848 4.786600 4.018905 4.504010 7.241849 2.075118 2.637884 3.335728 8.251442 10.151156 4.728646 5.449630 2.446658 3.660055 0.000000 6.551735 8.141187 6.940790 7.286265 8.943250 7.204789 7.187888 1.005906 8.791349 4.784655 4.505386 4.013318 7.410943 2.074345 3.335658 2.633912 8.350767 10.009884 5.451967 4.720524 3.661539 2.441546 1.722387 0.000000 6.253919 5.416495 6.558758 7.114680 2.024130 4.666299 5.542568 10.160990 3.776499 7.145773 7.949639 7.385858 4.460293 9.074744 8.867348 8.362339 3.237215 1.089806 8.043824 7.038752 9.605817 8.765563 10.779112 10.487860 0.000000 6.297304 4.336424 6.929060 7.118263 2.089665 4.702843 4.853790 9.363608 2.699365 6.838119 7.389563 7.123173 4.068374 8.394123 8.142136 7.898980 2.668894 1.093826 7.465660 7.005507 8.753602 8.350180 9.875992 9.734617 1.791430 0.000000 6.299824 4.330314 6.937908 6.842527 2.089604 4.705940 4.847757 10.305680 2.694925 7.231366 7.775424 7.767743 4.064976 9.205662 8.743571 8.735352 2.666150 1.093804 7.644730 7.643602 9.326832 9.314773 10.786008 10.780494 1.791511 1.781053 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5300844 0.2184818 0.1933795</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.211541" y3="1.764208" z3="-0.263764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.423921" y3="-1.46077" z3="1.955658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.538203" y3="2.616974" z3="-1.434596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.104921" y3="2.482301" z3="1.035296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.428824" y3="-0.405652" z3="-1.476465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.124768" y3="0.94755" z3="-0.684675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.32587" y3="-0.299853" z3="1.394124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.7280" y3="-2.126386" z3="0.212133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.419505" y3="-1.504735" z3="0.584675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.573044" y3="0.609952" z3="-0.100923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.947408" y3="0.105915" z3="1.149036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.263956" y3="0.191853" z3="-1.245604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.696407" y3="0.061657" z3="0.172002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.697893" y3="-1.232039" z3="0.110842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.995113" y3="-0.800368" z3="1.257589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.310824" y3="-0.714022" z3="-1.146437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.913021" y3="-0.655789" z3="-0.261833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.611973" y3="-1.138456" z3="-1.824476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.414225" y3="0.430812" z3="2.034169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.987103" y3="0.593931" z3="-2.214527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.282523" y3="-1.182051" z3="2.233481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.845552" y3="-1.02644" z3="-2.039267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.021203" y3="-2.482991" z3="1.105917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.244888" y3="-2.416896" z3="-0.600479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.882453" y3="-0.806697" z3="-2.82668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.416263" y3="-2.21467" z3="-1.821856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.422391" y3="-0.922338" z3="-1.122338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2115,1.7642,-.2638;2.4239,-1.4608,1.9557;-.5382,2.617,-1.4346;-.1049,2.4823,1.0353;3.4288,-.4057,-1.4765;1.1248,.9476,-.6847;1.3259,-.2999,1.3941;-4.728,-2.1264,.2121;3.4195,-1.5047,.5847;-1.573,.61,-.1009;-1.9474,.1059,1.149;-2.264,.1919,-1.2456;1.6964,.0617,.172;-3.6979,-1.232,.1108;-2.9951,-.8004,1.2576;-3.3108,-.714,-1.1464;2.913,-.6558,-.2618;4.612,-1.1385,-1.8245;-1.4142,.4308,2.0342;-1.9871,.5939,-2.2145;-3.2825,-1.1821,2.2335;-3.8456,-1.0264,-2.0393;-5.0212,-2.483,1.1059;-5.2449,-2.4169,-.6005;4.8825,-.8067,-2.8267;4.4163,-2.2147,-1.8219;5.4224,-.9223,-1.1223;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.719320 0.000000 1.484846 6.074208 0.000000 1.488146 4.773879 2.511222 0.000000 4.408083 3.728615 4.987518 5.209277 0.000000 1.621672 3.802521 2.472818 2.612642 2.786891 0.000000 3.061466 1.693743 4.470381 3.149016 3.560041 2.432666 0.000000 5.980100 7.391407 6.539539 6.579547 8.505649 6.671450 6.432936 0.000000 4.958864 1.694908 6.060478 5.340514 2.335887 3.590372 2.547598 8.179674 0.000000 1.792349 4.949054 2.622540 2.636677 5.286043 2.780814 3.386238 4.187994 5.465115 0.000000 2.785530 4.713137 3.868647 3.009137 6.004900 3.675475 3.307425 3.686821 5.631736 1.398785 0.000000 2.765632 5.912312 2.982474 3.887169 5.728705 3.516983 4.482945 3.683849 6.207259 1.400879 2.417001 0.000000 2.594000 2.455299 3.755567 3.138403 2.436614 1.358482 1.327242 6.786909 2.364942 3.326322 3.772789 4.208448 0.000000 4.612210 6.397833 5.214108 5.249798 7.347963 5.351778 5.268205 1.367931 7.138364 2.820064 2.435604 2.433843 5.547600 0.000000 4.079196 5.503577 4.996248 4.379330 6.992698 4.878630 4.352017 2.419545 6.488164 2.420090 1.389539 2.790174 4.892028 1.412540 0.000000 4.065255 6.562616 4.343500 5.025361 6.754766 4.759047 5.303293 2.418444 6.994233 2.421960 2.792920 1.387940 5.235677 1.413830 2.426205 0.000000 3.952123 2.409249 4.898704 4.542920 1.343113 2.438717 2.321192 7.795671 1.301465 4.663986 5.118057 5.337358 1.477528 6.646438 6.102097 6.286665 0.000000 5.841880 4.379597 6.385889 6.598278 1.434557 4.220328 4.675587 9.610352 2.712960 6.654472 7.308605 7.027319 3.731852 8.532766 8.214693 7.963077 2.358233 0.000000 2.916315 4.279675 4.192738 2.630709 6.039814 3.755745 2.907172 4.565104 5.404842 2.148472 1.083190 3.396477 3.644170 3.417513 2.148973 3.876079 5.017707 7.325763 0.000000 2.885767 6.408540 2.607740 4.203558 5.556633 3.485576 4.979659 4.560846 6.439825 2.153840 3.399014 1.084954 4.421208 3.415891 3.875016 2.145646 5.420888 6.833821 4.290247 0.000000 4.934329 5.719998 5.951359 4.996026 7.707702 5.698689 4.766558 2.658386 6.909404 3.403386 2.148816 3.876742 5.530484 2.163475 1.086578 3.412287 6.699874 8.876485 2.476204 4.961552 0.000000 4.913876 7.446769 4.957686 5.979676 7.322478 5.516851 6.249777 2.656576 7.739179 3.405768 3.879492 2.148392 6.065227 2.164958 3.412275 1.086593 6.998212 8.460994 4.962642 2.471872 4.312493 0.000000 6.561066 7.562861 7.249906 6.987771 9.076728 7.262768 6.718221 1.005975 8.513180 4.786707 4.019019 4.504093 7.243874 2.075140 2.638043 3.335828 8.255987 10.158399 4.728868 5.449639 2.446805 3.660038 0.000000 6.552069 8.139942 6.941793 7.286780 8.946829 7.204104 7.185762 1.005936 8.792516 4.784748 4.505414 4.013443 7.410906 2.074382 3.335727 2.634095 8.352704 10.014504 5.452045 4.720530 3.661563 2.441644 1.722263 0.000000 6.255147 5.416913 6.560712 7.113808 2.024094 4.667522 5.542686 10.165470 3.776880 7.149132 7.955262 7.387020 4.460608 9.079224 8.873407 8.364305 3.237264 1.089787 8.050307 7.037563 9.613166 8.766207 10.786923 10.493416 0.000000 6.298864 4.336751 6.931197 7.118003 2.089707 4.703909 4.853822 9.368162 2.699802 6.841922 7.396460 7.123816 4.068753 8.398835 8.149339 7.900380 2.668993 1.093867 7.474095 7.003252 8.762612 8.349656 9.884818 9.740150 1.791478 0.000000 6.300465 4.330680 6.939230 6.840916 2.089660 4.707185 4.847840 10.308296 2.695298 7.233761 7.780127 7.767660 4.065282 9.208487 8.748331 8.735732 2.666169 1.093839 7.650743 7.641502 9.332979 9.313773 10.792100 10.784104 1.791560 1.780938 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5302116 0.2184240 0.1933082</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.211106" y3="1.763364" z3="-0.254547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.414227" y3="-1.489695" z3="1.936292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.539772" y3="2.626897" z3="-1.417441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.09551" y3="2.470809" z3="1.049462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.436921" y3="-0.397008" z3="-1.481208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.119647" y3="0.943935" z3="-0.685574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.317017" y3="-0.326403" z3="1.379241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.722793" y3="-2.13489" z3="0.215765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.415793" y3="-1.516995" z3="0.569828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.576158" y3="0.611734" z3="-0.096556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.964963" y3="0.12477" z3="1.155304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.248581" y3="0.172027" z3="-1.243989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.693575" y3="0.051058" z3="0.163774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.697659" y3="-1.234501" z3="0.115264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.011658" y3="-0.782456" z3="1.264335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.293861" y3="-0.73528" z3="-1.144847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.914893" y3="-0.660354" z3="-0.271528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.622992" y3="-1.124104" z3="-1.83035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.442109" y3="0.463372" z3="2.041354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.960484" y3="0.558694" z3="-2.216202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.310646" y3="-1.150611" z3="2.24208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.815205" y3="-1.064224" z3="-2.0398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.051394" y3="-2.44824" z3="1.113659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.251692" y3="-2.409577" z3="-0.594841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.898668" y3="-0.781389" z3="-2.827345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.429464" y3="-2.200889" z3="-1.83992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.429394" y3="-0.915041" z3="-1.121213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2111,1.7634,-.2545;2.4142,-1.4897,1.9363;-.5398,2.6269,-1.4174;-.0955,2.4708,1.0495;3.4369,-.397,-1.4812;1.1196,.9439,-.6856;1.317,-.3264,1.3792;-4.7228,-2.1349,.2158;3.4158,-1.517,.5698;-1.5762,.6117,-.0966;-1.965,.1248,1.1553;-2.2486,.172,-1.244;1.6936,.0511,.1638;-3.6977,-1.2345,.1153;-3.0117,-.7825,1.2643;-3.2939,-.7353,-1.1448;2.9149,-.6604,-.2715;4.623,-1.1241,-1.8303;-1.4421,.4634,2.0414;-1.9605,.5587,-2.2162;-3.3106,-1.1506,2.2421;-3.8152,-1.0642,-2.0398;-5.0514,-2.4482,1.1137;-5.2517,-2.4096,-.5948;4.8987,-.7814,-2.8273;4.4295,-2.2009,-1.8399;5.4294,-.915,-1.1212;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.719591 0.000000 1.485272 6.076180 0.000000 1.488046 4.771879 2.511442 0.000000 4.413616 3.730840 4.996215 5.206412 0.000000 1.621157 3.804296 2.474200 2.611187 2.793013 0.000000 3.061298 1.693347 4.471138 3.150933 3.561059 2.432318 0.000000 5.981045 7.369772 6.545200 6.581737 8.513570 6.665259 6.411210 0.000000 4.959309 1.694433 6.063628 5.334967 2.336999 3.592283 2.545097 8.169684 0.000000 1.792925 4.946882 2.622922 2.638529 5.297715 2.779328 3.380612 4.188412 5.467644 0.000000 2.783646 4.732203 3.861454 3.001659 6.033556 3.684383 3.320406 3.687061 5.656033 1.398376 0.000000 2.768150 5.883645 2.996082 3.896156 5.718829 3.500376 4.454578 3.684355 6.182869 1.400749 2.416460 0.000000 2.595148 2.456639 3.758062 3.136951 2.438439 1.359417 1.327264 6.778705 2.364256 3.327654 3.791235 4.187723 0.000000 4.613026 6.382508 5.218413 5.251431 7.358828 5.347276 5.250643 1.368101 7.133557 2.820322 2.435474 2.434280 5.542600 0.000000 4.078149 5.512888 4.992578 4.374223 7.019313 4.883672 4.354150 2.420033 6.506460 2.420011 1.389431 2.790164 4.903590 1.412553 0.000000 4.066846 6.530300 4.354716 5.032241 6.747666 4.744443 5.272418 2.419094 6.969264 2.421541 2.792194 1.387676 5.215873 1.414268 2.426113 0.000000 3.955574 2.411004 4.904473 4.540013 1.343573 2.442967 2.321588 7.793970 1.301005 4.671013 5.144440 5.319775 1.478923 6.648691 6.123545 6.270321 0.000000 5.847147 4.381768 6.394892 6.594011 1.434341 4.226195 4.676246 9.620394 2.715243 6.666982 7.339957 7.017286 3.733500 8.545808 8.245101 7.955983 2.358515 0.000000 2.911445 4.323983 4.178315 2.612849 6.078949 3.772223 2.945320 4.565811 5.448527 2.147240 1.083103 3.395403 3.678018 3.417616 2.149263 3.875258 5.059214 7.368556 0.000000 2.891305 6.370022 2.633231 4.218871 5.530422 3.460988 4.944959 4.560724 6.401156 2.154859 3.399317 1.085223 4.390231 3.416001 3.875279 2.144776 5.388612 6.806089 4.290056 0.000000 4.932702 5.743053 5.944696 4.987396 7.743414 5.708395 4.779025 2.658744 6.940868 3.403458 2.149079 3.876859 5.550278 2.163368 1.086700 3.412339 6.731710 8.917848 2.477229 4.961949 0.000000 4.916494 7.402442 4.973949 5.989668 7.304145 5.497217 6.210791 2.656616 7.700811 3.405637 3.878890 2.148474 6.037073 2.164974 3.412094 1.086713 6.970231 8.441009 4.961950 2.470824 4.312370 0.000000 6.560334 7.571725 7.246945 6.982976 9.110015 7.268138 6.717841 1.006171 8.535585 4.785950 4.018479 4.503339 7.255575 2.074259 2.637813 3.335266 8.281123 10.198738 4.729169 5.448242 2.446912 3.658956 0.000000 6.552614 8.125215 6.945857 7.287531 8.962593 7.200572 7.168302 1.006116 8.790816 4.783948 4.504277 4.013072 7.407223 2.073661 3.334938 2.634175 8.358075 10.034356 5.451264 4.719268 3.660707 2.441592 1.720636 0.000000 6.261377 5.419075 6.571216 7.109728 2.023991 4.673856 5.543519 10.181601 3.778997 7.163894 7.986992 7.382357 4.462329 9.097312 8.905903 8.363639 3.237624 1.089702 8.090680 7.015503 9.655477 8.753959 10.831141 10.519737 0.000000 6.305839 4.338980 6.941133 7.116788 2.089929 4.709281 4.854279 9.380512 2.702244 6.856943 7.434296 7.112113 4.070767 8.414677 8.186492 7.891824 2.669649 1.094080 7.525818 6.970533 8.813349 8.325054 9.933352 9.763122 1.791686 0.000000 6.303983 4.332412 6.947231 6.833767 2.089953 4.713756 4.848753 10.312247 2.697509 7.242840 7.806424 7.755520 4.067048 9.215966 8.772672 8.725139 2.666373 1.094014 7.688914 7.614538 9.367792 9.291322 10.825537 10.797977 1.791764 1.780395 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5302142 0.2185227 0.1932326</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.090655" y3="1.655191" z3="-0.25037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.527087" y3="-1.379517" z3="1.968307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.248444" y3="2.403544" z3="-1.481329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.072407" y3="2.502668" z3="0.975313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.154399" y3="-0.364969" z3="-1.414276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.230153" y3="0.816124" z3="-0.644617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.336965" y3="-0.21447" z3="1.564471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.683739" y3="-2.132437" z3="0.111354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.46477" y3="-1.480657" z3="0.554125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.436713" y3="0.540483" z3="0.00377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.961025" y3="0.112342" z3="1.236712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.036517" y3="0.077011" z3="-1.184934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.653546" y3="0.051028" z3="0.289694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.626979" y3="-1.243033" z3="0.079606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.047613" y3="-0.780187" z3="1.272058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.121402" y3="-0.810372" z3="-1.145089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.76791" y3="-0.618248" z3="-0.184136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.325097" y3="-1.059194" z3="-1.899619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.531923" y3="0.4756" z3="2.166977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.644773" y3="0.429348" z3="-2.122736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.432372" y3="-1.098706" z3="2.226515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.557159" y3="-1.150929" z3="-2.070721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.121337" y3="-2.333564" z3="0.9889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.16471" y3="-2.339869" z3="-0.743033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.480533" y3="-0.711543" z3="-2.927999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.151451" y3="-2.127145" z3="-1.895731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.184856" y3="-0.803499" z3="-1.292213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0907,1.6552,-.2504;2.5271,-1.3795,1.9683;-.2484,2.4035,-1.4813;-.0724,2.5027,.9753;3.1544,-.365,-1.4143;1.2302,.8161,-.6446;1.337,-.2145,1.5645;-4.6837,-2.1324,.1114;3.4648,-1.4807,.5541;-1.4367,.5405,.0038;-1.961,.1123,1.2367;-2.0365,.077,-1.1849;1.6535,.051,.2897;-3.627,-1.243,.0796;-3.0476,-.7802,1.2721;-3.1214,-.8104,-1.1451;2.7679,-.6182,-.1841;4.3251,-1.0592,-1.8996;-1.5319,.4756,2.167;-1.6448,.4293,-2.1227;-3.4324,-1.0987,2.2265;-3.5572,-1.1509,-2.0707;-5.1213,-2.3336,.9889;-5.1647,-2.3399,-.743;4.4805,-.7115,-2.928;4.1515,-2.1271,-1.8957;5.1849,-.8035,-1.2922;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.580890 0.000000 1.449203 5.823668 0.000000 1.490251 4.776481 2.464935 0.000000 3.995760 3.586739 4.387312 4.934142 0.000000 1.613691 3.651061 2.325132 2.676802 2.385388 0.000000 2.971091 1.713711 4.317919 3.117095 3.492657 2.440001 0.000000 5.964344 7.484062 6.540918 6.595075 8.178502 6.651288 6.483751 0.000000 4.808514 1.699820 5.746134 5.343773 2.283789 3.421359 2.674244 8.186518 0.000000 1.766079 4.822604 2.662424 2.579806 4.889684 2.758362 3.270937 4.207048 5.330331 0.000000 2.844306 4.785814 3.945920 3.057592 5.781273 3.770720 3.330310 3.703868 5.695860 1.406540 0.000000 2.674031 5.735058 2.949205 3.795815 5.214744 3.392546 4.361717 3.683722 5.976188 1.409819 2.423080 0.000000 2.430483 2.372187 3.505485 3.075635 2.308490 1.279677 1.340063 6.705260 2.386737 3.141818 3.737074 3.973886 0.000000 4.584122 6.438816 5.210426 5.240949 6.999269 5.325069 5.282377 1.381590 7.111578 2.825587 2.439537 2.423045 5.440834 0.000000 4.122190 5.649888 5.054961 4.440388 6.771540 4.951882 4.430583 2.419240 6.589174 2.438795 1.406603 2.791758 4.874100 1.404220 0.000000 4.008111 6.474765 4.323911 4.976817 6.297342 4.672472 5.251081 2.401541 6.834784 2.445989 2.805504 1.402145 5.059717 1.393800 2.418461 0.000000 3.652986 2.295764 4.462324 4.376282 1.314066 2.152711 2.295271 7.609676 1.332063 4.365412 4.991532 4.956562 1.383565 6.430748 5.997252 5.970288 0.000000 5.439373 4.277417 5.751765 6.347451 1.445005 3.830212 4.652141 9.292739 2.634133 6.275373 7.122106 6.501683 3.628067 8.196746 8.030830 7.488763 2.358420 0.000000 3.051598 4.467268 4.321391 2.767536 5.957645 3.956018 3.011599 4.578361 5.603139 2.166273 1.086958 3.413034 3.721782 3.420538 2.162221 3.892294 5.021235 7.293660 0.000000 2.724652 6.116620 2.501717 4.045850 4.915782 3.255708 4.785474 4.559519 6.076277 2.139548 3.389159 1.075675 4.103883 3.402397 3.867242 2.161743 4.932282 6.156695 4.291446 0.000000 4.988585 5.971656 6.012592 5.081807 7.561698 5.800786 4.895585 2.666163 7.107274 3.407373 2.147373 3.868942 5.562349 2.160538 1.077257 3.398169 6.669751 8.786630 2.468540 4.944334 0.000000 4.817119 7.306439 4.891754 5.896659 6.789232 5.368559 6.167984 2.644616 7.503734 3.414774 3.883634 2.145881 5.845315 2.153431 3.401656 1.078267 6.621892 7.884647 4.970439 2.481370 4.299365 0.000000 6.538633 7.769674 7.230997 6.991496 8.839595 7.275324 6.821401 1.001015 8.639312 4.775676 4.003928 4.478007 7.216246 2.061354 2.606433 3.297539 8.158342 9.960055 4.707777 5.422403 2.430878 3.634084 0.000000 6.476824 8.212026 6.871297 7.234254 8.576618 7.131918 7.218980 1.002166 8.768625 4.769916 4.494032 3.977710 7.298734 2.060194 3.312899 2.583818 8.136511 9.645427 5.439868 4.686373 3.655092 2.400116 1.732488 0.000000 5.802318 5.313751 5.844643 6.804136 2.042083 4.255886 5.505578 9.759124 3.707897 6.721357 7.714744 6.792057 4.350508 8.663713 8.620799 7.808838 3.235825 1.096625 7.969800 6.282473 9.451612 8.095213 10.496140 10.022786 0.000000 5.916819 4.257734 6.329136 6.893406 2.081148 4.331524 4.853108 9.060299 2.625124 6.477030 7.224255 6.607155 3.969893 8.073883 7.979706 7.429115 2.668429 1.081984 7.455241 6.339039 8.692812 7.772149 9.713306 9.389612 1.782638 0.000000 5.912834 4.245765 6.312024 6.611447 2.080856 4.322295 4.828444 10.056105 2.612700 6.879755 7.635302 7.275647 3.962676 8.928802 8.622620 8.307563 2.665292 1.083285 7.662715 6.989529 9.312637 8.783485 10.665936 10.477382 1.783346 1.784432 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5483904 0.2277587 0.2053888</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.204979" y3="1.67371" z3="-0.374871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.486064" y3="-1.345421" z3="2.022824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.488481" y3="2.507955" z3="-1.57073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.018003" y3="2.41717" z3="0.899369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.480504" y3="-0.449741" z3="-1.455105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.060153" y3="0.766341" z3="-0.780204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.329427" y3="-0.299127" z3="1.376857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.77342" y3="-2.149682" z3="0.239908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.521311" y3="-1.38805" z3="0.68538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.634799" y3="0.603152" z3="-0.163314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.867332" y3="-0.031344" z3="1.065137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.443883" y3="0.289055" z3="-1.25997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.68129" y3="-0.013818" z3="0.132767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.759485" y3="-1.232761" z3="0.111052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.922629" y3="-0.92481" z3="1.205931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.500732" y3="-0.604997" z3="-1.125661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.963583" y3="-0.656832" z3="-0.234247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.733539" y3="-1.094834" z3="-1.72973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.207483" y3="0.167527" z3="1.899864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.266668" y3="0.771931" z3="-2.214736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.109771" y3="-1.402242" z3="2.164081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-4.138092" y3="-0.824493" z3="-1.977807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.075788" y3="-2.410965" z3="1.164363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.485419" y3="-2.198283" z3="-0.470818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.990769" y3="-0.828631" z3="-2.754824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.640033" y3="-2.180247" z3="-1.632333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.509292" y3="-0.745564" z3="-1.042181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.205,1.6737,-.3749;2.4861,-1.3454,2.0228;-.4885,2.508,-1.5707;-.018,2.4172,.8994;3.4805,-.4497,-1.4551;1.0602,.7663,-.7802;1.3294,-.2991,1.3769;-4.7734,-2.1497,.2399;3.5213,-1.3881,.6854;-1.6348,.6032,-.1633;-1.8673,-.0313,1.0651;-2.4439,.2891,-1.26;1.6813,-.0138,.1328;-3.7595,-1.2328,.1111;-2.9226,-.9248,1.2059;-3.5007,-.605,-1.1257;2.9636,-.6568,-.2342;4.7335,-1.0948,-1.7297;-1.2075,.1675,1.8999;-2.2667,.7719,-2.2147;-3.1098,-1.4022,2.1641;-4.1381,-.8245,-1.9778;-5.0758,-2.411,1.1644;-5.4854,-2.1983,-.4708;4.9908,-.8286,-2.7548;4.64,-2.1802,-1.6323;5.5093,-.7456,-1.0422;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.701681 0.000000 1.485402 6.050625 0.000000 1.487070 4.657208 2.516144 0.000000 4.388477 3.726546 4.951179 5.099242 0.000000 1.608780 3.788103 2.460980 2.590100 2.791495 0.000000 3.052055 1.688139 4.457889 3.069500 3.559470 2.420877 0.000000 5.988901 7.518360 6.582757 6.626086 8.595937 6.601091 6.477804 0.000000 4.937990 1.691837 6.028874 5.201176 2.337470 3.584220 2.543276 8.341528 0.000000 1.798676 5.055457 2.631186 2.652167 5.379928 2.769468 3.460183 4.194237 5.592015 0.000000 2.782848 4.647152 3.911146 3.072900 5.926721 3.551303 3.223064 3.689676 5.569770 1.402051 0.000000 2.777294 6.144317 2.973834 3.882849 5.973463 3.568788 4.640764 3.691045 6.494660 1.398545 2.416855 0.000000 2.581367 2.448090 3.737533 3.063490 2.438962 1.352026 1.323998 6.799756 2.362112 3.385966 3.669106 4.364460 0.000000 4.617164 6.532568 5.246029 5.286032 7.448718 5.293360 5.326440 1.373103 7.305064 2.821373 2.435965 2.434427 5.575691 0.000000 4.078830 5.486181 5.041705 4.438430 6.950317 4.761016 4.301241 2.420525 6.481506 2.422396 1.389876 2.789862 4.814318 1.412063 0.000000 4.076539 6.804624 4.354562 5.036232 6.990728 4.775100 5.448540 2.422925 7.293979 2.422279 2.792251 1.390789 5.365304 1.410851 2.423387 0.000000 3.935859 2.407602 4.870197 4.429946 1.341860 2.438552 2.322515 7.893962 1.300559 4.768407 5.041565 5.584577 1.480690 6.756521 6.065757 6.525693 0.000000 5.821463 4.381279 6.346248 6.467107 1.435848 4.226030 4.676752 9.765984 2.718130 6.774403 7.246640 7.324698 3.735467 8.691315 8.201458 8.270916 2.358190 0.000000 2.906548 3.993296 4.247304 2.734364 5.797763 3.561393 2.631960 4.565175 5.124088 2.151528 1.082461 3.395293 3.391243 3.416632 2.148597 3.874221 4.757288 7.075538 0.000000 2.906695 6.710332 2.567192 4.178631 5.924484 3.622935 5.194094 4.565622 6.824727 2.153155 3.400336 1.084505 4.659887 3.414174 3.874297 2.145909 5.772281 7.261056 4.291517 0.000000 4.934123 5.597906 6.009128 5.074095 7.578752 5.546155 4.641450 2.651195 6.793968 3.407919 2.151905 3.876599 5.385929 2.160042 1.086745 3.407470 6.572156 8.762064 2.480461 4.961037 0.000000 4.927454 7.756021 4.958889 5.980105 7.645696 5.566575 6.436113 2.660456 8.128752 3.405441 3.878781 2.150726 6.243151 2.161795 3.409340 1.086536 7.314500 8.879215 4.960737 2.471221 4.306561 0.000000 6.540534 7.684656 7.260846 6.997306 9.160684 7.178188 6.747724 1.007131 8.670979 4.763195 3.995827 4.482680 7.243522 2.056765 2.616578 3.314594 8.346531 10.311686 4.706736 5.425890 2.425320 3.642718 0.000000 6.548631 8.395842 6.951824 7.285084 9.187708 7.192303 7.311827 1.007191 9.116712 4.771778 4.488355 4.007561 7.516510 2.061468 3.316792 2.627996 8.591721 10.355170 5.433040 4.714209 3.635942 2.444095 1.699073 0.000000 6.238725 5.419091 6.523578 6.998295 2.028233 4.678974 5.545862 10.298203 3.782494 7.257002 7.890584 7.665368 4.467074 9.216480 8.849785 8.649264 3.239183 1.089885 7.815163 7.451435 9.494388 9.161871 10.917846 10.809400 0.000000 6.317304 4.323967 6.948719 7.017339 2.090591 4.714238 4.853241 9.597881 2.692750 7.019889 7.364776 7.511190 4.069785 8.630702 8.174699 8.307236 2.661939 1.093779 7.223704 7.533728 8.664728 8.888920 10.112957 10.191870 1.791611 0.000000 6.241081 4.346722 6.843833 6.657589 2.091411 4.706307 4.849982 10.457030 2.710963 7.323215 7.704900 8.023146 4.070572 9.352943 8.728312 9.011507 2.672315 1.093850 7.389481 8.008948 9.219522 9.692969 10.940124 11.104977 1.791345 1.778259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5511170 0.2136903 0.1885801</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.210492" y3="1.741905" z3="-0.292392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.429606" y3="-1.448281" z3="1.962067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.52745" y3="2.597068" z3="-1.464726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.077022" y3="2.460547" z3="1.003473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.450523" y3="-0.412634" z3="-1.472507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.104112" y3="0.8993" z3="-0.716187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.317469" y3="-0.315318" z3="1.376902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.735046" y3="-2.138926" z3="0.227212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.442683" y3="-1.482932" z3="0.605118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.592337" y3="0.610304" z3="-0.119451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.938079" y3="0.087846" z3="1.131782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.301919" y3="0.200192" z3="-1.254691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.689296" y3="0.036459" z3="0.153227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.713422" y3="-1.233936" z3="0.115301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.986458" y3="-0.816198" z3="1.251962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.349728" y3="-0.704031" z3="-1.143513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.927761" y3="-0.659183" z3="-0.260099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.655307" y3="-1.120472" z3="-1.797952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.377887" y3="0.392525" z3="2.007058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.044432" y3="0.609751" z3="-2.22591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.254472" y3="-1.21068" z3="2.228432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.902642" y3="-1.00696" z3="-2.028592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.05826" y3="-2.438991" z3="1.131853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.316791" y3="-2.358583" z3="-0.564087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.927511" y3="-0.799008" z3="-2.802999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.487562" y3="-2.201359" z3="-1.77834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.453606" y3="-0.873408" z3="-1.091941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2105,1.7419,-.2924;2.4296,-1.4483,1.9621;-.5274,2.5971,-1.4647;-.077,2.4605,1.0035;3.4505,-.4126,-1.4725;1.1041,.8993,-.7162;1.3175,-.3153,1.3769;-4.735,-2.1389,.2272;3.4427,-1.4829,.6051;-1.5923,.6103,-.1195;-1.9381,.0878,1.1318;-2.3019,.2002,-1.2547;1.6893,.0365,.1532;-3.7134,-1.2339,.1153;-2.9865,-.8162,1.252;-3.3497,-.704,-1.1435;2.9278,-.6592,-.2601;4.6553,-1.1205,-1.798;-1.3779,.3925,2.0071;-2.0444,.6098,-2.2259;-3.2545,-1.2107,2.2284;-3.9026,-1.007,-2.0286;-5.0583,-2.439,1.1319;-5.3168,-2.3586,-.5641;4.9275,-.799,-2.803;4.4876,-2.2014,-1.7783;5.4536,-.8734,-1.0919;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.714869 0.000000 1.485306 6.070579 0.000000 1.487793 4.741416 2.512674 0.000000 4.408826 3.729763 4.988250 5.179694 0.000000 1.617953 3.800147 2.470773 2.605725 2.792640 0.000000 3.058328 1.692002 4.467725 3.128815 3.560691 2.429371 0.000000 5.983512 7.403983 6.557145 6.592035 8.536549 6.649556 6.424973 0.000000 4.954874 1.693764 6.057442 5.300758 2.337118 3.590235 2.544702 8.212697 0.000000 1.794414 4.974587 2.625067 2.642071 5.320489 2.776770 3.400414 4.189876 5.500732 0.000000 2.783655 4.703799 3.876586 3.018229 6.005816 3.650805 3.289561 3.687789 5.630036 1.399316 0.000000 2.770733 5.954186 2.989626 3.893415 5.789093 3.518493 4.504554 3.686138 6.268353 1.400167 2.416662 0.000000 2.591586 2.454468 3.753459 3.117532 2.438568 1.357504 1.326418 6.783063 2.363708 3.342569 3.757400 4.235427 0.000000 4.614365 6.418200 5.227188 5.259417 7.383616 5.333921 5.267387 1.369396 7.177169 2.820520 2.435608 2.434326 5.550199 0.000000 4.078591 5.498866 5.007743 4.389034 7.001451 4.852763 4.334775 2.420182 6.495905 2.420590 1.389546 2.790153 4.878208 1.412438 0.000000 4.069620 6.602972 4.354961 5.033360 6.814438 4.752891 5.318488 2.420107 7.056999 2.421694 2.792273 1.388483 5.255628 1.413395 2.425458 0.000000 3.951569 2.410157 4.898243 4.511991 1.343130 2.441840 2.321865 7.819573 1.300887 4.697091 5.115836 5.392337 1.479376 6.676570 6.106469 6.339503 0.000000 5.842595 4.381661 6.386871 6.562517 1.434731 4.226190 4.676445 9.660087 2.715986 6.696716 7.315471 7.102274 3.734008 8.585398 8.233537 8.042531 2.358431 0.000000 2.910516 4.229373 4.199587 2.641240 6.005764 3.719302 2.857111 4.565809 5.359167 2.148362 1.082937 3.395561 3.601540 3.417432 2.149112 3.875137 4.978424 7.291550 0.000000 2.895444 6.464647 2.613438 4.210114 5.639807 3.503774 5.013819 4.562065 6.519391 2.154428 3.399675 1.085037 4.464267 3.415551 3.875092 2.145089 5.495208 6.932772 4.290628 0.000000 4.933368 5.695274 5.964479 5.007456 7.700051 5.667456 4.735971 2.656807 6.896459 3.404590 2.149814 3.876863 5.504787 2.162521 1.086712 3.411126 6.687073 8.876065 2.478072 4.961787 0.000000 4.919616 7.497832 4.969797 5.987687 7.398074 5.515780 6.270990 2.657610 7.817721 3.405565 3.878927 2.149059 6.092522 2.164163 3.411424 1.086667 7.064200 8.561809 4.961796 2.470959 4.310903 0.000000 6.558140 7.598612 7.254815 6.988181 9.126237 7.248053 6.724578 1.006420 8.570736 4.782947 4.015026 4.500921 7.253624 2.072226 2.634435 3.332635 8.299505 10.231111 4.725316 5.445416 2.442311 3.657126 0.000000 6.554548 8.198584 6.950353 7.289474 9.026502 7.201732 7.208036 1.006394 8.880438 4.783675 4.502964 4.014189 7.438818 2.072966 3.332782 2.634884 8.423361 10.124134 5.449252 4.720276 3.656365 2.443660 1.717415 0.000000 6.257673 5.419127 6.563605 7.082322 2.025090 4.675191 5.544180 10.214821 3.779911 7.189993 7.962747 7.460585 4.463554 9.130793 8.892351 8.442488 3.238038 1.089749 8.019629 7.136219 9.614033 8.866485 10.857634 10.601450 0.000000 6.311029 4.335084 6.947921 7.092763 2.090100 4.710625 4.854090 9.438360 2.699774 6.900908 7.416072 7.220714 4.070513 8.472186 8.183054 8.004256 2.667647 1.094002 7.447212 7.125279 8.773526 8.478487 9.982405 9.880510 1.791667 0.000000 6.289765 4.336129 6.925042 6.789246 2.090331 4.711876 4.849153 10.351345 2.700989 7.265841 7.778557 7.831173 4.067964 9.253206 8.759671 8.805114 2.667910 1.093971 7.607607 7.726980 9.325731 9.403963 10.857975 10.885120 1.791656 1.779842 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5351745 0.2172746 0.1920118</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.214813" y3="1.83311" z3="-0.397547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="1.807375" y3="-1.855763" z3="1.534301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.614277" y3="2.62956" z3="-1.590901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.048794" y3="2.555602" z3="0.895558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.522141" y3="-0.305961" z3="-1.377501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.075463" y3="0.981626" z3="-0.820715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="0.856597" y3="-0.58043" z3="0.976525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.480727" y3="-2.271504" z3="0.361501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.08644" y3="-1.717912" z3="0.427098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.580785" y3="0.69623" z3="-0.151492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.807388" y3="0.14705" z3="1.116284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.29971" y3="0.226247" z3="-1.2555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.489978" y3="-0.039619" z3="-0.038021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.562333" y3="-1.260297" z3="0.196354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.808479" y3="-0.798824" z3="1.294901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.29476" y3="-0.728858" z3="-1.082483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.773305" y3="-0.728736" z3="-0.349005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.747621" y3="-1.022395" z3="-1.594321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.188991" y3="0.457997" z3="1.94943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.11616" y3="0.633152" z3="-2.243744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.008869" y3="-1.207224" z3="2.282543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.871603" y3="-1.075077" z3="-1.936005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-4.894937" y3="-2.305978" z3="1.280311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.228397" y3="-2.277607" z3="-0.31503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="5.206412" y3="-0.552508" z3="-2.463122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.548704" y3="-2.079518" z3="-1.793669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.405987" y3="-0.937365" z3="-0.724749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2148,1.8331,-.3975;1.8074,-1.8558,1.5343;-.6143,2.6296,-1.5909;-.0488,2.5556,.8956;3.5221,-.306,-1.3775;1.0755,.9816,-.8207;.8566,-.5804,.9765;-4.4807,-2.2715,.3615;3.0864,-1.7179,.4271;-1.5808,.6962,-.1515;-1.8074,.147,1.1163;-2.2997,.2262,-1.2555;1.49,-.0396,-.038;-3.5623,-1.2603,.1964;-2.8085,-.7988,1.2949;-3.2948,-.7289,-1.0825;2.7733,-.7287,-.349;4.7476,-1.0224,-1.5943;-1.189,.458,1.9494;-2.1162,.6332,-2.2437;-3.0089,-1.2072,2.2825;-3.8716,-1.0751,-1.936;-4.8949,-2.306,1.2803;-5.2284,-2.2776,-.315;5.2064,-.5525,-2.4631;4.5487,-2.0795,-1.7937;5.406,-.9374,-.7247;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.629153 0.000000 1.489294 5.979080 0.000000 1.490529 4.828405 2.551023 0.000000 4.415966 3.717647 5.076689 5.109493 0.000000 1.602781 3.759331 2.482759 2.585913 2.820306 0.000000 2.976771 1.685694 4.365682 3.265117 3.566777 2.391233 0.000000 5.968419 6.410033 6.540775 6.574816 8.422196 6.546124 5.632496 0.000000 4.918136 1.697324 6.055422 5.320909 2.332385 3.590066 2.562798 7.587673 0.000000 1.794134 4.564449 2.596883 2.626894 5.342971 2.754081 2.973737 4.180942 5.286382 0.000000 2.769617 4.153614 3.862023 2.990401 5.901531 3.572019 2.765064 3.683183 5.282293 1.400073 0.000000 2.768553 5.383855 2.954504 3.888389 5.847399 3.485890 3.949042 3.689212 5.968374 1.398775 2.423636 0.000000 2.557867 2.423080 3.736822 3.158253 2.448434 1.351804 1.312613 6.386724 2.362561 3.159736 3.498555 3.989319 0.000000 4.596496 5.565828 5.197721 5.234017 7.319669 5.250696 4.538483 1.375958 6.668496 2.806338 2.430377 2.431442 5.202964 0.000000 4.064303 4.741365 4.989608 4.362054 6.889223 4.767687 3.685355 2.415871 6.028920 2.415465 1.388799 2.795382 4.563968 1.409986 0.000000 4.064343 5.843736 4.326945 5.023606 6.836374 4.700332 4.636303 2.423090 6.631498 2.415643 2.795365 1.390066 4.945671 1.410478 2.427616 0.000000 3.936276 2.397927 4.929115 4.505559 1.340633 2.455712 2.335123 7.450231 1.295707 4.585591 4.888438 5.241107 1.489471 6.381245 5.819249 6.112234 0.000000 5.849096 4.373536 6.487429 6.481292 1.435998 4.254328 4.684512 9.515667 2.707286 6.714473 7.189098 7.165108 3.741678 8.504026 8.092727 8.063996 2.352651 0.000000 2.889335 3.808415 4.192842 2.609721 5.817806 3.616026 2.491848 4.561493 5.033030 2.150379 1.083160 3.399850 3.372604 3.414464 2.151917 3.877549 4.731906 7.070579 0.000000 2.909203 5.988526 2.582151 4.221970 5.781241 3.511823 4.547548 4.562402 6.303010 2.160584 3.409021 1.084384 4.280428 3.410373 3.879674 2.143057 5.417716 7.090421 4.298026 0.000000 4.922729 4.916978 5.954708 4.984439 7.540709 5.577011 4.127999 2.643758 6.391891 3.403981 2.153549 3.882717 5.194992 2.159010 1.087375 3.410861 6.370835 8.673371 2.489153 4.967010 0.000000 4.918996 6.700991 4.945059 5.984434 7.454591 5.472419 5.575247 2.661016 7.376439 3.401451 3.882145 2.151135 5.781096 2.162616 3.412522 1.086792 6.840565 8.626155 4.964205 2.468670 4.307891 0.000000 6.469220 6.722215 7.136346 6.875180 9.050482 7.132203 6.012481 1.008449 8.048364 4.695414 3.946796 4.424670 6.902283 2.011030 2.573914 3.260471 7.996518 10.143471 4.671328 5.364611 2.401870 3.592634 0.000000 6.483889 7.286979 6.855526 7.187053 9.032615 7.114560 6.447920 1.008336 8.366631 4.709090 4.430680 3.966229 7.086740 2.017969 3.261086 2.593561 8.150300 10.135732 5.378486 4.677443 3.580421 2.431980 1.630066 0.000000 6.272755 5.406599 6.690796 6.968376 2.018942 4.702745 5.545525 10.235923 3.769061 7.277982 7.905373 7.642426 4.467220 9.190467 8.855613 8.614359 3.228088 1.089082 7.835363 7.421185 9.510039 9.108309 10.914449 10.792382 0.000000 6.320515 4.317446 6.990915 7.060685 2.091060 4.730819 4.853133 9.285055 2.683427 6.926194 7.336576 7.246168 4.074223 8.391677 8.081311 7.990619 2.657763 1.093991 7.305540 7.209823 8.630951 8.481199 9.933931 9.890263 1.792346 0.000000 6.275029 4.347042 7.051010 6.676889 2.091323 4.737634 4.870184 10.035287 2.704867 7.198072 7.523174 7.811111 4.075865 9.021280 8.460238 8.710594 2.667531 1.093998 7.252035 7.833043 8.940159 9.357339 10.583119 10.726334 1.791615 1.783827 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5302556 0.2451461 0.1999026</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.236206" y3="1.717157" z3="-0.282887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.538237" y3="-1.311756" z3="2.025726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.57573" y3="2.545094" z3="-1.474249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.057709" y3="2.451192" z3="1.001704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.493092" y3="-0.44148" z3="-1.488608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.105485" y3="0.920078" z3="-0.686099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.418717" y3="-0.211899" z3="1.409338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.721451" y3="-2.221787" z3="0.185883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.517691" y3="-1.413071" z3="0.63957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.652496" y3="0.618118" z3="-0.109469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.953818" y3="0.032752" z3="1.12606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.371093" y3="0.241972" z3="-1.247671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.757049" y3="0.082977" z3="0.174441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.739409" y3="-1.257347" z3="0.08978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.000362" y3="-0.873486" z3="1.228551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.409195" y3="-0.677781" z3="-1.15229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.99864" y3="-0.629976" z3="-0.253715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.691917" y3="-1.168385" z3="-1.804445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.359081" y3="0.283514" z3="1.992619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.14452" y3="0.694314" z3="-2.208475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.253881" y3="-1.313323" z3="2.191086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.97891" y3="-0.953879" z3="-2.036927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.124364" y3="-2.391331" z3="1.096004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.413183" y3="-2.275882" z3="-0.547458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.932456" y3="-0.904478" z3="-2.832918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.526659" y3="-2.247352" z3="-1.717291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.510465" y3="-0.878955" z3="-1.137262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2362,1.7172,-.2829;2.5382,-1.3118,2.0257;-.5757,2.5451,-1.4742;-.0577,2.4512,1.0017;3.4931,-.4415,-1.4886;1.1055,.9201,-.6861;1.4187,-.2119,1.4093;-4.7215,-2.2218,.1859;3.5177,-1.4131,.6396;-1.6525,.6181,-.1095;-1.9538,.0328,1.1261;-2.3711,.242,-1.2477;1.757,.083,.1744;-3.7394,-1.2573,.0898;-3.0004,-.8735,1.2286;-3.4092,-.6778,-1.1523;2.9986,-.63,-.2537;4.6919,-1.1684,-1.8044;-1.3591,.2835,1.9926;-2.1445,.6943,-2.2085;-3.2539,-1.3133,2.1911;-3.9789,-.9539,-2.0369;-5.1244,-2.3913,1.096;-5.4132,-2.2759,-.5475;4.9325,-.9045,-2.8329;4.5267,-2.2474,-1.7173;5.5105,-.879,-1.1373;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.711851 0.000000 1.490000 6.068105 0.000000 1.490249 4.684798 2.531306 0.000000 4.474499 3.744285 5.047291 5.213195 0.000000 1.611846 3.793133 2.467456 2.558517 2.863308 0.000000 3.053466 1.686103 4.460258 3.072142 3.571250 2.402154 0.000000 5.987692 7.544286 6.531937 6.652277 8.570422 6.677189 6.575573 0.000000 4.974032 1.700300 6.073828 5.277040 2.339602 3.608285 2.537921 8.291159 0.000000 1.801066 5.083868 2.595243 2.671743 5.431561 2.833750 3.525345 4.191752 5.605142 0.000000 2.787928 4.774480 3.869444 3.075638 6.060546 3.664779 3.393243 3.691433 5.680184 1.399993 0.000000 2.768524 6.101697 2.928999 3.910510 5.908792 3.586332 4.650629 3.694506 6.401454 1.397630 2.419192 0.000000 2.617778 2.445974 3.771214 3.096152 2.460616 1.365945 1.313922 6.876266 2.356770 3.462943 3.831271 4.369123 0.000000 4.610746 6.569603 5.187832 5.304694 7.447551 5.368068 5.425906 1.379779 7.279561 2.812876 2.434453 2.430847 5.658151 0.000000 4.078779 5.612810 4.987049 4.445689 7.052271 4.872446 4.471984 2.422235 6.566815 2.414938 1.388173 2.787813 4.965775 1.410794 0.000000 4.069330 6.773009 4.303382 5.065828 6.914515 4.811737 5.485227 2.428309 7.192577 2.419260 2.795328 1.390215 5.387860 1.409850 2.423603 0.000000 3.996763 2.423354 4.934257 4.517847 1.343493 2.484685 2.331671 7.894740 1.296384 4.817843 5.183612 5.530124 1.494379 6.775905 6.184208 6.470709 0.000000 5.909982 4.396488 6.453453 6.598088 1.437123 4.298240 4.685841 9.678976 2.722479 6.805594 7.361819 7.223933 3.754377 8.641947 8.273885 8.142113 2.358354 0.000000 2.914465 4.211303 4.212785 2.715568 6.015658 3.695244 2.881287 4.565782 5.337794 2.148681 1.080518 3.394904 3.613344 3.414822 2.148546 3.875243 4.987005 7.289738 0.000000 2.897544 6.624272 2.534872 4.212677 5.795767 3.595988 5.158144 4.569154 6.679301 2.157248 3.404872 1.085861 4.612403 3.410956 3.873449 2.144195 5.659234 7.097165 4.293584 0.000000 4.940720 5.794478 5.957731 5.079539 7.734462 5.680699 4.863891 2.645734 6.947757 3.404035 2.153221 3.875990 5.579061 2.157396 1.088210 3.406787 6.748187 8.894997 2.485869 4.961594 0.000000 4.921273 7.688071 4.913354 6.016943 7.509596 5.584579 6.446833 2.664553 7.973301 3.405653 3.883159 2.153616 6.234296 2.161559 3.409893 1.087836 7.209089 8.676595 4.963052 2.472034 4.304760 0.000000 6.532619 7.793929 7.187807 7.009274 9.205579 7.276836 6.903623 1.009655 8.709216 4.750139 3.991171 4.472985 7.370571 2.053414 2.613964 3.306492 8.420648 10.308617 4.704899 5.414818 2.420746 3.632298 0.000000 6.543352 8.412841 6.892148 7.309325 9.141801 7.261295 7.400266 1.009558 9.050635 4.765484 4.483041 4.010511 7.582716 2.060342 3.307965 2.633575 8.576367 10.243028 5.425702 4.718601 3.617835 2.454251 1.672636 0.000000 6.331722 5.431812 6.639702 7.132083 2.023192 4.752215 5.551825 10.200314 3.783966 7.286773 7.998292 7.561031 4.483579 9.157943 8.912132 8.512288 3.235318 1.088697 8.017517 7.282147 9.613734 8.946983 10.898935 10.683460 0.000000 6.360796 4.340430 7.004354 7.105328 2.093258 4.774977 4.855737 9.441943 2.696078 6.998426 7.435059 7.348215 4.084094 8.519008 8.198874 8.109288 2.663232 1.095023 7.403422 7.307482 8.756976 8.609295 10.053736 10.008486 1.792373 0.000000 6.363488 4.361874 6.991383 6.831517 2.093949 4.779531 4.865443 10.404135 2.722785 7.389560 7.852984 7.961634 4.090722 9.338574 8.833531 8.921941 2.674305 1.094954 7.637942 7.888059 9.385112 9.532222 10.971524 11.028389 1.791646 1.782362 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5377542 0.2106070 0.1889040</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.214331" y3="1.738792" z3="-0.291204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.444348" y3="-1.429521" z3="1.971556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.534239" y3="2.590172" z3="-1.466305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.075208" y3="2.459591" z3="1.003256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.456894" y3="-0.415632" z3="-1.474142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.104389" y3="0.902633" z3="-0.71176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.33127" y3="-0.300988" z3="1.381979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.732969" y3="-2.151159" z3="0.22132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.453129" y3="-1.472903" z3="0.610542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.600787" y3="0.611339" z3="-0.118583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.940454" y3="0.080201" z3="1.13076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.311375" y3="0.205688" z3="-1.254361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.698695" y3="0.043232" z3="0.156687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.716787" y3="-1.237687" z3="0.111317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.988394" y3="-0.824396" z3="1.248412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.357678" y3="-0.700904" z3="-1.145353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.937781" y3="-0.654534" z3="-0.258584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.660963" y3="-1.125966" z3="-1.798241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.375645" y3="0.377576" z3="2.005169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.058091" y3="0.621164" z3="-2.224298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.254453" y3="-1.225159" z3="2.223087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.912746" y3="-1.000296" z3="-2.030485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.068348" y3="-2.434896" z3="1.127295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.331474" y3="-2.349379" z3="-0.563669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.929017" y3="-0.812125" z3="-2.80665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.493535" y3="-2.206842" z3="-1.769567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.461956" y3="-0.873003" z3="-1.097177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2143,1.7388,-.2912;2.4443,-1.4295,1.9716;-.5342,2.5902,-1.4663;-.0752,2.4596,1.0033;3.4569,-.4156,-1.4741;1.1044,.9026,-.7118;1.3313,-.301,1.382;-4.733,-2.1512,.2213;3.4531,-1.4729,.6105;-1.6008,.6113,-.1186;-1.9405,.0802,1.1308;-2.3114,.2057,-1.2544;1.6987,.0432,.1567;-3.7168,-1.2377,.1113;-2.9884,-.8244,1.2484;-3.3577,-.7009,-1.1454;2.9378,-.6545,-.2586;4.661,-1.126,-1.7982;-1.3756,.3776,2.0052;-2.0581,.6212,-2.2243;-3.2545,-1.2252,2.2231;-3.9127,-1.0003,-2.0305;-5.0683,-2.4349,1.1273;-5.3315,-2.3494,-.5637;4.929,-.8121,-2.8066;4.4935,-2.2068,-1.7696;5.462,-.873,-1.0972;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.714538 0.000000 1.485951 6.070322 0.000000 1.488131 4.734021 2.515253 0.000000 4.418007 3.731763 4.996405 5.184607 0.000000 1.617113 3.799292 2.470269 2.599394 2.802379 0.000000 3.057634 1.691192 4.466727 3.121283 3.562141 2.425680 0.000000 5.984354 7.422801 6.554207 6.600393 8.541692 6.653648 6.445561 0.000000 4.957660 1.694662 6.059784 5.297914 2.337465 3.592803 2.543774 8.223365 0.000000 1.795329 4.989680 2.621003 2.646120 5.335948 2.784724 3.417745 4.190167 5.515229 0.000000 2.784314 4.713034 3.875840 3.026036 6.013545 3.652717 3.303421 3.688386 5.636798 1.399407 0.000000 2.770501 5.974727 2.981425 3.895813 5.805797 3.528115 4.525028 3.687341 6.286894 1.399814 2.417050 0.000000 2.595227 2.453314 3.755929 3.114836 2.441602 1.358665 1.324700 6.796016 2.362771 3.359330 3.767438 4.254188 0.000000 4.613962 6.438701 5.222069 5.265598 7.392642 5.338742 5.289127 1.370824 7.191122 2.819434 2.435457 2.433842 5.565093 0.000000 4.078698 5.513964 5.005181 4.396740 7.008646 4.855489 4.353308 2.420488 6.505433 2.419807 1.389358 2.789857 4.890138 1.412215 0.000000 4.069683 6.626425 4.348103 5.037843 6.828460 4.761237 5.341682 2.421252 7.075750 2.421344 2.792730 1.388719 5.274083 1.412910 2.425229 0.000000 3.957889 2.411972 4.903227 4.513105 1.343180 2.447747 2.323213 7.830109 1.300266 4.713877 5.125162 5.411580 1.481439 6.690304 6.117144 6.357776 0.000000 5.852051 4.383709 6.396092 6.567795 1.435060 4.236139 4.677739 9.663106 2.716885 6.711855 7.322062 7.119172 3.736817 8.593346 8.239278 8.056398 2.358421 0.000000 2.911166 4.226001 4.201747 2.651368 6.007347 3.715906 2.859407 4.565988 5.355961 2.148408 1.082604 3.395537 3.602810 3.417118 2.149041 3.875224 4.979506 7.291585 0.000000 2.895755 6.487100 2.602627 4.210552 5.661514 3.516856 5.034220 4.563091 6.541787 2.154822 3.400426 1.085150 4.485146 3.414923 3.874897 2.144974 5.518168 6.955551 4.291091 0.000000 4.934471 5.708009 5.963885 5.017267 7.704999 5.669244 4.752937 2.655289 6.903139 3.404520 2.150288 3.876773 5.514753 2.161825 1.086918 3.410556 6.695377 8.878893 2.479146 4.961797 0.000000 4.919957 7.524175 4.962264 5.991753 7.413700 5.525560 6.295525 2.658548 7.839291 3.405568 3.879546 2.149687 6.112360 2.163809 3.411236 1.086828 7.084413 8.577775 4.962047 2.471122 4.310080 0.000000 6.556927 7.626543 7.248187 6.993056 9.139182 7.254234 6.750817 1.006865 8.591160 4.780768 4.013658 4.499541 7.271593 2.071772 2.633361 3.331373 8.317960 10.243611 4.724057 5.443742 2.440172 3.655827 0.000000 6.555344 8.230244 6.944593 7.294504 9.044543 7.212340 7.236961 1.006830 8.905966 4.783511 4.502551 4.015772 7.461017 2.073326 3.331551 2.636607 8.446666 10.142471 5.448283 4.721955 3.652930 2.446296 1.713449 0.000000 6.268069 5.420887 6.574141 7.089555 2.024829 4.685802 5.545238 10.213501 3.780486 7.203492 7.968003 7.474546 4.466316 9.134854 8.895453 8.452313 3.237668 1.089604 8.019836 7.156335 9.614470 8.877759 10.865386 10.614697 0.000000 6.318038 4.335828 6.955705 7.094897 2.090535 4.719545 4.854323 9.439021 2.699266 6.914380 7.418806 7.238270 4.072397 8.478584 8.185269 8.018668 2.667040 1.094142 7.441447 7.150399 8.771335 8.496434 9.993670 9.899764 1.791764 0.000000 6.300104 4.339677 6.934277 6.795453 2.090828 4.721209 4.851390 10.358987 2.703992 7.283080 7.788965 7.849392 4.071092 9.265137 8.769981 8.821444 2.668787 1.094107 7.611918 7.749454 9.334021 9.421905 10.875435 10.906991 1.791655 1.780189 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5354589 0.2163392 0.1915711</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.220115" y3="1.802644" z3="-0.317777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.112965" y3="-1.670245" z3="1.752758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.601729" y3="2.629013" z3="-1.497181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.077694" y3="2.505565" z3="0.98736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.50597" y3="-0.348776" z3="-1.439656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.091576" y3="0.971045" z3="-0.742903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.085584" y3="-0.461828" z3="1.182269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.586211" y3="-2.227931" z3="0.28954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.257753" y3="-1.619496" z3="0.504019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.595806" y3="0.664974" z3="-0.129147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.900976" y3="0.148102" z3="1.134586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.279247" y3="0.199202" z3="-1.257163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.607667" y3="0.015196" z3="0.073307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.630089" y3="-1.251133" z3="0.152798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.921293" y3="-0.781473" z3="1.278864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.292691" y3="-0.740016" z3="-1.120159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.865703" y3="-0.691294" z3="-0.309655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.707059" y3="-1.079885" z3="-1.720867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.332864" y3="0.478113" z3="1.99512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.044134" y3="0.591759" z3="-2.241373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.176356" y3="-1.16767" z3="2.263389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.83585" y3="-1.088095" z3="-1.995504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-4.999402" y3="-2.359856" z3="1.199728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.261222" y3="-2.344652" z3="-0.44999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="5.075957" y3="-0.674407" z3="-2.661474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.497439" y3="-2.149665" z3="-1.822598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.447007" y3="-0.934192" z3="-0.927294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2201,1.8026,-.3178;2.113,-1.6702,1.7528;-.6017,2.629,-1.4972;-.0777,2.5056,.9874;3.506,-.3488,-1.4397;1.0916,.971,-.7429;1.0856,-.4618,1.1823;-4.5862,-2.2279,.2895;3.2578,-1.6195,.504;-1.5958,.665,-.1291;-1.901,.1481,1.1346;-2.2792,.1992,-1.2572;1.6077,.0152,.0733;-3.6301,-1.2511,.1528;-2.9213,-.7815,1.2789;-3.2927,-.74,-1.1202;2.8657,-.6913,-.3097;4.7071,-1.0799,-1.7209;-1.3329,.4781,1.9951;-2.0441,.5918,-2.2414;-3.1764,-1.1677,2.2634;-3.8359,-1.0881,-1.9955;-4.9994,-2.3599,1.1997;-5.2612,-2.3447,-.45;5.076,-.6744,-2.6615;4.4974,-2.1497,-1.8226;5.447,-.9342,-.9273;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.668119 0.000000 1.489802 6.034508 0.000000 1.489216 4.777259 2.542203 0.000000 4.446452 3.725352 5.073828 5.184623 0.000000 1.610224 3.774648 2.486981 2.591477 2.838432 0.000000 3.013771 1.685598 4.424904 3.193215 3.570090 2.399885 0.000000 5.973036 6.879751 6.531337 6.574165 8.485560 6.598231 6.007107 0.000000 4.947924 1.694834 6.078670 5.326814 2.335426 3.599728 2.553143 7.870448 0.000000 1.795105 4.769675 2.591748 2.634203 5.364070 2.773518 3.190509 4.181712 5.401550 0.000000 2.769866 4.449747 3.843066 2.983901 6.009050 3.627336 3.048578 3.683764 5.489490 1.399037 0.000000 2.773715 5.643224 2.962373 3.899234 5.813976 3.496091 4.208310 3.688543 6.088332 1.398734 2.422017 0.000000 2.586253 2.432404 3.765621 3.142908 2.454606 1.358748 1.315264 6.591092 2.362311 3.274972 3.668045 4.112433 0.000000 4.601621 5.976471 5.191236 5.237250 7.367055 5.294760 4.890847 1.373681 6.906621 2.808784 2.431378 2.432332 5.389249 0.000000 4.064884 5.134029 4.971741 4.356104 6.991945 4.823067 4.020767 2.417220 6.283572 2.414874 1.387794 2.793811 4.753896 1.411027 0.000000 4.068127 6.191938 4.328253 5.031067 6.817400 4.721425 4.954579 2.423703 6.805862 2.415682 2.794548 1.388513 5.099825 1.412622 2.427955 0.000000 3.967627 2.403852 4.945477 4.534946 1.343192 2.469535 2.333949 7.632254 1.295117 4.666595 5.050905 5.306718 1.492797 6.536253 6.001737 6.211691 0.000000 5.878323 4.375376 6.479907 6.563825 1.433950 4.270181 4.682444 9.577297 2.709573 6.730841 7.302581 7.117552 3.744929 8.546812 8.202389 8.029468 2.352257 0.000000 2.888267 4.067914 4.166185 2.588743 5.991306 3.690212 2.719026 4.562449 5.262804 2.148620 1.082672 3.398644 3.543216 3.414921 2.150044 3.876819 4.930260 7.260619 0.000000 2.914363 6.192836 2.604757 4.237246 5.686037 3.495990 4.756733 4.562711 6.366854 2.160523 3.407995 1.085380 4.361860 3.412267 3.879078 2.142344 5.429941 6.974520 4.297290 0.000000 4.921844 5.337626 5.931727 4.972184 7.683529 5.641555 4.453220 2.647247 6.685603 3.403079 2.152219 3.881679 5.392820 2.160424 1.087886 3.412451 6.584373 8.833473 2.485767 4.966931 0.000000 4.923888 7.055265 4.952247 5.994631 7.399857 5.485307 5.891601 2.661521 7.539841 3.402107 3.881930 2.150650 5.926981 2.164283 3.413490 1.087386 6.921731 8.547327 4.964174 2.468321 4.310386 0.000000 6.516963 7.167089 7.176465 6.923917 9.129739 7.208934 6.374156 1.008252 8.319419 4.743413 3.986770 4.470384 7.110770 2.049474 2.610764 3.304334 8.180599 10.216828 4.704276 5.411730 2.424082 3.630528 0.000000 6.529189 7.725644 6.895276 7.242896 9.045807 7.172008 6.818449 1.008053 8.602844 4.753532 4.473920 4.001862 7.281783 2.054199 3.302686 2.626614 8.294589 10.128248 5.420200 4.709694 3.618616 2.449333 1.670435 0.000000 6.298974 5.408924 6.671153 7.070101 2.015870 4.718445 5.544604 10.221517 3.770863 7.260788 7.985248 7.538853 4.470304 9.167769 8.915926 8.509655 3.227470 1.088687 8.005321 7.243987 9.622799 8.946226 10.920736 10.702227 0.000000 6.335657 4.324203 6.995940 7.106256 2.091137 4.743889 4.849616 9.326304 2.689061 6.922255 7.413797 7.194467 4.078218 8.412269 8.156507 7.947745 2.660528 1.094861 7.447995 7.105136 8.749099 8.402413 9.968381 9.856650 1.792982 0.000000 6.322820 4.340540 7.043324 6.783815 2.091136 4.757490 4.867792 10.189206 2.703911 7.266058 7.708149 7.815906 4.079592 9.146624 8.655571 8.743983 2.665260 1.094764 7.516766 7.757095 9.197683 9.345384 10.755659 10.811263 1.792358 1.783431 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5292844 0.2303455 0.1960621</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.214501" y3="1.734453" z3="-0.278975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.469615" y3="-1.457922" z3="1.957789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.533935" y3="2.599301" z3="-1.445884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.081543" y3="2.438618" z3="1.023948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.466992" y3="-0.406024" z3="-1.477963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.090506" y3="0.879611" z3="-0.701967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.33417" y3="-0.351199" z3="1.375508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.722175" y3="-2.170947" z3="0.223036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.472942" y3="-1.482673" z3="0.596741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.609864" y3="0.613566" z3="-0.119576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.964552" y3="0.101393" z3="1.133977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.30056" y3="0.184386" z3="-1.258108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.706999" y3="0.02979" z3="0.162881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.719138" y3="-1.242963" z3="0.112808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.009559" y3="-0.805872" z3="1.252925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.343657" y3="-0.725463" z3="-1.147769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.953833" y3="-0.658116" z3="-0.261984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.672674" y3="-1.108156" z3="-1.809477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.415479" y3="0.420169" z3="2.010991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.037815" y3="0.583896" z3="-2.232534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.289173" y3="-1.190966" z3="2.230419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.884445" y3="-1.043197" z3="-2.035492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.113852" y3="-2.371472" z3="1.129073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.351524" y3="-2.320655" z3="-0.548916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.937576" y3="-0.786157" z3="-2.815978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.511209" y3="-2.190461" z3="-1.786959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.474258" y3="-0.857939" z3="-1.107517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2145,1.7345,-.279;2.4696,-1.4579,1.9578;-.5339,2.5993,-1.4459;-.0815,2.4386,1.0239;3.467,-.406,-1.478;1.0905,.8796,-.702;1.3342,-.3512,1.3755;-4.7222,-2.1709,.223;3.4729,-1.4827,.5967;-1.6099,.6136,-.1196;-1.9646,.1014,1.134;-2.3006,.1844,-1.2581;1.707,.0298,.1629;-3.7191,-1.243,.1128;-3.0096,-.8059,1.2529;-3.3437,-.7255,-1.1478;2.9538,-.6581,-.262;4.6727,-1.1082,-1.8095;-1.4155,.4202,2.011;-2.0378,.5839,-2.2325;-3.2892,-1.191,2.2304;-3.8844,-1.0432,-2.0355;-5.1139,-2.3715,1.1291;-5.3515,-2.3207,-.5489;4.9376,-.7862,-2.816;4.5112,-2.1905,-1.787;5.4743,-.8579,-1.1075;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.732742 0.000000 1.487171 6.088297 0.000000 1.486988 4.750104 2.516058 0.000000 4.424094 3.729027 5.004041 5.190727 0.000000 1.616392 3.800040 2.479830 2.604416 2.811176 0.000000 3.079877 1.689118 4.489490 3.148161 3.562897 2.426967 0.000000 5.985256 7.432335 6.563681 6.589766 8.548147 6.629389 6.427984 0.000000 4.971319 1.691073 6.073705 5.309745 2.337436 3.597642 2.541861 8.232455 0.000000 1.796895 5.024804 2.619133 2.640876 5.353433 2.775240 3.439969 4.190153 5.544569 0.000000 2.779568 4.771998 3.865475 3.003407 6.048254 3.648246 3.338374 3.687523 5.688957 1.399829 0.000000 2.777238 5.982787 2.998005 3.900433 5.801860 3.505990 4.520404 3.688577 6.289108 1.399111 2.416994 0.000000 2.606392 2.452868 3.769921 3.121341 2.445379 1.360229 1.324620 6.795671 2.365234 3.379668 3.798479 4.254838 0.000000 4.615299 6.461488 5.228579 5.255123 7.407530 5.319950 5.284465 1.370907 7.212328 2.819529 2.434882 2.434975 5.573632 0.000000 4.075821 5.562675 5.000749 4.376349 7.040124 4.844894 4.369180 2.420155 6.550684 2.420271 1.388999 2.790802 4.912479 1.412238 0.000000 4.074016 6.631373 4.363194 5.036780 6.826127 4.736751 5.328139 2.422569 7.076913 2.419963 2.791413 1.388543 5.272318 1.413452 2.425163 0.000000 3.970267 2.408640 4.917002 4.522929 1.343685 2.455642 2.323551 7.838686 1.298760 4.739703 5.168760 5.413938 1.486042 6.709029 6.154578 6.359838 0.000000 5.857247 4.378139 6.402048 6.573468 1.434071 4.243786 4.675759 9.670771 2.714683 6.729812 7.360686 7.113415 3.739030 8.610219 8.275650 8.052694 2.356201 0.000000 2.900626 4.315555 4.180397 2.613002 6.057551 3.721719 2.925648 4.565622 5.433007 2.148140 1.082707 3.394992 3.649353 3.417010 2.149171 3.874030 5.041826 7.348290 0.000000 2.909407 6.484192 2.634830 4.227490 5.643777 3.495208 5.026197 4.563417 6.530233 2.156064 3.401702 1.085426 4.479808 3.415390 3.876102 2.143912 5.508377 6.933447 4.292041 0.000000 4.930390 5.771415 5.955893 4.991828 7.746871 5.662841 4.776126 2.653948 6.962773 3.405715 2.151046 3.877986 5.543167 2.161446 1.087187 3.410545 6.743229 8.928529 2.480854 4.963263 0.000000 4.926375 7.516140 4.984108 5.995437 7.400030 5.497783 6.272776 2.659805 7.826425 3.404308 3.878351 2.149413 6.103146 2.163892 3.411075 1.086949 7.075003 8.560349 4.960973 2.469068 4.309777 0.000000 6.545598 7.683119 7.232885 6.962195 9.180987 7.239911 6.761599 1.007236 8.649068 4.769435 4.004145 4.488391 7.295451 2.061929 2.625736 3.320684 8.364101 10.295977 4.716885 5.431078 2.436393 3.645577 0.000000 6.550250 8.258214 6.944039 7.273052 9.071669 7.194782 7.230537 1.007176 8.937894 4.774307 4.491105 4.010807 7.473553 2.064941 3.320542 2.633400 8.474983 10.175644 5.436699 4.717166 3.640630 2.448292 1.695499 0.000000 6.271663 5.415805 6.578444 7.094770 2.024204 4.695079 5.544572 10.220765 3.778483 7.217948 8.001829 7.467231 4.469452 9.150146 8.928232 8.447806 3.236436 1.089450 8.069459 7.132569 9.659679 8.860208 10.913655 10.647058 0.000000 6.325449 4.327569 6.965029 7.100911 2.090474 4.722685 4.845375 9.449647 2.694622 6.936156 7.464579 7.233241 4.073694 8.499734 8.229212 8.015841 2.664404 1.094515 7.507692 7.126381 8.830871 8.477321 10.058718 9.940986 1.792411 0.000000 6.306263 4.334047 6.940129 6.802746 2.090592 4.732951 4.854125 10.366369 2.701861 7.302475 7.828187 7.845822 4.073600 9.282024 8.806222 8.819002 2.665970 1.094483 7.669885 7.731481 9.383520 9.406422 10.927085 10.938425 1.792210 1.778966 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5356477 0.2153599 0.1908322</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.206215" y3="1.710416" z3="-0.283051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.520493" y3="-1.408234" z3="1.983665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.504865" y3="2.577362" z3="-1.451722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.072544" y3="2.413598" z3="1.019442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.448236" y3="-0.418831" z3="-1.477863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.081088" y3="0.835893" z3="-0.707612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.357528" y3="-0.331157" z3="1.401941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.729815" y3="-2.177597" z3="0.212841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.511967" y3="-1.446612" z3="0.617286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.610434" y3="0.601194" z3="-0.123781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.957927" y3="0.07544" z3="1.127491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.311744" y3="0.18638" z3="-1.261235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.707207" y3="0.019871" z3="0.17284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.727986" y3="-1.247359" z3="0.105299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.007396" y3="-0.828331" z3="1.244656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.360489" y3="-0.718836" z3="-1.151688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.957556" y3="-0.653565" z3="-0.25092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.664728" y3="-1.101726" z3="-1.810037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.399677" y3="0.379317" z3="2.004229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.054323" y3="0.593691" z3="-2.233128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.280638" y3="-1.223443" z3="2.219421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.908621" y3="-1.023781" z3="-2.038767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.136162" y3="-2.333157" z3="1.120809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.386927" y3="-2.264987" z3="-0.544984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.908417" y3="-0.798915" z3="-2.828222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.52775" y3="-2.185814" z3="-1.759139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.469794" y3="-0.815814" z3="-1.126773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2062,1.7104,-.2831;2.5205,-1.4082,1.9837;-.5049,2.5774,-1.4517;-.0725,2.4136,1.0194;3.4482,-.4188,-1.4779;1.0811,.8359,-.7076;1.3575,-.3312,1.4019;-4.7298,-2.1776,.2128;3.512,-1.4466,.6173;-1.6104,.6012,-.1238;-1.9579,.0754,1.1275;-2.3117,.1864,-1.2612;1.7072,.0199,.1728;-3.728,-1.2474,.1053;-3.0074,-.8283,1.2447;-3.3605,-.7188,-1.1517;2.9576,-.6536,-.2509;4.6647,-1.1017,-1.81;-1.3997,.3793,2.0042;-2.0543,.5937,-2.2331;-3.2806,-1.2234,2.2194;-3.9086,-1.0238,-2.0388;-5.1362,-2.3332,1.1208;-5.3869,-2.265,-.545;4.9084,-.7989,-2.8282;4.5278,-2.1858,-1.7591;5.4698,-.8158,-1.1268;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.722172 0.000000 1.485456 6.069567 0.000000 1.486210 4.718046 2.514035 0.000000 4.395029 3.717768 4.960329 5.162855 0.000000 1.613131 3.788267 2.470153 2.608205 2.787653 0.000000 3.074493 1.688486 4.480109 3.118507 3.559778 2.426652 0.000000 5.985442 7.502980 6.574999 6.589375 8.534182 6.610216 6.471402 0.000000 4.960072 1.688634 6.050463 5.283149 2.334533 3.588086 2.549810 8.284015 0.000000 1.796544 5.054076 2.625062 2.637588 5.335179 2.764097 3.464953 4.191126 5.566120 0.000000 2.780516 4.794848 3.875995 3.005549 6.021525 3.630634 3.351549 3.687293 5.700587 1.401017 0.000000 2.777190 6.035120 3.002981 3.895639 5.795738 3.498524 4.563322 3.688951 6.333334 1.399181 2.417334 0.000000 2.593639 2.445404 3.751429 3.100673 2.438947 1.353926 1.325211 6.801891 2.367544 3.381222 3.787829 4.270393 0.000000 4.615422 6.526685 5.238446 5.253619 7.395338 5.303580 5.327584 1.371339 7.260768 2.820222 2.434703 2.434905 5.581375 0.000000 4.077467 5.607136 5.013168 4.378833 7.018189 4.826664 4.395961 2.419068 6.578598 2.422325 1.389933 2.791605 4.908738 1.411725 0.000000 4.074953 6.700123 4.371445 5.033540 6.823132 4.726732 5.378754 2.421772 7.133694 2.421108 2.791542 1.389706 5.289764 1.412235 2.424691 0.000000 3.949543 2.398733 4.885609 4.494754 1.342109 2.438891 2.322926 7.850696 1.300030 4.738894 5.156883 5.430632 1.482047 6.721306 6.152068 6.382267 0.000000 5.828028 4.368508 6.355216 6.542568 1.434063 4.220448 4.674201 9.669901 2.709188 6.717221 7.339914 7.115586 3.733191 8.609725 8.262407 8.061274 2.355022 0.000000 2.903071 4.308538 4.192336 2.620951 6.021982 3.703612 2.910276 4.564724 5.420506 2.149900 1.082891 3.395930 3.624350 3.416581 2.149447 3.874343 5.013784 7.315677 0.000000 2.909533 6.535900 2.635597 4.221223 5.645687 3.495235 5.070483 4.563010 6.578092 2.155560 3.401711 1.084778 4.501895 3.414506 3.876270 2.144367 5.532064 6.942557 4.292984 0.000000 4.931731 5.808859 5.968947 4.995987 7.719783 5.642078 4.793435 2.652714 6.982558 3.407268 2.151505 3.878315 5.532894 2.161066 1.086712 3.409601 6.733677 8.909556 2.480556 4.962965 0.000000 4.926072 7.593501 4.989831 5.990301 7.402967 5.488857 6.328548 2.659961 7.892942 3.404318 3.877974 2.149200 6.125189 2.163247 3.410465 1.086439 7.104776 8.576754 4.960776 2.468281 4.308874 0.000000 6.528834 7.760436 7.223574 6.941339 9.171130 7.213889 6.801106 1.006837 8.708021 4.752912 3.987802 4.472084 7.298430 2.047725 2.609882 3.305040 8.379197 10.303578 4.700985 5.414154 2.425157 3.633764 0.000000 6.535458 8.345979 6.935781 7.251155 9.074065 7.174756 7.281338 1.006842 9.011711 4.759654 4.475803 3.997370 7.487495 2.051955 3.305898 2.620138 8.503738 10.197515 5.421161 4.704054 3.628113 2.440773 1.685940 0.000000 6.239719 5.406265 6.526685 7.066450 2.024860 4.670977 5.542733 10.200213 3.773740 7.195118 7.972379 7.453655 4.463690 9.132037 8.902206 8.437534 3.235656 1.089853 8.033235 7.125534 9.629098 8.855166 10.901482 10.646908 0.000000 6.306336 4.317672 6.936106 7.073740 2.089664 4.702755 4.845873 9.465267 2.688053 6.936794 7.450497 7.256300 4.068545 8.515515 8.224595 8.046449 2.662333 1.093893 7.475107 7.160587 8.816236 8.520614 10.084989 9.989057 1.792020 0.000000 6.269832 4.327143 6.878647 6.764085 2.089870 4.707927 4.851806 10.376948 2.696801 7.289962 7.813263 7.846962 4.067485 9.289962 8.802646 8.830851 2.665480 1.093949 7.643373 7.734537 9.377272 9.424948 10.947158 10.968454 1.791747 1.778829 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5404698 0.2141014 0.1907703</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.210017" y3="1.719186" z3="-0.269935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.456946" y3="-1.458944" z3="1.94575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.523406" y3="2.605854" z3="-1.420462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.046125" y3="2.401024" z3="1.041586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.462484" y3="-0.404706" z3="-1.487356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.076457" y3="0.858178" z3="-0.722758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.322503" y3="-0.35231" z3="1.361156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.710949" y3="-2.196385" z3="0.223592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.47135" y3="-1.473682" z3="0.592214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.612963" y3="0.608017" z3="-0.113317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.976026" y3="0.103746" z3="1.140213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.285128" y3="0.158258" z3="-1.255333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.690571" y3="0.011704" z3="0.141827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.717805" y3="-1.254272" z3="0.116012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.021691" y3="-0.804006" z3="1.25843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.328359" y3="-0.752184" z3="-1.145971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.944944" y3="-0.660424" z3="-0.27456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.681266" y3="-1.088174" z3="-1.811419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.426449" y3="0.42237" z3="2.016753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.012756" y3="0.543463" z3="-2.232859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.30763" y3="-1.182491" z3="2.236431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.856641" y3="-1.083666" z3="-2.036015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.156869" y3="-2.288072" z3="1.122421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.373079" y3="-2.257014" z3="-0.533359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.945631" y3="-0.764467" z3="-2.817706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.537115" y3="-2.172674" z3="-1.787319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.475626" y3="-0.82333" z3="-1.107016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.21,1.7192,-.2699;2.4569,-1.4589,1.9458;-.5234,2.6059,-1.4205;-.0461,2.401,1.0416;3.4625,-.4047,-1.4874;1.0765,.8582,-.7228;1.3225,-.3523,1.3612;-4.7109,-2.1964,.2236;3.4714,-1.4737,.5922;-1.613,.608,-.1133;-1.976,.1037,1.1402;-2.2851,.1583,-1.2553;1.6906,.0117,.1418;-3.7178,-1.2543,.116;-3.0217,-.804,1.2584;-3.3284,-.7522,-1.146;2.9449,-.6604,-.2746;4.6813,-1.0882,-1.8114;-1.4264,.4224,2.0168;-2.0128,.5435,-2.2329;-3.3076,-1.1825,2.2364;-3.8566,-1.0837,-2.036;-5.1569,-2.2881,1.1224;-5.3731,-2.257,-.5334;4.9456,-.7645,-2.8177;4.5371,-2.1727,-1.7873;5.4756,-.8233,-1.107;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.703452 0.000000 1.485970 6.061062 0.000000 1.487230 4.688521 2.516235 0.000000 4.413648 3.729443 4.995524 5.155386 0.000000 1.612885 3.794172 2.469965 2.598744 2.805817 0.000000 3.049618 1.689186 4.460439 3.091297 3.563184 2.422501 0.000000 5.986122 7.408668 6.580268 6.600445 8.540636 6.612110 6.410711 0.000000 4.948754 1.691536 6.054052 5.252419 2.338247 3.591967 2.542889 8.222420 0.000000 1.796520 5.007619 2.624332 2.646442 5.354788 2.768931 3.422464 4.192337 5.539087 0.000000 2.777940 4.768871 3.863639 3.001955 6.061355 3.654788 3.337229 3.689254 5.697585 1.399085 0.000000 2.777335 5.945548 3.020208 3.913946 5.779776 3.474734 4.485721 3.690009 6.262084 1.399389 2.416020 0.000000 2.587910 2.450362 3.751274 3.087803 2.442808 1.356894 1.324666 6.772134 2.362285 3.366605 3.801207 4.216600 0.000000 4.614649 6.443399 5.240756 5.262995 7.406018 5.305745 5.269595 1.373129 7.208249 2.819765 2.434542 2.434829 5.554628 0.000000 4.075280 5.560289 5.004502 4.378725 7.052894 4.845903 4.368822 2.421405 6.561394 2.420746 1.389749 2.790605 4.910967 1.411536 0.000000 4.074207 6.597576 4.384008 5.049870 6.808291 4.709010 5.298689 2.423422 7.055344 2.420559 2.790709 1.388955 5.237519 1.412927 2.424433 0.000000 3.951752 2.409472 4.900114 4.477856 1.343173 2.449138 2.324396 7.824323 1.299918 4.733864 5.177015 5.383847 1.482763 6.700555 6.162095 6.334202 0.000000 5.846545 4.381939 6.394318 6.531643 1.434425 4.238881 4.678462 9.673836 2.718448 6.736315 7.379182 7.098836 3.737534 8.618989 8.297003 8.044240 2.357905 0.000000 2.896615 4.315685 4.171036 2.602176 6.071614 3.736226 2.930303 4.567411 5.441760 2.146264 1.082534 3.393174 3.660574 3.416762 2.150314 3.872940 5.052884 7.364837 0.000000 2.912947 6.438062 2.670507 4.247371 5.606518 3.452924 4.984305 4.563021 6.490402 2.157883 3.401810 1.085415 4.431313 3.414123 3.875915 2.142624 5.464711 6.902882 4.291575 0.000000 4.929179 5.778517 5.956201 4.990656 7.765693 5.669333 4.784709 2.654959 6.981605 3.405749 2.151573 3.877568 5.549367 2.160920 1.086967 3.409727 6.758129 8.956363 2.482474 4.962879 0.000000 4.926752 7.473732 5.010182 6.011217 7.370997 5.461763 6.236921 2.659663 7.794815 3.404798 3.877509 2.149766 6.059240 2.163238 3.410090 1.086803 7.038709 8.540861 4.959728 2.467024 4.308709 0.000000 6.516757 7.702955 7.203177 6.936416 9.200612 7.222045 6.766568 1.007544 8.682771 4.740638 3.979808 4.459276 7.289580 2.037770 2.603831 3.293631 8.380942 10.336153 4.697059 5.400087 2.425493 3.621726 0.000000 6.522022 8.251799 6.924866 7.249428 9.077903 7.164971 7.214423 1.007505 8.950109 4.745873 4.462510 3.986255 7.449705 2.041348 3.294050 2.611645 8.473818 10.202425 5.409072 4.692839 3.618344 2.436043 1.670125 0.000000 6.264214 5.419075 6.574323 7.059186 2.024595 4.689595 5.546153 10.224941 3.782069 7.225829 8.020490 7.454952 4.467292 9.159790 8.949563 8.441195 3.237463 1.089629 8.086037 7.104357 9.686866 8.842677 10.950182 10.673412 0.000000 6.323313 4.332704 6.969777 7.065940 2.090579 4.721812 4.853900 9.464196 2.699375 6.953991 7.494900 7.229056 4.073810 8.521141 8.263497 8.018404 2.666524 1.094304 7.534541 7.104697 8.871925 8.467758 10.121919 9.989568 1.792102 0.000000 6.284236 4.340025 6.917075 6.745567 2.091087 4.725231 4.854087 10.364464 2.706928 7.299609 7.838151 7.823990 4.072288 9.284433 8.820437 8.804358 2.669058 1.094227 7.677782 7.694901 9.404957 9.382005 10.962017 10.958053 1.791876 1.778860 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5387270 0.2159119 0.1916572</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.208161" y3="1.706181" z3="-0.262413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.513754" y3="-1.448257" z3="1.956303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.517696" y3="2.574992" z3="-1.426292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.069239" y3="2.404719" z3="1.043052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.456761" y3="-0.400445" z3="-1.485702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.087406" y3="0.849045" z3="-0.697279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.353644" y3="-0.360055" z3="1.38765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.714491" y3="-2.206795" z3="0.212291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.506913" y3="-1.470825" z3="0.587902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.609864" y3="0.594319" z3="-0.104554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.994469" y3="0.10495" z3="1.149763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.274481" y3="0.145377" z3="-1.251405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.712579" y3="0.015409" z3="0.169319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.724288" y3="-1.256937" z3="0.110352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.043784" y3="-0.800514" z3="1.258948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.321263" y3="-0.763266" z3="-1.148739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.960336" y3="-0.655639" z3="-0.265613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.670151" y3="-1.084629" z3="-1.82916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.46662" y3="0.439678" z3="2.033841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.990551" y3="0.527539" z3="-2.226349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.346099" y3="-1.168928" z3="2.235542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.838901" y3="-1.097741" z3="-2.043474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.182153" y3="-2.251847" z3="1.104157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.378332" y3="-2.23446" z3="-0.545815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.91686" y3="-0.7610" z3="-2.840153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.525572" y3="-2.168474" z3="-1.802365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.475416" y3="-0.817397" z3="-1.138806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2082,1.7062,-.2624;2.5138,-1.4483,1.9563;-.5177,2.575,-1.4263;-.0692,2.4047,1.0431;3.4568,-.4004,-1.4857;1.0874,.849,-.6973;1.3536,-.3601,1.3877;-4.7145,-2.2068,.2123;3.5069,-1.4708,.5879;-1.6099,.5943,-.1046;-1.9945,.105,1.1498;-2.2745,.1454,-1.2514;1.7126,.0154,.1693;-3.7243,-1.2569,.1104;-3.0438,-.8005,1.2589;-3.3213,-.7633,-1.1487;2.9603,-.6556,-.2656;4.6702,-1.0846,-1.8292;-1.4666,.4397,2.0338;-1.9906,.5275,-2.2263;-3.3461,-1.1689,2.2355;-3.8389,-1.0977,-2.0435;-5.1822,-2.2518,1.1042;-5.3783,-2.2345,-.5458;4.9169,-.761,-2.8402;4.5256,-2.1685,-1.8024;5.4754,-.8174,-1.1388;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.720381 0.000000 1.485012 6.067798 0.000000 1.487109 4.727716 2.515505 0.000000 4.400677 3.719485 4.965185 5.166838 0.000000 1.613159 3.788609 2.467125 2.605129 2.792254 0.000000 3.071038 1.689203 4.476012 3.128469 3.561024 2.424816 0.000000 5.986963 7.474254 6.569895 6.598074 8.539054 6.620232 6.450905 0.000000 4.961671 1.690974 6.051701 5.293001 2.334109 3.589916 2.551465 8.262821 0.000000 1.796087 5.042169 2.619712 2.639710 5.344887 2.773350 3.452517 4.193487 5.561090 0.000000 2.783717 4.836014 3.862386 3.001139 6.075937 3.669222 3.388610 3.690736 5.750127 1.400255 0.000000 2.771984 5.979654 3.003317 3.902852 5.761940 3.479151 4.514794 3.691715 6.278510 1.399477 2.417778 0.000000 2.595061 2.444895 3.751209 3.105976 2.440123 1.355279 1.324439 6.800534 2.367222 3.383603 3.835556 4.234619 0.000000 4.613261 6.508249 5.227542 5.257094 7.405973 5.314116 5.312371 1.375907 7.250109 2.818533 2.434622 2.433682 5.584072 0.000000 4.079071 5.638449 4.998568 4.378133 7.067549 4.859485 4.421305 2.421648 6.619007 2.420914 1.390269 2.790773 4.947323 1.410915 0.000000 4.071258 6.645142 4.368179 5.041401 6.796086 4.715901 5.333910 2.424307 7.080999 2.421207 2.792363 1.389936 5.261480 1.411188 2.423910 0.000000 3.951908 2.400956 4.886805 4.500747 1.341707 2.440958 2.324244 7.844581 1.300678 4.740787 5.208827 5.386718 1.482016 6.722136 6.196349 6.344287 0.000000 5.834487 4.371727 6.361516 6.548814 1.434707 4.225673 4.676761 9.669451 2.710066 6.725453 7.396367 7.076343 3.735135 8.617309 8.313960 8.026764 2.356306 0.000000 2.908699 4.406097 4.175230 2.606861 6.110047 3.761601 3.001836 4.568427 5.520579 2.148759 1.082710 3.395894 3.709953 3.416925 2.150809 3.874995 5.107363 7.409875 0.000000 2.902267 6.456555 2.646026 4.231338 5.575206 3.451846 5.003244 4.565456 6.491192 2.156710 3.402458 1.084979 4.440120 3.413264 3.875606 2.144344 5.454876 6.864531 4.293185 0.000000 4.934844 5.873149 5.951961 4.993075 7.792120 5.685914 4.843633 2.653905 7.054760 3.405819 2.151415 3.877443 5.591257 2.160372 1.086673 3.408598 6.803703 8.988280 2.482083 4.962256 0.000000 4.921019 7.515138 4.990018 6.000351 7.350103 5.465411 6.267321 2.661791 7.811806 3.404568 3.878808 2.149447 6.079020 2.162740 3.409772 1.086450 7.041723 8.511760 4.961438 2.468071 4.307888 0.000000 6.501853 7.784529 7.173473 6.915867 9.206840 7.222747 6.809984 1.008049 8.739358 4.724711 3.964580 4.444087 7.317902 2.025553 2.589005 3.279379 8.409773 10.345755 4.681218 5.385497 2.413263 3.611630 0.000000 6.506891 8.316473 6.894334 7.227236 9.072258 7.164964 7.250598 1.008056 8.989774 4.732658 4.449533 3.974338 7.473576 2.030262 3.280775 2.599897 8.491441 10.195150 5.395102 4.682936 3.605729 2.430012 1.661685 0.000000 6.244803 5.408625 6.531634 7.068398 2.023963 4.674278 5.543608 10.206403 3.774038 7.205451 8.027190 7.420312 4.463984 9.144446 8.954108 8.409968 3.235327 1.089820 8.120731 7.053327 9.705956 8.798377 10.943961 10.650167 0.000000 6.308140 4.323622 6.933718 7.079744 2.090110 4.706126 4.848475 9.457223 2.690309 6.939680 7.509624 7.204039 4.070604 8.517604 8.278774 7.998415 2.664627 1.093774 7.577948 7.064566 8.903201 8.436172 10.133841 9.983515 1.791952 0.000000 6.280092 4.330026 6.892629 6.773901 2.090252 4.714510 4.856042 10.372564 2.698795 7.298205 7.866858 7.810283 4.069852 9.294522 8.850213 8.796851 2.667256 1.093825 7.735489 7.663697 9.451398 9.362345 10.985095 10.961913 1.791576 1.779867 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5398089 0.2141594 0.1909531</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.206815" y3="1.736724" z3="-0.221427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.443554" y3="-1.521242" z3="1.90455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.540627" y3="2.618412" z3="-1.367709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.074203" y3="2.417842" z3="1.094982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.444396" y3="-0.377845" z3="-1.49748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.108447" y3="0.91539" z3="-0.681641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.323197" y3="-0.373545" z3="1.364435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.692555" y3="-2.20326" z3="0.213484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.443276" y3="-1.524949" z3="0.5370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.58174" y3="0.595621" z3="-0.073582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-2.032586" y3="0.170533" z3="1.179187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.186437" y3="0.090213" z3="-1.231564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.699629" y3="0.026752" z3="0.157388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.696218" y3="-1.256732" z3="0.119895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.079563" y3="-0.738848" z3="1.278244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.229487" y3="-0.821761" z3="-1.140165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.928279" y3="-0.662789" z3="-0.291285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.639682" y3="-1.083784" z3="-1.858468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.559088" y3="0.56066" z3="2.07161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.852957" y3="0.42795" z3="-2.207665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.428282" y3="-1.0599" z3="2.255996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.696679" y3="-1.204548" z3="-2.043408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.189407" y3="-2.251909" z3="1.089895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.296852" y3="-2.307387" z3="-0.587269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.905374" y3="-0.722687" z3="-2.851723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.46131" y3="-2.16272" z3="-1.882394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.44535" y3="-0.871191" z3="-1.149886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2068,1.7367,-.2214;2.4436,-1.5212,1.9045;-.5406,2.6184,-1.3677;-.0742,2.4178,1.095;3.4444,-.3778,-1.4975;1.1084,.9154,-.6816;1.3232,-.3735,1.3644;-4.6926,-2.2033,.2135;3.4433,-1.5249,.537;-1.5817,.5956,-.0736;-2.0326,.1705,1.1792;-2.1864,.0902,-1.2316;1.6996,.0268,.1574;-3.6962,-1.2567,.1199;-3.0796,-.7388,1.2782;-3.2295,-.8218,-1.1402;2.9283,-.6628,-.2913;4.6397,-1.0838,-1.8585;-1.5591,.5607,2.0716;-1.853,.4279,-2.2077;-3.4283,-1.0599,2.256;-3.6967,-1.2045,-2.0434;-5.1894,-2.2519,1.0899;-5.2969,-2.3074,-.5873;4.9054,-.7227,-2.8517;4.4613,-2.1627,-1.8824;5.4454,-.8712,-1.1499;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.707290 0.000000 1.484172 6.062158 0.000000 1.488100 4.744564 2.514484 0.000000 4.408067 3.725970 4.987465 5.188185 0.000000 1.617498 3.795797 2.467878 2.610060 2.791900 0.000000 3.051086 1.692375 4.459849 3.133237 3.562311 2.427735 0.000000 5.986192 7.365386 6.556463 6.592481 8.512903 6.646718 6.392325 0.000000 4.953472 1.694005 6.055316 5.313154 2.335585 3.590511 2.550513 8.170467 0.000000 1.792873 4.959547 2.617320 2.637935 5.313865 2.776526 3.383169 4.194439 5.488207 0.000000 2.783544 4.839843 3.834676 2.982072 6.120669 3.726068 3.404646 3.693631 5.768200 1.397638 0.000000 2.765913 5.819691 3.019771 3.910525 5.656507 3.440871 4.389966 3.691722 6.118025 1.400720 2.416990 0.000000 2.588828 2.449957 3.749849 3.121358 2.438544 1.357623 1.326236 6.770238 2.364781 3.338314 3.872231 4.127314 0.000000 4.610120 6.399356 5.214159 5.250931 7.374056 5.333421 5.246277 1.377449 7.156696 2.817740 2.434513 2.433134 5.546521 0.000000 4.078008 5.613307 4.971766 4.362392 7.099085 4.910914 4.418729 2.424864 6.611719 2.419032 1.390304 2.790009 4.968212 1.410759 0.000000 4.065276 6.476338 4.372246 5.044475 6.698167 4.695275 5.215443 2.425175 6.916150 2.421083 2.792242 1.388526 5.167185 1.412370 2.424470 0.000000 3.948589 2.406988 4.894719 4.519615 1.342563 2.440249 2.324082 7.791338 1.301767 4.687351 5.240886 5.254660 1.478633 6.663767 6.209940 6.218034 0.000000 5.841550 4.378887 6.386134 6.573049 1.434354 4.225073 4.678741 9.624805 2.713721 6.686727 7.437729 6.954651 3.733749 8.569192 8.339345 7.906228 2.358432 0.000000 2.910290 4.514795 4.135277 2.570566 6.217238 3.849931 3.111335 4.572801 5.632801 2.145596 1.082967 3.394973 3.816876 3.417518 2.151742 3.875154 5.216949 7.521600 0.000000 2.892717 6.258567 2.688096 4.246306 5.405147 3.366936 4.846673 4.566021 6.276710 2.157773 3.401367 1.085380 4.286642 3.413693 3.875247 2.143868 5.265210 6.675450 4.291406 0.000000 4.933212 5.900407 5.916060 4.969154 7.860501 5.754423 4.882879 2.660360 7.098558 3.402558 2.149755 3.876598 5.646276 2.161819 1.086590 3.410299 6.859460 9.056568 2.480746 4.961816 0.000000 4.914250 7.306786 5.003225 6.007790 7.209468 5.425660 6.123978 2.661345 7.598692 3.404966 3.878811 2.148565 5.956487 2.163932 3.410437 1.086574 6.874118 8.339287 4.961716 2.468065 4.310201 0.000000 6.515749 7.711007 7.167357 6.926177 9.205932 7.268638 6.783630 1.008625 8.680864 4.741031 3.980166 4.460105 7.315784 2.039827 2.603128 3.295418 8.386285 10.328038 4.696119 5.402541 2.425333 3.625298 0.000000 6.511309 8.169520 6.891608 7.241120 8.997834 7.170987 7.167561 1.008574 8.846809 4.742719 4.462722 3.979734 7.413060 2.041075 3.294970 2.605144 8.393156 10.091970 5.409825 4.687021 3.623801 2.428404 1.681518 0.000000 6.253130 5.414830 6.559281 7.087707 2.021719 4.670033 5.543454 10.183705 3.776877 7.179042 8.073498 7.319802 4.460180 9.116090 8.989778 8.313556 3.235481 1.089743 8.226509 6.885769 9.780201 8.653374 10.944381 10.569978 0.000000 6.305225 4.338638 6.938552 7.100507 2.089989 4.707256 4.857036 9.390825 2.701224 6.884671 7.549042 7.049242 4.072024 8.448386 8.299506 7.842029 2.670507 1.093843 7.700399 6.832813 8.977089 8.215644 10.098455 9.844795 1.791784 0.000000 6.293666 4.331620 6.932294 6.806074 2.089983 4.713794 4.854030 10.315538 2.698386 7.258785 7.901222 7.692538 4.067640 9.237383 8.864958 8.674983 2.667635 1.093794 7.841581 7.488120 9.506681 9.191638 10.955413 10.852378 1.791613 1.781278 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5336027 0.2174326 0.1933242</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.198147" y3="1.700091" z3="-0.288048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.34995" y3="-1.691884" z3="1.806689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.53047" y3="2.536756" z3="-1.465024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.052438" y3="2.440641" z3="0.996542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.498826" y3="-0.332226" z3="-1.469149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.120877" y3="0.870378" z3="-0.725413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.243615" y3="-0.521259" z3="1.272542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.726318" y3="-2.203151" z3="0.271061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.42628" y3="-1.590184" z3="0.494723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.576122" y3="0.571418" z3="-0.076285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-2.023132" y3="0.170082" z3="1.186232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.212756" y3="0.075968" z3="-1.221937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.666866" y3="-0.057204" z3="0.102152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.719173" y3="-1.243787" z3="0.155972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.081167" y3="-0.727107" z3="1.300828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.268734" y3="-0.821551" z3="-1.109455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.925943" y3="-0.695865" z3="-0.313269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.732069" y3="-0.988475" z3="-1.807717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.548559" y3="0.575165" z3="2.072029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.885702" y3="0.410798" z3="-2.200419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.424025" y3="-1.032226" z3="2.285034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.754097" y3="-1.199535" z3="-2.004534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.223799" y3="-2.169611" z3="1.153303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.35548" y3="-2.233331" z3="-0.522946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="5.039562" y3="-0.567947" z3="-2.765429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.582216" y3="-2.067062" z3="-1.898801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.492916" y3="-0.793893" z3="-1.047683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1981,1.7001,-.288;2.35,-1.6919,1.8067;-.5305,2.5368,-1.465;-.0524,2.4406,.9965;3.4988,-.3322,-1.4691;1.1209,.8704,-.7254;1.2436,-.5213,1.2725;-4.7263,-2.2032,.2711;3.4263,-1.5902,.4947;-1.5761,.5714,-.0763;-2.0231,.1701,1.1862;-2.2128,.076,-1.2219;1.6669,-.0572,.1022;-3.7192,-1.2438,.156;-3.0812,-.7271,1.3008;-3.2687,-.8216,-1.1095;2.9259,-.6959,-.3133;4.7321,-.9885,-1.8077;-1.5486,.5752,2.072;-1.8857,.4108,-2.2004;-3.424,-1.0322,2.285;-3.7541,-1.1995,-2.0045;-5.2238,-2.1696,1.1533;-5.3555,-2.2333,-.5229;5.0396,-.5679,-2.7654;4.5822,-2.0671,-1.8988;5.4929,-.7939,-1.0477;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.731408 0.000000 1.481795 6.073081 0.000000 1.489905 4.848254 2.509394 0.000000 4.380973 3.728231 4.946342 5.136137 0.000000 1.618498 3.806225 2.459834 2.609123 2.766594 0.000000 3.073844 1.696954 4.471364 3.244808 3.555078 2.437938 0.000000 6.004351 7.259002 6.563981 6.628445 8.612879 6.680511 6.282660 0.000000 4.957329 1.700025 6.043849 5.347976 2.333349 3.585803 2.551789 8.178667 0.000000 1.793756 4.907359 2.623840 2.639426 5.339639 2.790081 3.311223 4.212198 5.479288 0.000000 2.800892 4.793300 3.854652 3.012484 6.147795 3.745610 3.340215 3.711736 5.768259 1.398155 0.000000 2.751104 5.754664 2.990761 3.896191 5.731484 3.462764 4.304138 3.706942 6.125497 1.401175 2.417455 0.000000 2.592029 2.458502 3.743388 3.161514 2.429136 1.357710 1.328270 6.745844 2.366364 3.308169 3.852658 4.101514 0.000000 4.610987 6.305546 5.204610 5.265598 7.454628 5.354682 5.137902 1.395695 7.161860 2.818081 2.436599 2.430983 5.515459 0.000000 4.089942 5.539289 4.980843 4.393225 7.150176 4.931003 4.329771 2.438369 6.613741 2.418217 1.391948 2.786290 4.942612 1.408796 0.000000 4.057325 6.389912 4.347728 5.041992 6.794754 4.720042 5.111299 2.437046 6.927293 2.423373 2.793750 1.390425 5.139296 1.408008 2.419415 0.000000 3.937155 2.412062 4.870644 4.519296 1.340331 2.425128 2.318515 7.821154 1.304988 4.683030 5.243254 5.275191 1.471645 6.684159 6.220263 6.246898 0.000000 5.817629 4.385569 6.343422 6.520292 1.437421 4.203263 4.677136 9.760012 2.714474 6.724909 7.479219 7.050303 3.729656 8.680135 8.412968 8.032949 2.362432 0.000000 2.942624 4.517553 4.170742 2.622032 6.232126 3.877979 3.104442 4.589191 5.650279 2.148494 1.083489 3.397141 3.823515 3.419273 2.153962 3.877068 5.227460 7.546104 0.000000 2.857846 6.198301 2.626244 4.207337 5.484522 3.380292 4.766845 4.583671 6.283699 2.152576 3.397975 1.084667 4.259296 3.413480 3.870749 2.149805 5.285638 6.775475 4.288880 0.000000 4.948999 5.831188 5.930702 5.008854 7.906312 5.773979 4.803446 2.668917 7.102338 3.400330 2.148351 3.872223 5.624306 2.159809 1.085960 3.404564 6.869237 9.125481 2.479204 4.956616 0.000000 4.898871 7.212990 4.964143 5.996635 7.324190 5.448492 6.014683 2.670354 7.612930 3.405583 3.879830 2.148278 5.927047 2.161241 3.406089 1.086101 6.909197 8.491071 4.963096 2.474357 4.305500 0.000000 6.504557 7.616876 7.143729 6.929789 9.291794 7.281897 6.675232 1.013392 8.694442 4.725534 3.964784 4.444184 7.283436 2.028723 2.587170 3.280186 8.410770 10.453804 4.678166 5.389699 2.411150 3.615661 0.000000 6.490383 8.068086 6.849961 7.230292 9.105396 7.184512 7.050037 1.013510 8.863893 4.727544 4.449969 3.962091 7.378321 2.029194 3.281366 2.586818 8.425541 10.244948 5.395757 4.673831 3.613574 2.414180 1.682620 0.000000 6.222139 5.422316 6.508110 7.009458 2.027258 4.646132 5.542256 10.356958 3.778391 7.231662 8.126620 7.442655 4.456339 9.257796 9.083283 8.475514 3.239882 1.090232 8.252942 7.016870 9.866866 8.849086 11.102179 10.763789 0.000000 6.295859 4.342169 6.893682 7.083955 2.089974 4.688951 4.857281 9.559059 2.700474 6.943218 7.625802 7.156980 4.067261 8.591445 8.411929 7.988227 2.671578 1.092750 7.767577 6.932873 9.092593 8.381998 10.270530 10.033864 1.790965 0.000000 6.259809 4.339593 6.895548 6.737360 2.089777 4.689177 4.849158 10.399896 2.698904 7.264915 7.900038 7.756572 4.062449 9.301278 8.890156 8.761911 2.671764 1.092888 7.822359 7.564661 9.522376 9.305233 11.026555 10.956050 1.790875 1.781780 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5402805 0.2191622 0.1908331</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.211548" y3="1.749803" z3="-0.226116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.432786" y3="-1.512891" z3="1.909518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.561275" y3="2.622677" z3="-1.37564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.104693" y3="2.433481" z3="1.091251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.435855" y3="-0.380452" z3="-1.496367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.12177" y3="0.946501" z3="-0.67261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.331138" y3="-0.344477" z3="1.374282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.679268" y3="-2.226976" z3="0.209603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.43272" y3="-1.521048" z3="0.541242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.566897" y3="0.583348" z3="-0.077079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-2.009871" y3="0.150351" z3="1.175544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.182565" y3="0.093298" z3="-1.235327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.699891" y3="0.041973" z3="0.161491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.678619" y3="-1.267891" z3="0.115485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.055798" y3="-0.760518" z3="1.272969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.22468" y3="-0.820015" z3="-1.143148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.921068" y3="-0.658839" z3="-0.287953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.625378" y3="-1.097121" z3="-1.854651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.542908" y3="0.543547" z3="2.070792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.856229" y3="0.443784" z3="-2.20883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.401252" y3="-1.085898" z3="2.250815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.700872" y3="-1.191287" z3="-2.046705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.184907" y3="-2.240444" z3="1.086161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.304067" y3="-2.281551" z3="-0.5846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.892792" y3="-0.745444" z3="-2.850683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.438257" y3="-2.17479" z3="-1.870444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.432794" y3="-0.88412" z3="-1.148001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2115,1.7498,-.2261;2.4328,-1.5129,1.9095;-.5613,2.6227,-1.3756;-.1047,2.4335,1.0913;3.4359,-.3805,-1.4964;1.1218,.9465,-.6726;1.3311,-.3445,1.3743;-4.6793,-2.227,.2096;3.4327,-1.521,.5412;-1.5669,.5833,-.0771;-2.0099,.1504,1.1755;-2.1826,.0933,-1.2353;1.6999,.042,.1615;-3.6786,-1.2679,.1155;-3.0558,-.7605,1.273;-3.2247,-.82,-1.1431;2.9211,-.6588,-.288;4.6254,-1.0971,-1.8547;-1.5429,.5435,2.0708;-1.8562,.4438,-2.2088;-3.4013,-1.0859,2.2508;-3.7009,-1.1913,-2.0467;-5.1849,-2.2404,1.0862;-5.3041,-2.2816,-.5846;4.8928,-.7454,-2.8507;4.4383,-2.1748,-1.8704;5.4328,-.8841,-1.148;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.711540 0.000000 1.485134 6.071209 0.000000 1.488049 4.762585 2.515912 0.000000 4.410791 3.726744 5.001041 5.210515 0.000000 1.619379 3.799309 2.477188 2.612762 2.791840 0.000000 3.054040 1.692719 4.466239 3.139867 3.559741 2.429037 0.000000 5.997095 7.347172 6.556676 6.589682 8.495600 6.670929 6.405096 0.000000 4.956611 1.694731 6.066044 5.334239 2.335128 3.592036 2.548514 8.149396 0.000000 1.794380 4.933380 2.618472 2.631735 5.288744 2.777672 3.371336 4.203209 5.459576 0.000000 2.785115 4.800239 3.836582 2.974810 6.089073 3.722459 3.383296 3.702757 5.728675 1.397418 0.000000 2.765397 5.811312 3.007661 3.899612 5.644398 3.458791 4.398615 3.702029 6.106859 1.400263 2.417722 0.000000 2.592397 2.451598 3.759744 3.136923 2.437316 1.359455 1.325211 6.770828 2.364306 3.319925 3.847387 4.126403 0.000000 4.609094 6.373998 5.203633 5.236910 7.348562 5.344937 5.247373 1.389245 7.128569 2.814878 2.433075 2.432222 5.535904 0.000000 4.079060 5.576362 4.968278 4.352434 7.067903 4.914394 4.407784 2.432468 6.573789 2.417733 1.390374 2.789819 4.949339 1.408937 0.000000 4.064957 6.465737 4.358888 5.031113 6.684363 4.715253 5.226764 2.434194 6.902868 2.419541 2.791721 1.388755 5.166866 1.410961 2.422743 0.000000 3.952045 2.407634 4.906946 4.540911 1.342673 2.441833 2.321579 7.776357 1.301060 4.661472 5.206801 5.245026 1.477975 6.639998 6.178167 6.207057 0.000000 5.844053 4.375991 6.400603 6.596746 1.434206 4.224794 4.673811 9.597612 2.709696 6.657928 7.400325 6.938930 3.731064 8.536215 8.300349 7.887106 2.356121 0.000000 2.916052 4.478961 4.142979 2.569011 6.194069 3.845664 3.087694 4.580019 5.599906 2.148373 1.083571 3.397397 3.796413 3.415522 2.150801 3.875186 5.190038 7.493241 0.000000 2.888220 6.259793 2.668086 4.232884 5.403066 3.388388 4.859974 4.577262 6.276658 2.155819 3.400544 1.084916 4.292536 3.413704 3.874563 2.146049 5.265749 6.671661 4.292236 0.000000 4.934633 5.859590 5.913558 4.959629 7.828478 5.756282 4.869654 2.664945 7.057986 3.401519 2.149526 3.876711 5.626635 2.160946 1.086919 3.408938 6.826379 9.015640 2.478092 4.961397 0.000000 4.913242 7.305949 4.985351 5.993182 7.203694 5.451253 6.143400 2.668489 7.595680 3.403324 3.878450 2.147965 5.963666 2.163661 3.409094 1.086746 6.872176 8.328998 4.961879 2.470315 4.309241 0.000000 6.509873 7.696525 7.147614 6.903201 9.189482 7.281763 6.792389 1.012032 8.664754 4.734652 3.975518 4.455303 7.311969 2.038867 2.599650 3.290886 8.372365 10.305206 4.688737 5.398347 2.422978 3.621870 0.000000 6.504927 8.165191 6.868134 7.216197 8.990647 7.191623 7.184387 1.011983 8.841794 4.736208 4.456903 3.975818 7.416929 2.039536 3.289197 2.602290 8.388923 10.080168 5.401722 4.685420 3.617992 2.428304 1.675509 0.000000 6.258507 5.412959 6.577754 7.114722 2.022389 4.671969 5.540442 10.157983 3.773398 7.154450 8.041127 7.305720 4.459579 9.085163 8.954599 8.295456 3.234623 1.089618 8.203698 6.882988 9.743324 8.642698 10.922170 10.557968 0.000000 6.302931 4.329912 6.946643 7.116614 2.089113 4.709178 4.851030 9.351930 2.693458 6.847288 7.500846 7.027296 4.067118 8.405359 8.248763 7.815688 2.665380 1.093908 7.661399 6.825833 8.923473 8.200231 10.067330 9.827394 1.791787 0.000000 6.296509 4.329414 6.948260 6.832605 2.088733 4.707664 4.845277 10.290780 2.694349 7.231598 7.865257 7.678324 4.062879 9.206602 8.827943 8.657712 2.664433 1.093912 7.814044 7.484553 9.467472 9.182913 10.934655 10.842067 1.791636 1.782373 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5302713 0.2184822 0.1939262</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.212261" y3="1.748954" z3="-0.252009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.426713" y3="-1.501355" z3="1.92545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.545695" y3="2.613002" z3="-1.413017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.10487" y3="2.452154" z3="1.054834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.441318" y3="-0.383226" z3="-1.482815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.119762" y3="0.936839" z3="-0.681914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.321508" y3="-0.343184" z3="1.375292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.684852" y3="-2.221541" z3="0.21362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.431413" y3="-1.514029" z3="0.560807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.572321" y3="0.586529" z3="-0.093565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.980852" y3="0.123177" z3="1.160622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.219831" y3="0.122379" z3="-1.244751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.696118" y3="0.042366" z3="0.16329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.682961" y3="-1.265977" z3="0.11433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.02571" y3="-0.788688" z3="1.265607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.262904" y3="-0.78996" z3="-1.144997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.922259" y3="-0.656609" z3="-0.275118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.634514" y3="-1.098586" z3="-1.83471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.484089" y3="0.488914" z3="2.051253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.918235" y3="0.494527" z3="-2.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.34354" y3="-1.138352" z3="2.244278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.765805" y3="-1.138118" z3="-2.043132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.160208" y3="-2.270861" z3="1.105078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.326445" y3="-2.272631" z3="-0.566678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.905481" y3="-0.754066" z3="-2.832491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.451061" y3="-2.176827" z3="-1.843151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.439434" y3="-0.879831" z3="-1.127117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2123,1.749,-.252;2.4267,-1.5014,1.9255;-.5457,2.613,-1.413;-.1049,2.4522,1.0548;3.4413,-.3832,-1.4828;1.1198,.9368,-.6819;1.3215,-.3432,1.3753;-4.6849,-2.2215,.2136;3.4314,-1.514,.5608;-1.5723,.5865,-.0936;-1.9809,.1232,1.1606;-2.2198,.1224,-1.2448;1.6961,.0424,.1633;-3.683,-1.266,.1143;-3.0257,-.7887,1.2656;-3.2629,-.79,-1.145;2.9223,-.6566,-.2751;4.6345,-1.0986,-1.8347;-1.4841,.4889,2.0513;-1.9182,.4945,-2.218;-3.3435,-1.1384,2.2443;-3.7658,-1.1381,-2.0431;-5.1602,-2.2709,1.1051;-5.3264,-2.2726,-.5667;4.9055,-.7541,-2.8325;4.4511,-2.1768,-1.8432;5.4394,-.8798,-1.1271;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.719112 0.000000 1.485158 6.075236 0.000000 1.487905 4.774633 2.512068 0.000000 4.405646 3.727721 4.987837 5.201393 0.000000 1.618220 3.801480 2.473415 2.610019 2.788124 0.000000 3.062287 1.692781 4.472153 3.154547 3.558648 2.431308 0.000000 5.998810 7.350060 6.568971 6.597523 8.502467 6.668650 6.399537 0.000000 4.958235 1.694649 6.061828 5.336663 2.335638 3.590939 2.546756 8.154440 0.000000 1.796135 4.942464 2.627072 2.636815 5.292165 2.777801 3.375819 4.203269 5.466068 0.000000 2.786861 4.759274 3.857787 2.992430 6.053440 3.697403 3.342029 3.702180 5.686198 1.398063 0.000000 2.767963 5.854661 3.005703 3.897308 5.688666 3.483247 4.429724 3.700964 6.154221 1.399976 2.417216 0.000000 2.593613 2.453986 3.757478 3.137752 2.436496 1.358911 1.325870 6.770863 2.364664 3.323369 3.810684 4.162168 0.000000 4.611917 6.376807 5.217443 5.245168 7.354283 5.343459 5.242736 1.388073 7.132685 2.815991 2.433444 2.432156 5.536122 0.000000 4.081455 5.538249 4.989688 4.367927 7.038513 4.894406 4.371362 2.431563 6.535848 2.418865 1.390772 2.789512 4.919493 1.408979 0.000000 4.068161 6.504265 4.362936 5.032269 6.725038 4.733290 5.250552 2.432530 6.946073 2.420392 2.791658 1.389357 5.195794 1.410300 2.422245 0.000000 3.951264 2.408664 4.900192 4.538359 1.342644 2.439991 2.320452 7.781775 1.301222 4.666862 5.168164 5.290379 1.477901 6.644693 6.145699 6.247457 0.000000 5.839919 4.378974 6.386570 6.589308 1.435022 4.222011 4.674479 9.607667 2.712664 6.663032 7.363952 6.987192 3.732017 8.544423 8.269645 7.933483 2.357856 0.000000 2.917236 4.389916 4.170552 2.597963 6.124533 3.801431 3.003446 4.579120 5.513200 2.148851 1.083402 3.396956 3.725255 3.415604 2.150837 3.875011 5.112743 7.420119 0.000000 2.889473 6.326950 2.649490 4.222800 5.480489 3.432874 4.910137 4.576459 6.354118 2.154378 3.399546 1.084743 4.351844 3.413707 3.874101 2.146946 5.341376 6.754513 4.291275 0.000000 4.936891 5.790444 5.939394 4.979508 7.777901 5.726262 4.811455 2.663830 6.991080 3.402638 2.150043 3.876272 5.578777 2.160596 1.086775 3.408088 6.770501 8.960417 2.478469 4.960818 0.000000 4.916399 7.364025 4.983679 5.990818 7.268180 5.479701 6.180478 2.666718 7.663013 3.403908 3.878268 2.148558 6.007865 2.162835 3.408459 1.086633 6.934547 8.402997 4.961598 2.471765 4.308155 0.000000 6.517881 7.669844 7.175420 6.918514 9.178595 7.274661 6.767687 1.011480 8.642047 4.740713 3.980302 4.460393 7.297067 2.042946 2.603592 3.294794 8.356855 10.293355 4.693128 5.403758 2.425003 3.624733 0.000000 6.513604 8.180283 6.887762 7.226185 9.015699 7.201913 7.189527 1.011493 8.862663 4.742582 4.462786 3.980817 7.430239 2.044056 3.294350 2.605949 8.410568 10.109747 5.407716 4.690407 3.622151 2.429533 1.680002 0.000000 6.254221 5.416709 6.562573 7.105967 2.025567 4.670740 5.542484 10.168912 3.776889 7.159666 8.008502 7.352493 4.461953 9.094347 8.927452 8.340950 3.237718 1.089809 8.137725 6.964172 9.693689 8.715606 10.914358 10.589252 0.000000 6.300005 4.330889 6.935059 7.112123 2.089600 4.705416 4.849198 9.364679 2.694067 6.854072 7.462049 7.081329 4.066981 8.415682 8.215437 7.868676 2.665899 1.093768 7.582781 6.916978 8.862353 8.284673 10.053724 9.860942 1.791519 0.000000 6.294282 4.333699 6.935661 6.826591 2.089403 4.707235 4.848439 10.300434 2.698785 7.237620 7.829459 7.725452 4.065466 9.214575 8.797278 8.702820 2.666814 1.093818 7.740199 7.564006 9.411364 9.254309 10.921083 10.870057 1.791430 1.780950 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5300934 0.2186542 0.1933794</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.221615" y3="1.74291" z3="-0.321025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.473382" y3="-1.349859" z3="2.029548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.533008" y3="2.574044" z3="-1.511963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.130785" y3="2.488512" z3="0.962392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.43719" y3="-0.426196" z3="-1.451999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.111244" y3="0.913284" z3="-0.705886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.347924" y3="-0.242261" z3="1.422707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.68984" y3="-2.232702" z3="0.195911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.462042" y3="-1.43246" z3="0.65663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.585677" y3="0.582625" z3="-0.145922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.872036" y3="-0.00226" z3="1.092687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.35046" y3="0.237423" z3="-1.265101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.704156" y3="0.077645" z3="0.185481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.688715" y3="-1.27318" z3="0.089938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.911739" y3="-0.918962" z3="1.210141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.393066" y3="-0.675757" z3="-1.150342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.934557" y3="-0.63253" z3="-0.22397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.633634" y3="-1.150206" z3="-1.776834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.279964" y3="0.2640" z3="1.959593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.138997" y3="0.704202" z3="-2.22073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.133228" y3="-1.366674" z3="2.17523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.989822" y3="-0.92824" z3="-2.02251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.075084" y3="-2.362529" z3="1.122578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.407953" y3="-2.199721" z3="-0.516402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.887071" y3="-0.868733" z3="-2.798843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.463028" y3="-2.228568" z3="-1.712867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.44676" y3="-0.878804" z3="-1.097441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2216,1.7429,-.321;2.4734,-1.3499,2.0295;-.533,2.574,-1.512;-.1308,2.4885,.9624;3.4372,-.4262,-1.452;1.1112,.9133,-.7059;1.3479,-.2423,1.4227;-4.6898,-2.2327,.1959;3.462,-1.4325,.6566;-1.5857,.5826,-.1459;-1.872,-.0023,1.0927;-2.3505,.2374,-1.2651;1.7042,.0776,.1855;-3.6887,-1.2732,.0899;-2.9117,-.919,1.2101;-3.3931,-.6758,-1.1503;2.9346,-.6325,-.224;4.6336,-1.1502,-1.7768;-1.28,.264,1.9596;-2.139,.7042,-2.2207;-3.1332,-1.3667,2.1752;-3.9898,-.9282,-2.0225;-5.0751,-2.3625,1.1226;-5.408,-2.1997,-.5164;4.8871,-.8687,-2.7988;4.463,-2.2286,-1.7129;5.4468,-.8788,-1.0974;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.727940 0.000000 1.485290 6.080929 0.000000 1.487054 4.759580 2.508293 0.000000 4.401247 3.728706 4.976697 5.201467 0.000000 1.616449 3.802609 2.472135 2.609048 2.785842 0.000000 3.073265 1.691652 4.481269 3.139362 3.558483 2.433559 0.000000 6.003146 7.446703 6.580342 6.607748 8.486913 6.660559 6.474680 0.000000 4.960656 1.693864 6.059315 5.326906 2.336558 3.589598 2.544198 8.204014 0.000000 1.799330 4.994310 2.634375 2.641491 5.287036 2.774216 3.427397 4.204610 5.494009 0.000000 2.787129 4.645039 3.900582 3.041853 5.902798 3.601810 3.245713 3.703931 5.539676 1.399373 0.000000 2.773040 6.053398 2.970500 3.867309 5.828569 3.571121 4.597005 3.702536 6.345608 1.398791 2.417747 0.000000 2.595814 2.455618 3.757423 3.127760 2.436925 1.358076 1.326639 6.798603 2.364860 3.344822 3.690333 4.309249 0.000000 4.613727 6.460604 5.227400 5.250749 7.339855 5.334188 5.311008 1.390743 7.174945 2.814678 2.433325 2.430839 5.560298 0.000000 4.082498 5.464122 5.026858 4.405219 6.902080 4.817953 4.318314 2.432328 6.418344 2.419113 1.391086 2.789100 4.832146 1.408551 0.000000 4.073797 6.706812 4.344181 5.011858 6.841467 4.797020 5.411607 2.432715 7.129534 2.420545 2.792546 1.390717 5.322942 1.408054 2.421302 0.000000 3.951399 2.409479 4.895412 4.532625 1.342858 2.438494 2.319755 7.801813 1.301378 4.681369 5.023362 5.456389 1.478474 6.661585 6.026433 6.395221 0.000000 5.836347 4.381221 6.374511 6.591155 1.435683 4.220445 4.675181 9.591179 2.715519 6.659010 7.202477 7.138975 3.733650 8.530033 8.118383 8.065080 2.359287 0.000000 2.916932 4.086201 4.236266 2.695084 5.862326 3.639261 2.729531 4.579449 5.202145 2.151320 1.083037 3.397840 3.476661 3.414764 2.150294 3.875570 4.830518 7.136631 0.000000 2.892084 6.599854 2.564734 4.165206 5.741307 3.592010 5.131184 4.579559 6.649524 2.150760 3.398395 1.084355 4.577363 3.413334 3.873327 2.150048 5.613810 7.035937 4.290316 0.000000 4.937438 5.608528 5.990476 5.034690 7.563841 5.613785 4.680953 2.662846 6.768166 3.403297 2.150380 3.875788 5.426366 2.160035 1.086693 3.406511 6.566061 8.717214 2.477940 4.959989 0.000000 4.922345 7.640023 4.947344 5.956173 7.465791 5.580823 6.389963 2.667028 7.934880 3.403558 3.879035 2.149406 6.189379 2.161501 3.407694 1.086528 7.160253 8.629811 4.962047 2.475825 4.306623 0.000000 6.518802 7.669905 7.207011 6.928517 9.101464 7.234976 6.770572 1.011918 8.600271 4.739091 3.978855 4.459185 7.265721 2.043293 2.602233 3.292499 8.304243 10.204682 4.690649 5.403994 2.422934 3.623059 0.000000 6.517715 8.325838 6.895293 7.212133 9.069580 7.226799 7.296141 1.012010 8.980062 4.742204 4.463263 3.981015 7.500742 2.044971 3.294295 2.604633 8.493473 10.174657 5.407473 4.692928 3.621219 2.428192 1.680347 0.000000 6.249715 5.419478 6.548743 7.113148 2.027803 4.670431 5.544323 10.126510 3.780052 7.144292 7.847312 7.480495 4.464613 9.058297 8.769031 8.444849 3.240073 1.089936 7.871348 7.223156 9.450638 8.910975 10.809880 10.628668 0.000000 6.297280 4.328567 6.932952 7.107107 2.090201 4.703159 4.845732 9.349784 2.692633 6.851639 7.277404 7.259837 4.066167 8.403201 8.040288 8.027819 2.664652 1.093647 7.258224 7.241947 8.576903 8.557886 9.951547 9.943271 1.791175 0.000000 6.293383 4.340614 6.917486 6.833062 2.090200 4.707610 4.853534 10.308078 2.705994 7.245435 7.689588 7.878497 4.070352 9.220754 8.671277 8.842316 2.671098 1.093804 7.476648 7.830159 9.195901 9.481945 10.855373 10.950216 1.791123 1.779983 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5312650 0.2172992 0.1920963</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.218033" y3="1.76078" z3="-0.258395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.432884" y3="-1.453545" z3="1.956708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.552638" y3="2.615425" z3="-1.426006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.126004" y3="2.473524" z3="1.044092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.428607" y3="-0.395411" z3="-1.476732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.122483" y3="0.954796" z3="-0.677317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.331549" y3="-0.295975" z3="1.397874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.667137" y3="-2.236742" z3="0.201008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.425966" y3="-1.494518" z3="0.584566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.568835" y3="0.586332" z3="-0.103483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.951561" y3="0.095354" z3="1.147967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.238266" y3="0.147713" z3="-1.251817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.699229" y3="0.06816" z3="0.176644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.670372" y3="-1.274141" z3="0.104416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.991361" y3="-0.822535" z3="1.252894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.277047" y3="-0.76958" z3="-1.151956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.916782" y3="-0.646435" z3="-0.260614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.61247" y3="-1.126138" z3="-1.827348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.435107" y3="0.439321" z3="2.035669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.954905" y3="0.541542" z3="-2.222114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.286874" y3="-1.196692" z3="2.229486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.796917" y3="-1.099151" z3="-2.047457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.130834" y3="-2.294193" z3="1.098288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.328305" y3="-2.257389" z3="-0.564431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.877512" y3="-0.798479" z3="-2.83233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.420164" y3="-2.202942" z3="-1.818575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.425551" y3="-0.904081" z3="-1.130039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.218,1.7608,-.2584;2.4329,-1.4535,1.9567;-.5526,2.6154,-1.426;-.126,2.4735,1.0441;3.4286,-.3954,-1.4767;1.1225,.9548,-.6773;1.3315,-.296,1.3979;-4.6671,-2.2367,.201;3.426,-1.4945,.5846;-1.5688,.5863,-.1035;-1.9516,.0954,1.148;-2.2383,.1477,-1.2518;1.6992,.0682,.1766;-3.6704,-1.2741,.1044;-2.9914,-.8225,1.2529;-3.277,-.7696,-1.152;2.9168,-.6464,-.2606;4.6125,-1.1261,-1.8273;-1.4351,.4393,2.0357;-1.9549,.5415,-2.2221;-3.2869,-1.1967,2.2295;-3.7969,-1.0992,-2.0475;-5.1308,-2.2942,1.0983;-5.3283,-2.2574,-.5644;4.8775,-.7985,-2.8323;4.4202,-2.2029,-1.8186;5.4256,-.9041,-1.13;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.718679 0.000000 1.485157 6.075575 0.000000 1.487598 4.775212 2.510685 0.000000 4.408116 3.728220 4.991795 5.217336 0.000000 1.619287 3.802018 2.474723 2.613141 2.789324 0.000000 3.061808 1.692691 4.472214 3.149563 3.559620 2.431985 0.000000 5.998813 7.355691 6.566567 6.596916 8.470323 6.669113 6.417421 0.000000 4.958455 1.694304 6.063276 5.345373 2.336021 3.591312 2.546480 8.136113 0.000000 1.796662 4.941583 2.626584 2.638217 5.274852 2.776373 3.383011 4.202611 5.454483 0.000000 2.785070 4.719799 3.864334 2.999857 6.006338 3.676962 3.315780 3.702669 5.635859 1.397736 0.000000 2.769515 5.888829 2.993540 3.891305 5.697281 3.503721 4.467807 3.700776 6.176791 1.399713 2.417418 0.000000 2.594247 2.454070 3.758717 3.141611 2.437067 1.359415 1.326342 6.770804 2.364314 3.320726 3.777893 4.189355 0.000000 4.610968 6.380667 5.214516 5.243142 7.325823 5.343287 5.258236 1.389054 7.115976 2.814434 2.432864 2.431454 5.535305 0.000000 4.080301 5.505994 4.994341 4.372400 6.989226 4.879378 4.357274 2.432010 6.486934 2.418314 1.390940 2.789644 4.894210 1.408548 0.000000 4.069243 6.537195 4.353822 5.026871 6.723933 4.749170 5.288202 2.432165 6.962142 2.419872 2.791894 1.389412 5.218267 1.409878 2.422339 0.000000 3.952437 2.408755 4.902524 4.549170 1.343102 2.440715 2.320855 7.762602 1.301092 4.654586 5.122022 5.309207 1.477929 6.627055 6.101465 6.258848 0.000000 5.842061 4.379141 6.390517 6.607259 1.434722 4.222898 4.675005 9.563409 2.713084 6.641747 7.309654 6.991889 3.732198 8.506415 8.209648 7.926397 2.357993 0.000000 2.913804 4.307032 4.182986 2.614376 6.057181 3.763944 2.932887 4.579663 5.429131 2.148364 1.083076 3.396714 3.663031 3.414982 2.151033 3.874937 5.038920 7.344845 0.000000 2.891273 6.379312 2.627001 4.212546 5.515041 3.468068 4.960496 4.576744 6.401310 2.153986 3.399491 1.084836 4.396684 3.413542 3.874355 2.147636 5.384432 6.787298 4.290613 0.000000 4.934975 5.732016 5.947344 4.986657 7.712054 5.702704 4.778357 2.664875 6.917852 3.401996 2.149913 3.876401 5.538523 2.160786 1.086763 3.408324 6.707363 8.880457 2.478537 4.961083 0.000000 4.918167 7.414132 4.970878 5.983084 7.282113 5.504224 6.230293 2.665894 7.697655 3.403563 3.878521 2.148746 6.042919 2.162682 3.408483 1.086648 6.962149 8.412311 4.961549 2.472931 4.308353 0.000000 6.512988 7.658552 7.171910 6.912482 9.137841 7.267233 6.770895 1.011646 8.609426 4.735981 3.977460 4.455654 7.285596 2.039911 2.601351 3.290071 8.326214 10.239907 4.691395 5.399350 2.425760 3.619830 0.000000 6.508012 8.199900 6.877036 7.213378 8.999042 7.207186 7.214668 1.011664 8.862247 4.736331 4.457590 3.975595 7.439328 2.040312 3.289800 2.601234 8.406482 10.084330 5.402754 4.686337 3.619184 2.426114 1.674808 0.000000 6.256159 5.416660 6.566507 7.125154 2.024707 4.671006 5.542652 10.117810 3.777120 7.135805 7.954743 7.350347 4.461667 9.050804 8.866161 8.325943 3.237484 1.089769 8.067138 6.989274 9.614456 8.715053 10.856055 10.556064 0.000000 6.297469 4.331702 6.935382 7.122628 2.089787 4.706217 4.849908 9.309076 2.695437 6.825665 7.394688 7.083888 4.067221 8.367636 8.140648 7.857860 2.666479 1.093877 7.491391 6.952448 8.763433 8.294043 9.986890 9.828961 1.791475 0.000000 6.301690 4.334279 6.943577 6.852359 2.089672 4.709223 4.849845 10.266939 2.699412 7.224721 7.785240 7.736614 4.066712 9.186764 8.748110 8.703665 2.667622 1.093915 7.674312 7.599578 9.342290 9.270039 10.878195 10.853422 1.791450 1.780990 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5271294 0.2192049 0.1940259</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.220413" y3="1.758443" z3="-0.277671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.440177" y3="-1.418859" z3="1.980286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.551617" y3="2.601489" z3="-1.454455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.131322" y3="2.48432" z3="1.017642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.43047" y3="-0.404986" z3="-1.468364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.121742" y3="0.94944" z3="-0.685693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.335452" y3="-0.271886" z3="1.406624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.670948" y3="-2.234833" z3="0.197858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.431999" y3="-1.476148" z3="0.607805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.572071" y3="0.58535" z3="-0.116396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.92255" y3="0.063109" z3="1.132295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.273268" y3="0.178516" z3="-1.257209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.700776" y3="0.07607" z3="0.179741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.673371" y3="-1.274075" z3="0.099533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.961998" y3="-0.854847" z3="1.240843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.312212" y3="-0.738442" z3="-1.153364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.919907" y3="-0.641118" z3="-0.248712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.615425" y3="-1.138032" z3="-1.810608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.379746" y3="0.380485" z3="2.013997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.013673" y3="0.597066" z3="-2.223758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.232326" y3="-1.254007" z3="2.214768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.857176" y3="-1.04313" z3="-2.042694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.107826" y3="-2.322966" z3="1.105781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.34937" y3="-2.24247" z3="-0.552285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.878619" y3="-0.823065" z3="-2.820132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.42536" y3="-2.215003" z3="-1.787525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.42896" y3="-0.90542" z3="-1.117307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2204,1.7584,-.2777;2.4402,-1.4189,1.9803;-.5516,2.6015,-1.4545;-.1313,2.4843,1.0176;3.4305,-.405,-1.4684;1.1217,.9494,-.6857;1.3355,-.2719,1.4066;-4.6709,-2.2348,.1979;3.432,-1.4761,.6078;-1.5721,.5854,-.1164;-1.9225,.0631,1.1323;-2.2733,.1785,-1.2572;1.7008,.0761,.1797;-3.6734,-1.2741,.0995;-2.962,-.8548,1.2408;-3.3122,-.7384,-1.1534;2.9199,-.6411,-.2487;4.6154,-1.138,-1.8106;-1.3797,.3805,2.014;-2.0137,.5971,-2.2238;-3.2323,-1.254,2.2148;-3.8572,-1.0431,-2.0427;-5.1078,-2.323,1.1058;-5.3494,-2.2425,-.5523;4.8786,-.8231,-2.8201;4.4254,-2.215,-1.7875;5.429,-.9054,-1.1173;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.719360 0.000000 1.485006 6.075482 0.000000 1.487505 4.772222 2.510307 0.000000 4.407621 3.728513 4.989600 5.216769 0.000000 1.619367 3.801915 2.473943 2.612925 2.788775 0.000000 3.062646 1.692647 4.472481 3.146332 3.559828 2.432098 0.000000 5.998303 7.376379 6.564223 6.599292 8.470986 6.668996 6.433593 0.000000 4.958504 1.694313 6.062115 5.343269 2.336208 3.590808 2.546344 8.148706 0.000000 1.796980 4.950865 2.626127 2.639676 5.275794 2.777281 3.392364 4.201812 5.460307 0.000000 2.785575 4.684945 3.874804 3.013952 5.969704 3.654911 3.286648 3.702351 5.596034 1.398142 0.000000 2.769454 5.937133 2.978890 3.883248 5.737394 3.528037 4.507963 3.700046 6.226256 1.399516 2.417861 0.000000 2.594335 2.454280 3.757874 3.139798 2.437110 1.359055 1.326566 6.777866 2.364266 3.325446 3.746468 4.227097 0.000000 4.611005 6.397942 5.213466 5.245433 7.326539 5.343567 5.272682 1.388482 7.126391 2.814169 2.433112 2.431267 5.541731 0.000000 4.080619 5.481641 5.002082 4.383216 6.957429 4.862502 4.339977 2.431602 6.455226 2.418297 1.390999 2.789705 4.871756 1.408685 0.000000 4.069459 6.585797 4.343579 5.021706 6.758267 4.767349 5.326537 2.431286 7.009302 2.419880 2.792470 1.389605 5.250776 1.409642 2.422484 0.000000 3.952258 2.409036 4.901000 4.547748 1.343124 2.440128 2.320984 7.769198 1.301205 4.658283 5.084536 5.353310 1.477908 6.632739 6.071348 6.298188 0.000000 5.841643 4.379663 6.388207 6.606969 1.434784 4.222415 4.675363 9.564185 2.713585 6.642703 7.269700 7.035172 3.732387 8.507131 8.173670 7.964865 2.358225 0.000000 2.914543 4.222629 4.201049 2.641479 5.990157 3.724175 2.857760 4.579329 5.345779 2.148844 1.082940 3.397051 3.598164 3.415180 2.151123 3.875383 4.964931 7.271559 0.000000 2.889953 6.447846 2.597526 4.196623 5.586897 3.510077 5.015116 4.576569 6.478527 2.153165 3.399486 1.084799 4.454815 3.413715 3.874381 2.148378 5.456567 6.864853 4.290376 0.000000 4.935456 5.679741 5.959383 5.002442 7.660232 5.676774 4.741546 2.664503 6.858929 3.402059 2.149897 3.876408 5.499631 2.160819 1.086709 3.408299 6.655399 8.820674 2.478694 4.961058 0.000000 4.918350 7.482126 4.955400 5.974157 7.338043 5.531855 6.281401 2.665043 7.768187 3.403568 3.879059 2.148993 6.089553 2.162466 3.408579 1.086613 7.022026 8.476311 4.961963 2.474173 4.308235 0.000000 6.516030 7.652093 7.180815 6.919781 9.121807 7.261235 6.768550 1.011412 8.596144 4.738521 3.979955 4.458235 7.278048 2.042148 2.603497 3.292216 8.313108 10.220127 4.693834 5.402425 2.426937 3.621464 0.000000 6.510678 8.232211 6.877229 7.213546 9.016714 7.216743 7.239294 1.011449 8.890754 4.738624 4.460561 3.977499 7.457617 2.042457 3.292470 2.602578 8.428371 10.104469 5.405886 4.688674 3.621535 2.426186 1.677500 0.000000 6.255272 5.417101 6.563544 7.125084 2.024649 4.670303 5.542860 10.114128 3.777563 7.134790 7.915989 7.388869 4.461655 9.047894 8.829938 8.359126 3.237570 1.089777 7.999029 7.062303 9.556326 8.773082 10.834740 10.572114 0.000000 6.296915 4.332574 6.933962 7.121513 2.089936 4.705489 4.850343 9.310476 2.696345 6.826699 7.349225 7.133147 4.067248 8.368738 8.099018 7.902684 2.666730 1.093858 7.408602 7.039828 8.693792 8.368919 9.963158 9.852508 1.791428 0.000000 6.302109 4.334919 6.941137 6.853107 2.089889 4.709450 4.850608 10.271570 2.699925 7.227631 7.748771 7.779383 4.067556 9.190704 8.716169 8.742841 2.668269 1.093899 7.603755 7.672971 9.286663 9.333147 10.861649 10.875631 1.791444 1.780847 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5278493 0.2188948 0.1936601</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.218416" y3="1.754715" z3="-0.269814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.435168" y3="-1.442808" z3="1.963271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.553037" y3="2.602275" z3="-1.442214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.121902" y3="2.474211" z3="1.028722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.43524" y3="-0.398346" z3="-1.473274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.12118" y3="0.945566" z3="-0.686162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.330679" y3="-0.292172" z3="1.395996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.674476" y3="-2.23099" z3="0.202283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.431671" y3="-1.487305" z3="0.593481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.572643" y3="0.585826" z3="-0.108269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.940964" y3="0.081465" z3="1.14257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.257327" y3="0.162008" z3="-1.253174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.699761" y3="0.06627" z3="0.173453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.676714" y3="-1.271631" z3="0.104406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.982159" y3="-0.834492" z3="1.249677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.297023" y3="-0.75395" z3="-1.151103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.921066" y3="-0.645616" z3="-0.257493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.622389" y3="-1.1266" z3="-1.817801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.411792" y3="0.413456" z3="2.027271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.985047" y3="0.567098" z3="-2.222024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.267281" y3="-1.218596" z3="2.225455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.828765" y3="-1.072243" z3="-2.043683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.123903" y3="-2.307281" z3="1.104988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.341809" y3="-2.251045" z3="-0.557324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.888918" y3="-0.801128" z3="-2.823085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.433399" y3="-2.203951" z3="-1.806187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.432784" y3="-0.899735" z3="-1.118969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2184,1.7547,-.2698;2.4352,-1.4428,1.9633;-.553,2.6023,-1.4422;-.1219,2.4742,1.0287;3.4352,-.3983,-1.4733;1.1212,.9456,-.6862;1.3307,-.2922,1.396;-4.6745,-2.231,.2023;3.4317,-1.4873,.5935;-1.5726,.5858,-.1083;-1.941,.0815,1.1426;-2.2573,.162,-1.2532;1.6998,.0663,.1735;-3.6767,-1.2716,.1044;-2.9822,-.8345,1.2497;-3.297,-.754,-1.1511;2.9211,-.6456,-.2575;4.6224,-1.1266,-1.8178;-1.4118,.4135,2.0273;-1.985,.5671,-2.222;-3.2673,-1.2186,2.2255;-3.8288,-1.0722,-2.0437;-5.1239,-2.3073,1.105;-5.3418,-2.251,-.5573;4.8889,-.8011,-2.8231;4.4334,-2.204,-1.8062;5.4328,-.8997,-1.119;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.717237 0.000000 1.484874 6.073664 0.000000 1.487679 4.770223 2.511534 0.000000 4.408309 3.728389 4.991097 5.211989 0.000000 1.619439 3.801367 2.473722 2.612056 2.789359 0.000000 3.060125 1.692826 4.470083 3.146070 3.559939 2.431310 0.000000 5.997098 7.366773 6.561332 6.599079 8.481366 6.668543 6.422293 0.000000 4.957732 1.694499 6.061899 5.339562 2.336090 3.590922 2.546869 8.149585 0.000000 1.796199 4.946634 2.623942 2.638825 5.283061 2.778499 3.385702 4.201459 5.462004 0.000000 2.785995 4.706112 3.868067 3.007854 5.998036 3.669831 3.302647 3.701847 5.623856 1.398085 0.000000 2.767828 5.911046 2.982490 3.887593 5.724314 3.514225 4.483098 3.699648 6.204440 1.399722 2.417884 0.000000 2.593595 2.453892 3.757233 3.138172 2.437102 1.358991 1.326391 6.775628 2.364219 3.325348 3.767532 4.207491 0.000000 4.610709 6.390601 5.211194 5.246178 7.337002 5.344225 5.263224 1.387616 7.128454 2.814692 2.433409 2.431666 5.540869 0.000000 4.080579 5.497881 4.995827 4.379202 6.984819 4.873753 4.349264 2.431291 6.480276 2.418276 1.390876 2.789741 4.887741 1.408951 0.000000 4.067910 6.559867 4.344934 5.025342 6.749342 4.756579 5.302507 2.431188 6.989757 2.419915 2.792445 1.389375 5.234029 1.410128 2.422679 0.000000 3.951972 2.409026 4.901199 4.543932 1.342997 2.440329 2.321267 7.772841 1.301274 4.661774 5.111571 5.334735 1.477863 6.637286 6.095515 6.282905 0.000000 5.842229 4.379547 6.389884 6.601276 1.434704 4.222908 4.675481 9.577689 2.713337 6.650814 7.300742 7.022095 3.732263 8.520037 8.205115 7.956158 2.358052 0.000000 2.915428 4.271874 4.191147 2.628237 6.033784 3.749907 2.901304 4.579168 5.397016 2.148515 1.083022 3.396980 3.638535 3.415670 2.151297 3.875435 5.011529 7.318995 0.000000 2.888346 6.410515 2.607816 4.204253 5.556277 3.485793 4.982213 4.575979 6.441154 2.153691 3.399746 1.084853 4.423454 3.413933 3.874454 2.147864 5.422176 6.833024 4.290540 0.000000 4.935841 5.712874 5.951300 4.996239 7.699168 5.693830 4.763139 2.664276 6.900109 3.402059 2.149863 3.876458 5.525676 2.160856 1.086726 3.408508 6.692456 8.865849 2.479054 4.961139 0.000000 4.916597 7.445123 4.959258 5.979787 7.317463 5.515104 6.249781 2.665012 7.735686 3.403690 3.879052 2.148882 6.064363 2.162675 3.408737 1.086627 6.995191 8.454347 4.962029 2.473568 4.308390 0.000000 6.515650 7.656599 7.175291 6.920152 9.140591 7.265693 6.768085 1.011277 8.609986 4.738513 3.979776 4.458202 7.284497 2.041591 2.603288 3.292458 8.327005 10.243384 4.693909 5.402174 2.426464 3.621717 0.000000 6.509833 8.215108 6.875324 7.217411 9.017097 7.211459 7.223208 1.011305 8.881532 4.738786 4.460491 3.977569 7.449006 2.041979 3.292388 2.602886 8.422731 10.106356 5.405990 4.688390 3.621254 2.426549 1.677476 0.000000 6.255908 5.416812 6.565427 7.118468 2.024204 4.670464 5.542630 10.131923 3.777212 7.144623 7.946866 7.379775 4.461204 9.064305 8.862413 8.355081 3.237112 1.089755 8.043638 7.034536 9.601334 8.756652 10.860702 10.578454 0.000000 6.298481 4.333715 6.935188 7.118475 2.089823 4.705817 4.851366 9.326740 2.697304 6.836544 7.385852 7.118245 4.067635 8.384123 8.136598 7.892469 2.667211 1.093863 7.464079 7.003433 8.747887 8.342692 9.991378 9.854774 1.791505 0.000000 6.301050 4.333687 6.942522 6.844752 2.089762 4.709819 4.849892 10.279818 2.698551 7.232180 7.774927 7.764221 4.066815 9.198800 8.742198 8.731083 2.667480 1.093880 7.646667 7.641501 9.326198 9.309197 10.879835 10.873515 1.791514 1.781016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5287993 0.2187961 0.1935998</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.21869" y3="1.751586" z3="-0.273519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.439267" y3="-1.437047" z3="1.966399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.55348" y3="2.597778" z3="-1.446693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.120259" y3="2.471811" z3="1.02448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.437039" y3="-0.400117" z3="-1.472803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.120245" y3="0.940893" z3="-0.689752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.332202" y3="-0.290292" z3="1.395966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.677444" y3="-2.229794" z3="0.202257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.43597" y3="-1.483274" z3="0.596828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.574124" y3="0.58511" z3="-0.109673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.938088" y3="0.076233" z3="1.14072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.263775" y3="0.166279" z3="-1.253532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.700666" y3="0.065418" z3="0.172439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.679494" y3="-1.271224" z3="0.104113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.979893" y3="-0.838814" z3="1.248332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.304057" y3="-0.748829" z3="-1.150929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.923326" y3="-0.645097" z3="-0.256471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.625842" y3="-1.126711" z3="-1.814953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.405248" y3="0.404606" z3="2.024612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.995142" y3="0.575416" z3="-2.22164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.262058" y3="-1.225975" z3="2.223779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.839694" y3="-1.063144" z3="-2.042603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.123039" y3="-2.309353" z3="1.106532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.347553" y3="-2.246573" z3="-0.554922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.892409" y3="-0.802717" z3="-2.820696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.438856" y3="-2.204387" z3="-1.80131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.435214" y3="-0.896781" z3="-1.115961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2187,1.7516,-.2735;2.4393,-1.437,1.9664;-.5535,2.5978,-1.4467;-.1203,2.4718,1.0245;3.437,-.4001,-1.4728;1.1202,.9409,-.6898;1.3322,-.2903,1.396;-4.6774,-2.2298,.2023;3.436,-1.4833,.5968;-1.5741,.5851,-.1097;-1.9381,.0762,1.1407;-2.2638,.1663,-1.2535;1.7007,.0654,.1724;-3.6795,-1.2712,.1041;-2.9799,-.8388,1.2483;-3.3041,-.7488,-1.1509;2.9233,-.6451,-.2565;4.6258,-1.1267,-1.815;-1.4052,.4046,2.0246;-1.9951,.5754,-2.2216;-3.2621,-1.226,2.2238;-3.8397,-1.0631,-2.0426;-5.123,-2.3094,1.1065;-5.3476,-2.2466,-.5549;4.8924,-.8027,-2.8207;4.4389,-2.2044,-1.8013;5.4352,-.8968,-1.116;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.716922 0.000000 1.484743 6.073347 0.000000 1.487688 4.766294 2.512021 0.000000 4.408227 3.728121 4.991222 5.209488 0.000000 1.619636 3.801257 2.473779 2.611734 2.789088 0.000000 3.059692 1.692936 4.469615 3.142747 3.559809 2.431247 0.000000 5.996518 7.374836 6.559845 6.599172 8.485185 6.667993 6.426698 0.000000 4.957658 1.694485 6.061904 5.335949 2.335938 3.590885 2.547090 8.157234 0.000000 1.795748 4.950404 2.623007 2.638118 5.285882 2.778974 3.388216 4.201378 5.466114 0.000000 2.786253 4.704571 3.869113 3.009453 5.995782 3.667651 3.300649 3.701695 5.622133 1.398181 0.000000 2.766948 5.920913 2.979028 3.885806 5.733076 3.517026 4.489917 3.699497 6.215461 1.399805 2.417980 0.000000 2.593448 2.453818 3.757075 3.135677 2.436911 1.358941 1.326391 6.778581 2.364283 3.327749 3.765397 4.214304 0.000000 4.610548 6.398034 5.210196 5.246479 7.341017 5.344266 5.267657 1.387225 7.135655 2.815007 2.433658 2.431846 5.544132 0.000000 4.080496 5.499163 4.996079 4.380395 6.983842 4.871823 4.349349 2.431209 6.480979 2.418249 1.390773 2.789689 4.887004 1.409134 0.000000 4.067114 6.570932 4.341996 5.024092 6.757779 4.758392 5.309598 2.431164 7.001574 2.419975 2.792536 1.389293 5.240377 1.410312 2.422733 0.000000 3.951791 2.408869 4.901127 4.540855 1.342900 2.440123 2.321231 7.777750 1.301332 4.664978 5.109384 5.344014 1.477733 6.642236 6.095076 6.292148 0.000000 5.842098 4.379045 6.390055 6.598274 1.434663 4.222591 4.675218 9.583165 2.712862 6.654163 7.298510 7.032342 3.731964 8.525392 8.204499 7.966619 2.357833 0.000000 2.916108 4.263258 4.193504 2.631502 6.027209 3.746131 2.893392 4.579116 5.388883 2.148552 1.083057 3.397072 3.632120 3.415980 2.151327 3.875558 5.004176 7.311720 0.000000 2.886925 6.422901 2.601707 4.201047 5.569651 3.490829 4.990766 4.575939 6.455923 2.153545 3.399692 1.084799 4.432912 3.414125 3.874337 2.147861 5.435335 6.848362 4.290432 0.000000 4.936036 5.711033 5.952297 4.998284 7.695756 5.691094 4.761092 2.664117 6.897590 3.402080 2.149804 3.876420 5.523071 2.160853 1.086741 3.408531 6.689397 8.862289 2.479153 4.961031 0.000000 4.915693 7.459038 4.955468 5.978053 7.329060 5.517913 6.258560 2.665013 7.751026 3.403788 3.879154 2.148868 6.072533 2.162718 3.408788 1.086639 7.007387 8.468835 4.962163 2.473723 4.308386 0.000000 6.515244 7.660859 7.174940 6.920555 9.141832 7.264251 6.769825 1.011236 8.613876 4.738341 3.979461 4.458032 7.285260 2.041171 2.603011 3.292425 8.328957 10.245702 4.693657 5.402070 2.425944 3.621749 0.000000 6.509201 8.224777 6.873582 7.216805 9.023356 7.211833 7.228563 1.011260 8.891537 4.738718 4.460391 3.977386 7.453304 2.041581 3.292313 2.602756 8.429783 10.114859 5.405970 4.688308 3.621062 2.426384 1.677729 0.000000 6.255870 5.416323 6.565741 7.115810 2.024105 4.670152 5.542372 10.136906 3.776750 7.147850 7.944876 7.389582 4.460912 9.069263 8.861796 8.364991 3.236878 1.089747 8.037110 7.049573 9.597979 8.770569 10.862885 10.586561 0.000000 6.298937 4.333913 6.936134 7.116000 2.089724 4.705478 4.851560 9.333908 2.697564 6.840969 7.383914 7.130595 4.067602 8.391009 8.136519 7.905337 2.667347 1.093863 7.456412 7.021418 8.744295 8.360326 9.994819 9.865549 1.791518 0.000000 6.300015 4.332266 6.941597 6.840481 2.089668 4.709316 4.848950 10.284963 2.697146 7.234600 7.772062 7.773252 4.066036 9.203624 8.741125 8.740593 2.666767 1.093865 7.638634 7.655068 9.322272 9.322567 10.881707 10.881395 1.791537 1.781086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5295896 0.2185354 0.1934198</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.218807" y3="1.751629" z3="-0.274134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.439903" y3="-1.43508" z3="1.967812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.553458" y3="2.597288" z3="-1.447714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.120642" y3="2.472297" z3="1.02364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.436623" y3="-0.400841" z3="-1.472521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.120209" y3="0.940739" z3="-0.689888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.332643" y3="-0.288735" z3="1.396846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.677064" y3="-2.230218" z3="0.201819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.436218" y3="-1.482389" z3="0.597988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.574143" y3="0.585247" z3="-0.110047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.936971" y3="0.075033" z3="1.14015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.264943" y3="0.167634" z3="-1.253698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.700769" y3="0.065948" z3="0.172916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.679273" y3="-1.271448" z3="0.10374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.978628" y3="-0.840142" z3="1.247755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.305066" y3="-0.74761" z3="-1.15109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.923337" y3="-0.644855" z3="-0.255792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.625381" y3="-1.127565" z3="-1.814589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.403583" y3="0.40276" z3="2.023969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.997278" y3="0.57801" z3="-2.221541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.260015" y3="-1.228222" z3="2.223074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.841596" y3="-1.060943" z3="-2.04258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.121748" y3="-2.310768" z3="1.106481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.347928" y3="-2.246185" z3="-0.554743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.89179" y3="-0.803976" z3="-2.820506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.438397" y3="-2.205237" z3="-1.800518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.434871" y3="-0.89737" z3="-1.115828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2188,1.7516,-.2741;2.4399,-1.4351,1.9678;-.5535,2.5973,-1.4477;-.1206,2.4723,1.0236;3.4366,-.4008,-1.4725;1.1202,.9407,-.6899;1.3326,-.2887,1.3968;-4.6771,-2.2302,.2018;3.4362,-1.4824,.598;-1.5741,.5852,-.11;-1.937,.075,1.1401;-2.2649,.1676,-1.2537;1.7008,.0659,.1729;-3.6793,-1.2714,.1037;-2.9786,-.8401,1.2478;-3.3051,-.7476,-1.1511;2.9233,-.6449,-.2558;4.6254,-1.1276,-1.8146;-1.4036,.4028,2.024;-1.9973,.578,-2.2215;-3.26,-1.2282,2.2231;-3.8416,-1.0609,-2.0426;-5.1217,-2.3108,1.1065;-5.3479,-2.2462,-.5547;4.8918,-.804,-2.8205;4.4384,-2.2052,-1.8005;5.4349,-.8974,-1.1158;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.717010 0.000000 1.484729 6.073387 0.000000 1.487688 4.766073 2.512080 0.000000 4.408109 3.728136 4.991005 5.209595 0.000000 1.619678 3.801248 2.473785 2.611812 2.788929 0.000000 3.059781 1.692966 4.469679 3.142391 3.559855 2.431295 0.000000 5.996474 7.375785 6.559718 6.599244 8.484218 6.667719 6.427599 0.000000 4.957688 1.694491 6.061861 5.335913 2.335970 3.590831 2.547157 8.157300 0.000000 1.795635 4.950938 2.622872 2.637967 5.285497 2.778870 3.388802 4.201455 5.466273 0.000000 2.786262 4.703456 3.869485 3.009900 5.993998 3.666719 3.299787 3.701724 5.620556 1.398197 0.000000 2.766814 5.923040 2.978261 3.885327 5.734013 3.517787 4.491802 3.699534 6.217278 1.399837 2.417984 0.000000 2.593481 2.453785 3.757081 3.135568 2.436913 1.358948 1.326395 6.778640 2.364279 3.327880 3.764143 4.215737 0.000000 4.610489 6.398895 5.210071 5.246494 7.340199 5.344028 5.268506 1.387245 7.135754 2.815066 2.433675 2.431856 5.544210 0.000000 4.080446 5.498447 4.996291 4.380704 6.982001 4.870981 4.348947 2.431251 6.479577 2.418251 1.390746 2.789664 4.886004 1.409148 0.000000 4.066970 6.573038 4.341391 5.023725 6.758249 4.758811 5.311392 2.431228 7.003147 2.419994 2.792526 1.389264 5.241493 1.410331 2.422721 0.000000 3.951778 2.408855 4.901048 4.540859 1.342920 2.440045 2.321281 7.777460 1.301326 4.664946 5.107787 5.345485 1.477737 6.642013 6.093602 6.293260 0.000000 5.841996 4.379206 6.389796 6.598431 1.434672 4.222448 4.675369 9.582131 2.713031 6.653818 7.296656 7.033399 3.732025 8.524551 8.202531 7.967219 2.357925 0.000000 2.916234 4.260657 4.194193 2.632410 6.024849 3.744859 2.891087 4.579136 5.386174 2.148585 1.083071 3.397106 3.629992 3.415994 2.151297 3.875562 5.001705 7.309229 0.000000 2.886648 6.425869 2.600175 4.200154 5.571935 3.492314 4.993231 4.576033 6.458937 2.153487 3.399646 1.084792 4.435221 3.414167 3.874302 2.147893 5.438017 6.850855 4.290401 0.000000 4.936042 5.709379 5.952702 4.998815 7.693305 5.690000 4.760021 2.664113 6.895290 3.402101 2.149801 3.876407 5.521539 2.160838 1.086753 3.408519 6.687222 8.859589 2.479130 4.961007 0.000000 4.915544 7.461934 4.954632 5.977541 7.330292 5.518697 6.260888 2.665059 7.753502 3.403818 3.879151 2.148854 6.074217 2.162719 3.408779 1.086646 7.009284 8.470308 4.962173 2.473804 4.308367 0.000000 6.515213 7.660763 7.175109 6.920667 9.140283 7.263694 6.769940 1.011259 8.612987 4.738390 3.979445 4.458055 7.284713 2.041178 2.603010 3.292479 8.327931 10.243981 4.693588 5.402136 2.425847 3.621800 0.000000 6.509158 8.226268 6.873396 7.216639 9.023078 7.211902 7.229823 1.011286 8.892322 4.738799 4.460420 3.977418 7.453829 2.041598 3.292345 2.602814 8.430151 10.114614 5.405970 4.688406 3.621035 2.426416 1.677794 0.000000 6.255663 5.416459 6.565353 7.115890 2.024127 4.669945 5.542477 10.135659 3.776908 7.147364 7.943011 7.390381 4.460936 9.068233 8.859770 8.365319 3.236955 1.089748 8.034728 7.051801 9.595290 8.771729 10.861058 10.586098 0.000000 6.298904 4.334447 6.935945 7.116181 2.089732 4.705426 4.851991 9.332824 2.698092 6.840697 7.381902 7.131921 4.067841 8.390156 8.134354 7.906178 2.667653 1.093864 7.453662 7.024361 8.741246 8.362194 9.992904 9.865383 1.791501 0.000000 6.299978 4.332183 6.941388 6.840739 2.089681 4.709181 4.848942 10.284159 2.697041 7.234365 7.770396 7.774342 4.066001 9.202984 8.739381 8.741291 2.666689 1.093861 7.636303 7.657428 9.319805 9.324081 10.880191 10.881309 1.791532 1.781089 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5295498 0.2185322 0.1934254</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.218974" y3="1.751925" z3="-0.274629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.44029" y3="-1.433275" z3="1.9690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.553465" y3="2.597258" z3="-1.448495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.121097" y3="2.47298" z3="1.022947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.436094" y3="-0.401548" z3="-1.472347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.120114" y3="0.940906" z3="-0.689954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.332983" y3="-0.287172" z3="1.397581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.676446" y3="-2.23072" z3="0.201416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.436184" y3="-1.481636" z3="0.598909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.574193" y3="0.58551" z3="-0.11048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.935832" y3="0.073996" z3="1.139538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.26603" y3="0.168945" z3="-1.25391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.700745" y3="0.066578" z3="0.173283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.678902" y3="-1.271671" z3="0.103387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.977256" y3="-0.841426" z3="1.247183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.30596" y3="-0.746492" z3="-1.151254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.923113" y3="-0.644697" z3="-0.255314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.624786" y3="-1.128513" z3="-1.814095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.401715" y3="0.400914" z3="2.023216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.999272" y3="0.580372" z3="-2.221556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.257704" y3="-1.230529" z3="2.222369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.843322" y3="-1.058965" z3="-2.042549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.120271" y3="-2.312201" z3="1.106426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.348077" y3="-2.245903" z3="-0.554492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.891217" y3="-0.805348" z3="-2.82014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.437695" y3="-2.206168" z3="-1.799615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.434298" y3="-0.89812" z3="-1.115425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.219,1.7519,-.2746;2.4403,-1.4333,1.969;-.5535,2.5973,-1.4485;-.1211,2.473,1.0229;3.4361,-.4015,-1.4723;1.1201,.9409,-.69;1.333,-.2872,1.3976;-4.6764,-2.2307,.2014;3.4362,-1.4816,.5989;-1.5742,.5855,-.1105;-1.9358,.074,1.1395;-2.266,.1689,-1.2539;1.7007,.0666,.1733;-3.6789,-1.2717,.1034;-2.9773,-.8414,1.2472;-3.306,-.7465,-1.1513;2.9231,-.6447,-.2553;4.6248,-1.1285,-1.8141;-1.4017,.4009,2.0232;-1.9993,.5804,-2.2216;-3.2577,-1.2305,2.2224;-3.8433,-1.059,-2.0425;-5.1203,-2.3122,1.1064;-5.3481,-2.2459,-.5545;4.8912,-.8053,-2.8201;4.4377,-2.2062,-1.7996;5.4343,-.8981,-1.1154;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.717103 0.000000 1.484733 6.073470 0.000000 1.487684 4.765978 2.512054 0.000000 4.408117 3.728130 4.990991 5.209896 0.000000 1.619693 3.801267 2.473814 2.611874 2.788921 0.000000 3.059865 1.692986 4.469762 3.142155 3.559866 2.431315 0.000000 5.996427 7.376192 6.559767 6.599311 8.482962 6.667373 6.428175 0.000000 4.957738 1.694489 6.061892 5.336014 2.335955 3.590829 2.547170 8.156831 0.000000 1.795575 4.951344 2.622842 2.637932 5.285068 2.778739 3.389321 4.201476 5.466279 0.000000 2.786201 4.702162 3.869845 3.010312 5.992134 3.665703 3.298816 3.701723 5.618793 1.398203 0.000000 2.766813 5.924839 2.977826 3.885022 5.734753 3.518515 4.493479 3.699523 6.218730 1.399857 2.417982 0.000000 2.593520 2.453790 3.757123 3.135572 2.436939 1.358955 1.326384 6.778417 2.364290 3.327917 3.762765 4.216950 0.000000 4.610437 6.399308 5.210116 5.246520 7.339157 5.343730 5.269077 1.387255 7.135410 2.815077 2.433664 2.431839 5.544042 0.000000 4.080380 5.497374 4.996598 4.381005 6.979999 4.870077 4.348331 2.431257 6.477835 2.418259 1.390737 2.789652 4.884816 1.409144 0.000000 4.066945 6.574728 4.341111 5.023494 6.758504 4.759227 5.312940 2.431230 7.004285 2.420011 2.792521 1.389250 5.242383 1.410327 2.422716 0.000000 3.951820 2.408848 4.901076 4.541044 1.342922 2.440051 2.321293 7.776719 1.301309 4.664777 5.106024 5.346626 1.477765 6.641413 6.091843 6.293998 0.000000 5.841994 4.379122 6.389782 6.598710 1.434663 4.222429 4.675327 9.580712 2.712943 6.653384 7.294634 7.034241 3.732014 8.523407 8.200298 7.967561 2.357873 0.000000 2.916196 4.257722 4.194786 2.633244 6.022234 3.743328 2.888504 4.579117 5.383114 2.148600 1.083071 3.397117 3.627574 3.415972 2.151271 3.875557 4.998914 7.306355 0.000000 2.886611 6.428472 2.599194 4.199560 5.573929 3.493761 4.995470 4.576057 6.461508 2.153454 3.399617 1.084791 4.437270 3.414174 3.874289 2.147918 5.440292 6.853062 4.290381 0.000000 4.935981 5.707227 5.953159 4.999289 7.690583 5.688765 4.758635 2.664106 6.892519 3.402115 2.149804 3.876398 5.519734 2.160830 1.086757 3.408511 6.684655 8.856472 2.479105 4.960997 0.000000 4.915541 7.464344 4.954193 5.977195 7.331250 5.519484 6.262931 2.665049 7.755460 3.403842 3.879149 2.148852 6.075644 2.162712 3.408773 1.086649 7.010740 8.471474 4.962171 2.473862 4.308354 0.000000 6.515147 7.660198 7.175383 6.920741 9.138492 7.263063 6.769786 1.011268 8.611639 4.738381 3.979407 4.458022 7.283928 2.041159 2.602979 3.292459 8.326519 10.241908 4.693522 5.402136 2.425798 3.621774 0.000000 6.509120 8.227214 6.873409 7.216473 9.022514 7.211907 7.230753 1.011295 8.892563 4.738802 4.460390 3.977397 7.454067 2.041587 3.292321 2.602806 8.430062 10.114008 5.405922 4.688436 3.620994 2.426401 1.677778 0.000000 6.255663 5.416382 6.565341 7.116182 2.024101 4.669937 5.542446 10.134183 3.776821 7.146906 7.941089 7.391110 4.460935 9.067051 8.857612 8.365546 3.236908 1.089746 8.032071 7.053890 9.592319 8.772750 10.859024 10.585438 0.000000 6.298941 4.334680 6.935984 7.116451 2.089728 4.705503 4.852200 9.331254 2.698312 6.840281 7.379676 7.132944 4.067996 8.388913 8.131851 7.906657 2.667773 1.093870 7.450479 7.026905 8.737700 8.363632 9.990547 9.864748 1.791493 0.000000 6.299934 4.331761 6.941320 6.841007 2.089689 4.709058 4.848633 10.282852 2.696644 7.233950 7.768442 7.775144 4.065812 9.201928 8.737241 8.741647 2.666471 1.093861 7.633455 7.659467 9.316774 9.325217 10.878197 10.880753 1.791534 1.781101 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5294686 0.2185466 0.1934397</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.218964" y3="1.751958" z3="-0.274559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.440188" y3="-1.433485" z3="1.968913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.553428" y3="2.597319" z3="-1.448415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.121091" y3="2.472996" z3="1.023029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.436036" y3="-0.401541" z3="-1.472371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.120108" y3="0.940918" z3="-0.689891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.332933" y3="-0.28728" z3="1.397577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.676394" y3="-2.230729" z3="0.201441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.436085" y3="-1.481784" z3="0.598814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.574172" y3="0.585552" z3="-0.110433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.935942" y3="0.074172" z3="1.1396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.265866" y3="0.16882" z3="-1.253896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.700704" y3="0.066527" z3="0.173302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.678851" y3="-1.271671" z3="0.103414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.977358" y3="-0.841263" z3="1.247238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.305778" y3="-0.746634" z3="-1.151248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.92307" y3="-0.644739" z3="-0.255338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.624748" y3="-1.128453" z3="-1.814185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.40196" y3="0.401231" z3="2.023308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.999005" y3="0.580137" z3="-2.221561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.257909" y3="-1.230248" z3="2.222441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.843032" y3="-1.059223" z3="-2.042568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.120299" y3="-2.312139" z3="1.106419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.347937" y3="-2.246022" z3="-0.554544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.891246" y3="-0.805122" z3="-2.820159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.437651" y3="-2.206109" z3="-1.799903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.434217" y3="-0.898188" z3="-1.115425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.219,1.752,-.2746;2.4402,-1.4335,1.9689;-.5534,2.5973,-1.4484;-.1211,2.473,1.023;3.436,-.4015,-1.4724;1.1201,.9409,-.6899;1.3329,-.2873,1.3976;-4.6764,-2.2307,.2014;3.4361,-1.4818,.5988;-1.5742,.5856,-.1104;-1.9359,.0742,1.1396;-2.2659,.1688,-1.2539;1.7007,.0665,.1733;-3.6789,-1.2717,.1034;-2.9774,-.8413,1.2472;-3.3058,-.7466,-1.1512;2.9231,-.6447,-.2553;4.6247,-1.1285,-1.8142;-1.402,.4012,2.0233;-1.999,.5801,-2.2216;-3.2579,-1.2302,2.2224;-3.843,-1.0592,-2.0426;-5.1203,-2.3121,1.1064;-5.3479,-2.246,-.5545;4.8912,-.8051,-2.8202;4.4377,-2.2061,-1.7999;5.4342,-.8982,-1.1154;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.717129 0.000000 1.484735 6.073487 0.000000 1.487686 4.766073 2.512052 0.000000 4.408099 3.728143 4.990947 5.209908 0.000000 1.619691 3.801269 2.473811 2.611883 2.788906 0.000000 3.059888 1.692993 4.469780 3.142228 3.559873 2.431314 0.000000 5.996420 7.375995 6.559795 6.599304 8.482870 6.667327 6.428044 0.000000 4.957746 1.694495 6.061884 5.336080 2.335965 3.590821 2.547177 8.156662 0.000000 1.795559 4.951291 2.622846 2.637921 5.285018 2.778705 3.389276 4.201485 5.466222 0.000000 2.786185 4.702267 3.869811 3.010254 5.992232 3.665750 3.298901 3.701727 5.618908 1.398202 0.000000 2.766809 5.924595 2.977900 3.885057 5.734521 3.518388 4.493294 3.699525 6.218462 1.399861 2.417980 0.000000 2.593527 2.453792 3.757124 3.135613 2.436945 1.358953 1.326380 6.778314 2.364291 3.327868 3.762843 4.216756 0.000000 4.610425 6.399134 5.210137 5.246511 7.339063 5.343678 5.268953 1.387260 7.135257 2.815081 2.433661 2.431837 5.543940 0.000000 4.080368 5.497395 4.996582 4.380964 6.980061 4.870099 4.348345 2.431261 6.477883 2.418264 1.390739 2.789652 4.884842 1.409141 0.000000 4.066936 6.574443 4.341170 5.023517 6.758274 4.759112 5.312735 2.431233 7.003990 2.420015 2.792518 1.389248 5.242187 1.410328 2.422715 0.000000 3.951823 2.408856 4.901062 4.541080 1.342925 2.440045 2.321301 7.776623 1.301309 4.664740 5.106142 5.346405 1.477772 6.641319 6.091913 6.293773 0.000000 5.841982 4.379175 6.389731 6.598728 1.434668 4.222421 4.675364 9.580657 2.712992 6.653359 7.294779 7.034017 3.732038 8.523347 8.200414 7.967340 2.357899 0.000000 2.916185 4.258080 4.194719 2.633134 6.022492 3.743465 2.888811 4.579119 5.383457 2.148600 1.083072 3.397118 3.627819 3.415967 2.151268 3.875555 4.999216 7.306674 0.000000 2.886612 6.428156 2.599321 4.199624 5.573567 3.493571 4.995236 4.576059 6.461133 2.153456 3.399615 1.084792 4.437005 3.414174 3.874290 2.147917 5.439961 6.852688 4.290383 0.000000 4.935965 5.707355 5.953122 4.999223 7.690727 5.688819 4.758721 2.664114 6.892676 3.402117 2.149803 3.876397 5.519822 2.160829 1.086756 3.408512 6.684812 8.856691 2.479097 4.960997 0.000000 4.915533 7.463974 4.954272 5.977232 7.330927 5.519335 6.262676 2.665050 7.755062 3.403844 3.879145 2.148848 6.075393 2.162713 3.408771 1.086649 7.010430 8.471141 4.962168 2.473858 4.308355 0.000000 6.515142 7.660085 7.175393 6.920734 9.138458 7.263043 6.769715 1.011269 8.611554 4.738392 3.979411 4.458030 7.283875 2.041167 2.602980 3.292469 8.326488 10.241922 4.693518 5.402147 2.425797 3.621785 0.000000 6.509117 8.226965 6.873447 7.216494 9.022344 7.211831 7.230593 1.011295 8.892319 4.738812 4.460396 3.977401 7.453924 2.041596 3.292326 2.602813 8.429899 10.113856 5.405923 4.688439 3.621003 2.426406 1.677793 0.000000 6.255636 5.416432 6.565269 7.116156 2.024116 4.669923 5.542477 10.134207 3.776869 7.146902 7.941243 7.390939 4.460957 9.067056 8.857762 8.365398 3.236935 1.089747 8.032366 7.053568 9.592563 8.772503 10.859104 10.585370 0.000000 6.298971 4.334833 6.935945 7.116538 2.089731 4.705529 4.852325 9.331227 2.698449 6.840299 7.379909 7.132710 4.068082 8.388886 8.132049 7.906422 2.667867 1.093870 7.450921 7.026486 8.738032 8.363249 9.990614 9.864595 1.791490 0.000000 6.299903 4.331731 6.941278 6.841003 2.089688 4.709027 4.848600 10.282716 2.696615 7.233879 7.768518 7.774892 4.065786 9.201797 8.737277 8.741382 2.666429 1.093859 7.633705 7.659097 9.316902 9.324852 10.878127 10.880537 1.791535 1.781098 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5294541 0.2185522 0.1934433</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.218963" y3="1.751955" z3="-0.274546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.440173" y3="-1.433526" z3="1.968889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.553418" y3="2.59734" z3="-1.448388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.121065" y3="2.472984" z3="1.023046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.436011" y3="-0.401575" z3="-1.472405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.120085" y3="0.940898" z3="-0.689899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.332911" y3="-0.287321" z3="1.397551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.676389" y3="-2.230731" z3="0.201461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.436051" y3="-1.481834" z3="0.598773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.574175" y3="0.585561" z3="-0.110429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.935975" y3="0.074222" z3="1.139612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.265838" y3="0.168783" z3="-1.253894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.700684" y3="0.066499" z3="0.173282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.678849" y3="-1.271666" z3="0.103431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.977388" y3="-0.841219" z3="1.247257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.305745" y3="-0.746676" z3="-1.151241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.923042" y3="-0.644784" z3="-0.255376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.624772" y3="-1.128421" z3="-1.814192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.402017" y3="0.401313" z3="2.023323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.998951" y3="0.580061" z3="-2.22157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.257954" y3="-1.230173" z3="2.222467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.842972" y3="-1.059301" z3="-2.042563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.120319" y3="-2.312099" z3="1.10643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.347929" y3="-2.246016" z3="-0.554528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.891345" y3="-0.804978" z3="-2.820111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.4377" y3="-2.206084" z3="-1.800043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.434174" y3="-0.898213" z3="-1.115338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.219,1.752,-.2745;2.4402,-1.4335,1.9689;-.5534,2.5973,-1.4484;-.1211,2.473,1.023;3.436,-.4016,-1.4724;1.1201,.9409,-.6899;1.3329,-.2873,1.3976;-4.6764,-2.2307,.2015;3.4361,-1.4818,.5988;-1.5742,.5856,-.1104;-1.936,.0742,1.1396;-2.2658,.1688,-1.2539;1.7007,.0665,.1733;-3.6788,-1.2717,.1034;-2.9774,-.8412,1.2473;-3.3057,-.7467,-1.1512;2.923,-.6448,-.2554;4.6248,-1.1284,-1.8142;-1.402,.4013,2.0233;-1.999,.5801,-2.2216;-3.258,-1.2302,2.2225;-3.843,-1.0593,-2.0426;-5.1203,-2.3121,1.1064;-5.3479,-2.246,-.5545;4.8913,-.805,-2.8201;4.4377,-2.2061,-1.8;5.4342,-.8982,-1.1153;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.717128 0.000000 1.484736 6.073488 0.000000 1.487687 4.766065 2.512048 0.000000 4.408106 3.728153 4.990953 5.209910 0.000000 1.619686 3.801274 2.473807 2.611881 2.788918 0.000000 3.059880 1.692998 4.469774 3.142225 3.559878 2.431309 0.000000 5.996417 7.375961 6.559814 6.599312 8.482846 6.667298 6.427999 0.000000 4.957743 1.694499 6.061881 5.336072 2.335966 3.590823 2.547176 8.156617 0.000000 1.795553 4.951290 2.622849 2.637928 5.285015 2.778685 3.389259 4.201489 5.466211 0.000000 2.786173 4.702306 3.869798 3.010240 5.992266 3.665752 3.298918 3.701731 5.618940 1.398202 0.000000 2.766813 5.924548 2.977935 3.885080 5.734469 3.518341 4.493238 3.699525 6.218397 1.399862 2.417979 0.000000 2.593522 2.453799 3.757119 3.135608 2.436953 1.358952 1.326379 6.778283 2.364293 3.327855 3.762863 4.216703 0.000000 4.610419 6.399106 5.210151 5.246515 7.339042 5.343648 5.268911 1.387265 7.135218 2.815080 2.433659 2.431836 5.543910 0.000000 4.080361 5.497413 4.996581 4.380958 6.980082 4.870092 4.348342 2.431263 6.477896 2.418267 1.390741 2.789653 4.884847 1.409137 0.000000 4.066936 6.574386 4.341202 5.023536 6.758218 4.759066 5.312671 2.431232 7.003915 2.420016 2.792517 1.389248 5.242131 1.410327 2.422715 0.000000 3.951825 2.408866 4.901063 4.541082 1.342925 2.440051 2.321306 7.776585 1.301308 4.664732 5.106173 5.346345 1.477779 6.641286 6.091927 6.293706 0.000000 5.841990 4.379186 6.389738 6.598712 1.434669 4.222433 4.675370 9.580686 2.712998 6.653382 7.294841 7.034001 3.732047 8.523374 8.200475 7.967329 2.357901 0.000000 2.916171 4.258171 4.194692 2.633100 6.022563 3.743491 2.888882 4.579121 5.383539 2.148600 1.083071 3.397118 3.627879 3.415963 2.151269 3.875553 4.999293 7.306764 0.000000 2.886623 6.428087 2.599382 4.199660 5.573479 3.493508 4.995167 4.576058 6.461037 2.153458 3.399615 1.084793 4.436931 3.414174 3.874292 2.147917 5.439869 6.852632 4.290384 0.000000 4.935952 5.707390 5.953112 4.999205 7.690762 5.688818 4.758729 2.664121 6.892708 3.402117 2.149802 3.876397 5.519837 2.160830 1.086755 3.408512 6.684841 8.856768 2.479093 4.960998 0.000000 4.915536 7.463894 4.954315 5.977257 7.330844 5.519278 6.262596 2.665047 7.754958 3.403844 3.879144 2.148847 6.075320 2.162713 3.408770 1.086648 7.010336 8.471105 4.962166 2.473857 4.308356 0.000000 6.515131 7.660077 7.175394 6.920731 9.138451 7.263018 6.769687 1.011268 8.611535 4.738388 3.979407 4.458023 7.283858 2.041163 2.602974 3.292462 8.326471 10.241969 4.693513 5.402140 2.425801 3.621778 0.000000 6.509105 8.226925 6.873458 7.216496 9.022309 7.211792 7.230541 1.011295 8.892265 4.738804 4.460386 3.977393 7.453883 2.041592 3.292316 2.602807 8.429851 10.113878 5.405912 4.688432 3.620999 2.426404 1.677782 0.000000 6.255643 5.416442 6.565275 7.116119 2.024115 4.669934 5.542481 10.134309 3.776875 7.146953 7.941329 7.390976 4.460963 9.067145 8.857865 8.365454 3.236934 1.089747 8.032459 7.053564 9.592677 8.772546 10.859216 10.585471 0.000000 6.299026 4.334952 6.935979 7.116590 2.089732 4.705580 4.852419 9.331304 2.698548 6.840374 7.380048 7.132720 4.068157 8.388964 8.132185 7.906437 2.667929 1.093871 7.451104 7.026433 8.738196 8.363220 9.990724 9.864656 1.791488 0.000000 6.299864 4.331635 6.941259 6.840931 2.089690 4.709002 4.848521 10.282658 2.696532 7.233837 7.768496 7.774823 4.065730 9.201742 8.737248 8.741307 2.666374 1.093858 7.633707 7.659007 9.316879 9.324760 10.878082 10.880479 1.791537 1.781098 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5294527 0.2185529 0.1934439</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.218961" y3="1.751953" z3="-0.274545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.440148" y3="-1.433596" z3="1.968845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.553418" y3="2.597335" z3="-1.44839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.121064" y3="2.472986" z3="1.023045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.435995" y3="-0.401586" z3="-1.472424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.12009" y3="0.940898" z3="-0.689895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.332907" y3="-0.287352" z3="1.397537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.676399" y3="-2.230711" z3="0.201481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.436036" y3="-1.481877" z3="0.598732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.574173" y3="0.585561" z3="-0.110424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.935996" y3="0.074256" z3="1.139624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.265813" y3="0.168753" z3="-1.253891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.700675" y3="0.066476" z3="0.173271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.678853" y3="-1.271655" z3="0.103446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.977414" y3="-0.841181" z3="1.247274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.305725" y3="-0.746701" z3="-1.151233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.923028" y3="-0.644811" z3="-0.2554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.624787" y3="-1.128391" z3="-1.814192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.402047" y3="0.401359" z3="2.023335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.998906" y3="0.580001" z3="-2.221574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.257995" y3="-1.230111" z3="2.222489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.842934" y3="-1.05935" z3="-2.042558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.120333" y3="-2.312079" z3="1.106447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.34792" y3="-2.246028" z3="-0.554522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.891411" y3="-0.804876" z3="-2.820074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.437728" y3="-2.206057" z3="-1.800128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.434145" y3="-0.898217" z3="-1.115276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.219,1.752,-.2745;2.4401,-1.4336,1.9688;-.5534,2.5973,-1.4484;-.1211,2.473,1.023;3.436,-.4016,-1.4724;1.1201,.9409,-.6899;1.3329,-.2874,1.3975;-4.6764,-2.2307,.2015;3.436,-1.4819,.5987;-1.5742,.5856,-.1104;-1.936,.0743,1.1396;-2.2658,.1688,-1.2539;1.7007,.0665,.1733;-3.6789,-1.2717,.1034;-2.9774,-.8412,1.2473;-3.3057,-.7467,-1.1512;2.923,-.6448,-.2554;4.6248,-1.1284,-1.8142;-1.402,.4014,2.0233;-1.9989,.58,-2.2216;-3.258,-1.2301,2.2225;-3.8429,-1.0594,-2.0426;-5.1203,-2.3121,1.1064;-5.3479,-2.246,-.5545;4.8914,-.8049,-2.8201;4.4377,-2.2061,-1.8001;5.4341,-.8982,-1.1153;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.717137 0.000000 1.484737 6.073495 0.000000 1.487687 4.766102 2.512048 0.000000 4.408101 3.728147 4.990945 5.209914 0.000000 1.619686 3.801273 2.473808 2.611881 2.788912 0.000000 3.059888 1.693001 4.469781 3.142251 3.559874 2.431308 0.000000 5.996413 7.375921 6.559807 6.599304 8.482841 6.667304 6.427982 0.000000 4.957749 1.694501 6.061884 5.336099 2.335961 3.590823 2.547181 8.156602 0.000000 1.795552 4.951275 2.622848 2.637926 5.285006 2.778688 3.389253 4.201485 5.466205 0.000000 2.786171 4.702326 3.869789 3.010228 5.992287 3.665770 3.298940 3.701728 5.618972 1.398202 0.000000 2.766811 5.924493 2.977942 3.885084 5.734427 3.518329 4.493205 3.699521 6.218350 1.399861 2.417979 0.000000 2.593526 2.453798 3.757122 3.135625 2.436950 1.358951 1.326377 6.778270 2.364296 3.327847 3.762882 4.216667 0.000000 4.610416 6.399071 5.210146 5.246509 7.339036 5.343653 5.268896 1.387262 7.135205 2.815078 2.433658 2.431835 5.543897 0.000000 4.080360 5.497418 4.996574 4.380949 6.980101 4.870110 4.348353 2.431260 6.477920 2.418268 1.390742 2.789653 4.884859 1.409136 0.000000 4.066935 6.574327 4.341206 5.023538 6.758184 4.759061 5.312639 2.431228 7.003871 2.420016 2.792517 1.389248 5.242100 1.410327 2.422715 0.000000 3.951827 2.408863 4.901063 4.541099 1.342922 2.440050 2.321306 7.776574 1.301307 4.664724 5.106199 5.346302 1.477780 6.641275 6.091946 6.293668 0.000000 5.841985 4.379174 6.389730 6.598707 1.434669 4.222428 4.675363 9.580715 2.712984 6.653387 7.294879 7.033981 3.732043 8.523397 8.200520 7.967322 2.357894 0.000000 2.916170 4.258227 4.194682 2.633085 6.022599 3.743513 2.888930 4.579118 5.383597 2.148600 1.083071 3.397117 3.627915 3.415961 2.151269 3.875553 4.999338 7.306810 0.000000 2.886623 6.428015 2.599401 4.199670 5.573409 3.493482 4.995121 4.576054 6.460964 2.153458 3.399615 1.084792 4.436878 3.414172 3.874292 2.147916 5.439801 6.852581 4.290385 0.000000 4.935950 5.707414 5.953102 4.999192 7.690795 5.688838 4.758752 2.664122 6.892751 3.402116 2.149802 3.876398 5.519858 2.160830 1.086755 3.408513 6.684875 8.856827 2.479092 4.960998 0.000000 4.915534 7.463815 4.954322 5.977260 7.330792 5.519266 6.262553 2.665044 7.754892 3.403844 3.879144 2.148847 6.075277 2.162714 3.408770 1.086648 7.010280 8.471081 4.962166 2.473856 4.308357 0.000000 6.515131 7.660048 7.175392 6.920729 9.138452 7.263028 6.769679 1.011267 8.611530 4.738390 3.979409 4.458027 7.283851 2.041165 2.602974 3.292466 8.326468 10.242002 4.693514 5.402144 2.425801 3.621783 0.000000 6.509105 8.226873 6.873457 7.216497 9.022287 7.211794 7.230518 1.011294 8.892233 4.738806 4.460389 3.977394 7.453861 2.041595 3.292318 2.602807 8.429825 10.113889 5.405915 4.688432 3.621003 2.426404 1.677789 0.000000 6.255638 5.416431 6.565267 7.116098 2.024115 4.669931 5.542474 10.134386 3.776862 7.146978 7.941384 7.390991 4.460960 9.067209 8.857937 8.365492 3.236929 1.089747 8.032511 7.053549 9.592762 8.772575 10.859293 10.585535 0.000000 6.299048 4.334994 6.935982 7.116624 2.089731 4.705600 4.852464 9.331364 2.698583 6.840409 7.380131 7.132711 4.068190 8.389016 8.132274 7.906444 2.667957 1.093871 7.451205 7.026379 8.738310 8.363198 9.990793 9.864687 1.791488 0.000000 6.299829 4.331564 6.941237 6.840890 2.089689 4.708966 4.848457 10.282630 2.696464 7.233799 7.768478 7.774766 4.065683 9.201710 8.737232 8.741257 2.666329 1.093857 7.633695 7.658934 9.316872 9.324699 10.878054 10.880439 1.791538 1.781099 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5294532 0.2185537 0.1934438</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.218961" y3="1.751937" z3="-0.274559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.440165" y3="-1.43357" z3="1.968855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.553423" y3="2.597318" z3="-1.448403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.121055" y3="2.472971" z3="1.02303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.43601" y3="-0.401591" z3="-1.472425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.120087" y3="0.940881" z3="-0.689914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.33291" y3="-0.28735" z3="1.397527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.676423" y3="-2.230701" z3="0.201486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.436049" y3="-1.481868" z3="0.59874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.574178" y3="0.585546" z3="-0.110432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.935985" y3="0.07423" z3="1.139616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.265838" y3="0.16876" z3="-1.253893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.700681" y3="0.066472" z3="0.17326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.678871" y3="-1.271652" z3="0.103448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.97741" y3="-0.841199" z3="1.24727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.305756" y3="-0.746687" z3="-1.151231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.923041" y3="-0.644807" z3="-0.2554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.624813" y3="-1.128383" z3="-1.814179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.402015" y3="0.401315" z3="2.023321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.998942" y3="0.580017" z3="-2.221576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.257978" y3="-1.230138" z3="2.222485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.84298" y3="-1.059323" z3="-2.042551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.12035" y3="-2.312066" z3="1.106456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.34796" y3="-2.245992" z3="-0.554503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.891447" y3="-0.804863" z3="-2.820057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.437765" y3="-2.206052" z3="-1.80012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.43416" y3="-0.898205" z3="-1.115252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.219,1.7519,-.2746;2.4402,-1.4336,1.9689;-.5534,2.5973,-1.4484;-.1211,2.473,1.023;3.436,-.4016,-1.4724;1.1201,.9409,-.6899;1.3329,-.2873,1.3975;-4.6764,-2.2307,.2015;3.436,-1.4819,.5987;-1.5742,.5855,-.1104;-1.936,.0742,1.1396;-2.2658,.1688,-1.2539;1.7007,.0665,.1733;-3.6789,-1.2717,.1034;-2.9774,-.8412,1.2473;-3.3058,-.7467,-1.1512;2.923,-.6448,-.2554;4.6248,-1.1284,-1.8142;-1.402,.4013,2.0233;-1.9989,.58,-2.2216;-3.258,-1.2301,2.2225;-3.843,-1.0593,-2.0426;-5.1204,-2.3121,1.1065;-5.348,-2.246,-.5545;4.8914,-.8049,-2.8201;4.4378,-2.2061,-1.8001;5.4342,-.8982,-1.1153;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.717130 0.000000 1.484737 6.073490 0.000000 1.487687 4.766078 2.512048 0.000000 4.408104 3.728148 4.990953 5.209906 0.000000 1.619686 3.801273 2.473808 2.611879 2.788916 0.000000 3.059880 1.693000 4.469774 3.142234 3.559875 2.431308 0.000000 5.996416 7.375964 6.559804 6.599306 8.482877 6.667313 6.428002 0.000000 4.957746 1.694500 6.061884 5.336081 2.335962 3.590824 2.547180 8.156639 0.000000 1.795555 4.951284 2.622848 2.637930 5.285022 2.778692 3.389255 4.201484 5.466214 0.000000 2.786174 4.702318 3.869792 3.010236 5.992287 3.665767 3.298929 3.701729 5.618962 1.398202 0.000000 2.766813 5.924528 2.977934 3.885082 5.734469 3.518343 4.493223 3.699522 6.218387 1.399861 2.417980 0.000000 2.593523 2.453798 3.757121 3.135613 2.436951 1.358951 1.326377 6.778293 2.364295 3.327855 3.762877 4.216693 0.000000 4.610418 6.399106 5.210143 5.246511 7.339068 5.343662 5.268912 1.387263 7.135235 2.815077 2.433658 2.431835 5.543918 0.000000 4.080363 5.497427 4.996575 4.380955 6.980111 4.870110 4.348354 2.431261 6.477924 2.418267 1.390743 2.789654 4.884864 1.409136 0.000000 4.066938 6.574371 4.341200 5.023537 6.758230 4.759074 5.312662 2.431228 7.003915 2.420015 2.792518 1.389249 5.242129 1.410327 2.422716 0.000000 3.951826 2.408864 4.901065 4.541084 1.342922 2.440052 2.321306 7.776610 1.301307 4.664737 5.106195 5.346340 1.477780 6.641306 6.091954 6.293712 0.000000 5.841988 4.379175 6.389740 6.598695 1.434669 4.222432 4.675364 9.580763 2.712986 6.653406 7.294879 7.034030 3.732043 8.523438 8.200533 7.967379 2.357895 0.000000 2.916171 4.258183 4.194688 2.633097 6.022573 3.743498 2.888891 4.579120 5.383555 2.148600 1.083071 3.397117 3.627888 3.415962 2.151270 3.875554 4.999305 7.306781 0.000000 2.886625 6.428057 2.599389 4.199667 5.573463 3.493502 4.995144 4.576054 6.461012 2.153459 3.399617 1.084793 4.436910 3.414173 3.874293 2.147916 5.439849 6.852645 4.290385 0.000000 4.935953 5.707412 5.953105 4.999200 7.690795 5.688836 4.758745 2.664122 6.892743 3.402116 2.149802 3.876398 5.519857 2.160831 1.086755 3.408514 6.684873 8.856829 2.479093 4.960998 0.000000 4.915537 7.463870 4.954313 5.977258 7.330850 5.519283 6.262581 2.665044 7.754949 3.403843 3.879145 2.148848 6.075312 2.162714 3.408771 1.086648 7.010334 8.471154 4.962166 2.473856 4.308357 0.000000 6.515131 7.660083 7.175386 6.920728 9.138481 7.263034 6.769693 1.011267 8.611559 4.738386 3.979407 4.458024 7.283869 2.041163 2.602973 3.292463 8.326496 10.242042 4.693515 5.402140 2.425802 3.621779 0.000000 6.509104 8.226923 6.873448 7.216492 9.022335 7.211805 7.230541 1.011294 8.892281 4.738802 4.460386 3.977392 7.453890 2.041592 3.292315 2.602806 8.429871 10.113953 5.405912 4.688430 3.621000 2.426404 1.677783 0.000000 6.255642 5.416432 6.565279 7.116087 2.024114 4.669934 5.542475 10.134440 3.776863 7.147000 7.941388 7.391045 4.460959 9.067255 8.857956 8.365554 3.236928 1.089747 8.032487 7.053618 9.592769 8.772655 10.859338 10.585606 0.000000 6.299057 4.335010 6.935995 7.116620 2.089731 4.705606 4.852473 9.331424 2.698594 6.840434 7.380138 7.132769 4.068197 8.389068 8.132296 7.906512 2.667965 1.093871 7.451181 7.026451 8.738319 8.363283 9.990845 9.864765 1.791488 0.000000 6.299825 4.331551 6.941241 6.840869 2.089689 4.708967 4.848449 10.282667 2.696457 7.233808 7.768468 7.774806 4.065677 9.201740 8.737235 8.741303 2.666322 1.093857 7.633655 7.658988 9.316863 9.324761 10.878082 10.880491 1.791539 1.781099 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5294575 0.2185522 0.1934428</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.218961" y3="1.751937" z3="-0.274559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.440165" y3="-1.43357" z3="1.968855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.553423" y3="2.597318" z3="-1.448403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.121055" y3="2.472971" z3="1.02303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.43601" y3="-0.401591" z3="-1.472425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.120087" y3="0.940881" z3="-0.689914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.33291" y3="-0.28735" z3="1.397527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-4.676423" y3="-2.230701" z3="0.201486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.436049" y3="-1.481868" z3="0.59874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.574178" y3="0.585546" z3="-0.110432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.935985" y3="0.07423" z3="1.139616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.265838" y3="0.16876" z3="-1.253893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.700681" y3="0.066472" z3="0.17326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.678871" y3="-1.271652" z3="0.103448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.97741" y3="-0.841199" z3="1.24727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.305756" y3="-0.746687" z3="-1.151231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.923041" y3="-0.644807" z3="-0.2554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.624813" y3="-1.128383" z3="-1.814179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.402015" y3="0.401315" z3="2.023321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.998942" y3="0.580017" z3="-2.221576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-3.257978" y3="-1.230138" z3="2.222485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-3.84298" y3="-1.059323" z3="-2.042551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-5.12035" y3="-2.312066" z3="1.106456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.34796" y3="-2.245992" z3="-0.554503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.891447" y3="-0.804863" z3="-2.820057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="4.437765" y3="-2.206052" z3="-1.80012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.43416" y3="-0.898205" z3="-1.115252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C9H9N4O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.25129999999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.219,1.7519,-.2746;2.4402,-1.4336,1.9689;-.5534,2.5973,-1.4484;-.1211,2.473,1.023;3.436,-.4016,-1.4724;1.1201,.9409,-.6899;1.3329,-.2873,1.3975;-4.6764,-2.2307,.2015;3.436,-1.4819,.5987;-1.5742,.5855,-.1104;-1.936,.0742,1.1396;-2.2658,.1688,-1.2539;1.7007,.0665,.1733;-3.6789,-1.2717,.1034;-2.9774,-.8412,1.2473;-3.3058,-.7467,-1.1512;2.923,-.6448,-.2554;4.6248,-1.1284,-1.8142;-1.402,.4013,2.0233;-1.9989,.58,-2.2216;-3.258,-1.2301,2.2225;-3.843,-1.0593,-2.0426;-5.1204,-2.3121,1.1065;-5.348,-2.246,-.5545;4.8914,-.8049,-2.8201;4.4378,-2.2061,-1.8001;5.4342,-.8982,-1.1153;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.717130 0.000000 1.484737 6.073490 0.000000 1.487687 4.766078 2.512048 0.000000 4.408104 3.728148 4.990953 5.209906 0.000000 1.619686 3.801273 2.473808 2.611879 2.788916 0.000000 3.059880 1.693000 4.469774 3.142234 3.559875 2.431308 0.000000 5.996416 7.375964 6.559804 6.599306 8.482877 6.667313 6.428002 0.000000 4.957746 1.694500 6.061884 5.336081 2.335962 3.590824 2.547180 8.156639 0.000000 1.795555 4.951284 2.622848 2.637930 5.285022 2.778692 3.389255 4.201484 5.466214 0.000000 2.786174 4.702318 3.869792 3.010236 5.992287 3.665767 3.298929 3.701729 5.618962 1.398202 0.000000 2.766813 5.924528 2.977934 3.885082 5.734469 3.518343 4.493223 3.699522 6.218387 1.399861 2.417980 0.000000 2.593523 2.453798 3.757121 3.135613 2.436951 1.358951 1.326377 6.778293 2.364295 3.327855 3.762877 4.216693 0.000000 4.610418 6.399106 5.210143 5.246511 7.339068 5.343662 5.268912 1.387263 7.135235 2.815077 2.433658 2.431835 5.543918 0.000000 4.080363 5.497427 4.996575 4.380955 6.980111 4.870110 4.348354 2.431261 6.477924 2.418267 1.390743 2.789654 4.884864 1.409136 0.000000 4.066938 6.574371 4.341200 5.023537 6.758230 4.759074 5.312662 2.431228 7.003915 2.420015 2.792518 1.389249 5.242129 1.410327 2.422716 0.000000 3.951826 2.408864 4.901065 4.541084 1.342922 2.440052 2.321306 7.776610 1.301307 4.664737 5.106195 5.346340 1.477780 6.641306 6.091954 6.293712 0.000000 5.841988 4.379175 6.389740 6.598695 1.434669 4.222432 4.675364 9.580763 2.712986 6.653406 7.294879 7.034030 3.732043 8.523438 8.200533 7.967379 2.357895 0.000000 2.916171 4.258183 4.194688 2.633097 6.022573 3.743498 2.888891 4.579120 5.383555 2.148600 1.083071 3.397117 3.627888 3.415962 2.151270 3.875554 4.999305 7.306781 0.000000 2.886625 6.428057 2.599389 4.199667 5.573463 3.493502 4.995144 4.576054 6.461012 2.153459 3.399617 1.084793 4.436910 3.414173 3.874293 2.147916 5.439849 6.852645 4.290385 0.000000 4.935953 5.707412 5.953105 4.999200 7.690795 5.688836 4.758745 2.664122 6.892743 3.402116 2.149802 3.876398 5.519857 2.160831 1.086755 3.408514 6.684873 8.856829 2.479093 4.960998 0.000000 4.915537 7.463870 4.954313 5.977258 7.330850 5.519283 6.262581 2.665044 7.754949 3.403843 3.879145 2.148848 6.075312 2.162714 3.408771 1.086648 7.010334 8.471154 4.962166 2.473856 4.308357 0.000000 6.515131 7.660083 7.175386 6.920728 9.138481 7.263034 6.769693 1.011267 8.611559 4.738386 3.979407 4.458024 7.283869 2.041163 2.602973 3.292463 8.326496 10.242042 4.693515 5.402140 2.425802 3.621779 0.000000 6.509104 8.226923 6.873448 7.216492 9.022335 7.211805 7.230541 1.011294 8.892281 4.738802 4.460386 3.977392 7.453890 2.041592 3.292315 2.602806 8.429871 10.113953 5.405912 4.688430 3.621000 2.426404 1.677783 0.000000 6.255642 5.416432 6.565279 7.116087 2.024114 4.669934 5.542475 10.134440 3.776863 7.147000 7.941388 7.391045 4.460959 9.067255 8.857956 8.365554 3.236928 1.089747 8.032487 7.053618 9.592769 8.772655 10.859338 10.585606 0.000000 6.299057 4.335010 6.935995 7.116620 2.089731 4.705606 4.852473 9.331424 2.698594 6.840434 7.380138 7.132769 4.068197 8.389068 8.132296 7.906512 2.667965 1.093871 7.451181 7.026451 8.738319 8.363283 9.990845 9.864765 1.791488 0.000000 6.299825 4.331551 6.941241 6.840869 2.089689 4.708967 4.848449 10.282667 2.696457 7.233808 7.768468 7.774806 4.065677 9.201740 8.737235 8.741303 2.666322 1.093857 7.633655 7.658988 9.316863 9.324761 10.878082 10.880491 1.791539 1.781099 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5294575 0.2185522 0.1934428</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 16 8 8 8 7 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">0.066837753 -0.061694234 -0.000914575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010144022 -0.008645872 0.024795513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223277 0.013940183 -0.015689000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009836700 0.025681408 0.025916082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013883303 0.010674299 -0.015558484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008430917 0.001889930 -0.010132630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023063052 -0.019401893 -0.000224334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017508741 0.016919532 -0.000866891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022813761 0.016502993 -0.003464194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013048715 0.002268337 -0.000598677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005522645 -0.007802247 0.007077597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008399290 -0.006929561 -0.004569098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.084495055 0.062025320 -0.019589674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032944835 -0.031790919 0.001871790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011495784 0.006192544 0.007462018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007651064 0.010341312 -0.010023770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052013220 -0.037501076 0.009434312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000639543 -0.000407424 -0.002286576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000527142 0.002655804 -0.003069814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001012928 0.001498774 0.002842387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074922 -0.000151733 -0.001533670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000435405 -0.000864336 0.001346613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000716080 0.001903147 -0.005849900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002087333 -0.000603030 0.006049783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005212286 0.003664884 0.000935268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001854335 0.002268741 0.003403333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001659560 -0.002634882 0.003236590</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084495055</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020122920</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">-1589.50565880</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT47536.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  2 10:03:00 2025</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S S O O O N 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="27">1.116183 0.393678 -0.584038 -0.603155 -0.515832 -0.787002 -0.576831 -0.693670 -0.582263 -0.172183 -0.105133 -0.110861 0.390449 0.307363 -0.137440 -0.137283 0.475006 -0.075105 0.117815 0.114088 0.101993 0.101854 0.287550 0.287387 0.130168 0.128558 0.128704</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.34501 -14.34139 -14.32966 -14.29595 -10.27713 -10.25298 -10.23549 -10.23473 -10.19756 -10.19560 -10.19388 -10.18642 -10.18562 -8.10338 -7.98254 -6.06825 -6.06743 -6.06703 -5.94892 -5.94349 -5.93733 -1.08135 -1.07065 -0.97689 -0.95754 -0.91993 -0.89249 -0.84314 -0.83676 -0.74870 -0.74708 -0.73340 -0.69308 -0.64602 -0.61512 -0.60508 -0.57017 -0.55045 -0.52731 -0.51004 -0.50722 -0.49184 -0.47433 -0.46222 -0.44039 -0.43840 -0.43564 -0.42024 -0.41817 -0.41422 -0.39609 -0.38671 -0.38222 -0.34621 -0.34226 -0.33878 -0.33252 -0.32456 -0.32176 -0.30487 -0.29678 -0.28168 -0.27541 -0.26796 -0.25567 -0.25136 -0.24363 -0.21030 -0.18737</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="249">-0.01837 -0.00216 0.00084 0.01506 0.06905 0.08290 0.09006 0.10299 0.12262 0.12872 0.13250 0.13761 0.14391 0.15033 0.16542 0.16974 0.17634 0.18210 0.18875 0.20472 0.21189 0.24811 0.27065 0.27390 0.29628 0.30816 0.32156 0.32490 0.33347 0.33862 0.35617 0.35784 0.36155 0.37680 0.39865 0.40736 0.44955 0.46828 0.49156 0.52712 0.52764 0.53335 0.53969 0.54407 0.55154 0.56659 0.56738 0.57421 0.58571 0.58746 0.59270 0.59690 0.60282 0.60698 0.62580 0.63237 0.63663 0.64167 0.66550 0.68817 0.69765 0.70130 0.71562 0.72792 0.74607 0.76034 0.76401 0.77439 0.79189 0.79805 0.81067 0.81371 0.82656 0.83110 0.84331 0.85443 0.85731 0.86750 0.87091 0.88304 0.89089 0.89829 0.91448 0.92382 0.92817 0.93504 0.94968 0.96729 0.97064 0.98312 0.99333 1.00416 1.00796 1.01863 1.02277 1.03055 1.04160 1.05479 1.06630 1.07814 1.08257 1.12257 1.12517 1.14972 1.15771 1.17684 1.18648 1.19208 1.22608 1.23856 1.25629 1.27523 1.28756 1.29788 1.31439 1.32049 1.33481 1.36397 1.37576 1.39322 1.40336 1.41759 1.42183 1.45035 1.46057 1.46474 1.49501 1.51848 1.57688 1.58479 1.62014 1.65345 1.69916 1.71296 1.75360 1.75590 1.76194 1.76726 1.79695 1.81184 1.81469 1.82705 1.83747 1.84915 1.85888 1.86033 1.87520 1.88261 1.89292 1.89745 1.91452 1.92965 1.93464 1.94324 1.95362 1.96681 1.97156 1.97496 1.99802 2.00852 2.02484 2.03306 2.05071 2.06921 2.07892 2.08432 2.11410 2.12174 2.14623 2.14928 2.17515 2.18367 2.19327 2.24831 2.27461 2.27674 2.31943 2.33096 2.33666 2.35079 2.35368 2.37538 2.40966 2.41372 2.42021 2.45350 2.47080 2.47615 2.47988 2.48847 2.49762 2.50712 2.53223 2.55668 2.56666 2.57993 2.58780 2.60345 2.63495 2.66071 2.67318 2.69322 2.70424 2.71473 2.72739 2.73979 2.75648 2.77114 2.77174 2.83593 2.84262 2.86056 2.87446 2.88202 2.98289 2.99257 2.99799 3.06728 3.14746 3.19265 3.21131 3.23625 3.25621 3.27236 3.28643 3.36406 3.41032 3.44380 3.50966 3.55346 3.78468 3.82705 3.89111 3.94941 4.00442 4.05057 4.05915 4.09028 4.13066 4.14593 4.16246 4.17442 4.24308 4.37589 4.43378 4.44095 4.47226 4.64167 4.80629</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S S O O O N 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="27">1.101037 0.404210 -0.622343 -0.626715 -0.501419 -0.689363 -0.622498 -0.670703 -0.597459 -0.191049 -0.089565 -0.107721 0.416138 0.272366 -0.132332 -0.128734 0.485587 -0.083662 0.113245 0.113552 0.099233 0.100257 0.283346 0.283329 0.132646 0.129250 0.129367</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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">-6.2419 -9.8173 -0.6255</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.6504</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.4605 -146.2193 -122.2136</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.6167 -9.5236 6.1302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.1707 -25.5882 -1.5825 11.6167 -9.5236 6.1302</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-168.2114 -21.3904 -21.3798 -20.3967 -52.2680 -42.2060 -31.2329 -20.1084 -1.0099 17.6165</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4054.1396 -1682.8650 -1079.9804 428.3669 -195.5618 98.9552 171.9977 -21.8929 153.1749 -1043.8013 -909.5720 -460.8144 94.6940 -28.2522 42.7876</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">-1589.5056588</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.36E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.886E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.2007299,-19.0242009,-1.1765291,8.6366976,-7.0805658,4.5576856</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9N4O3S2)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-2.1861083 -4.0060156 -0.1721858</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="-0.21896112" y3="1.75193748" z3="-0.27455892">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001388 0.000000969 -0.000007735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001224 0.000009816 0.000001927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002859 -0.000004691 -0.000009952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002100 0.000003939 -0.000010028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000330 -0.000001176 -0.000001308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001101 -0.000000423 -0.000005392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000610 0.000006273 -0.000000494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001721 -0.000002196 0.000007685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001411 0.000006054 0.000002760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001629 -0.000001461 -0.000002616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000285 0.000002787 -0.000001296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000611 -0.000004966 -0.000001411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000882 0.000002882 -0.000002421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000490 -0.000002078 0.000003489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001567 0.000003252 0.000002360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000120 -0.000005408 0.000002249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001108 0.000002336 -0.000000138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000001 -0.000001334 0.000000748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000079 0.000006757 -0.000002323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001551 -0.000008262 -0.000002782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001267 0.000005683 0.000003767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000082 -0.000009211 0.000003282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001879 0.000000376 0.000008267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001230 -0.000005461 0.000007501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000512 -0.000004598 -0.000000383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000935 -0.000001508 0.000004504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000142 0.000001648 -0.000000260</array>
                     </property>
                  </atom>
                  <atom elementType="S" id="a2" x3="2.44016516" y3="-1.43356998" z3="1.96885483"/>
                  <atom elementType="O" id="a3" x3="-0.55342347" y3="2.59731788" z3="-1.44840296"/>
                  <atom elementType="O" id="a4" x3="-0.12105538" y3="2.47297112" z3="1.02302977"/>
                  <atom elementType="O" id="a5" x3="3.43601036" y3="-0.40159127" z3="-1.47242451"/>
                  <atom elementType="N" id="a6" x3="1.1200873" y3="0.94088059" z3="-0.68991442"/>
                  <atom elementType="N" id="a7" x3="1.33290961" y3="-0.28734993" z3="1.3975273"/>
                  <atom elementType="N" id="a8" x3="-4.67642315" y3="-2.23070145" z3="0.20148634"/>
                  <atom elementType="N" id="a9" x3="3.43604858" y3="-1.4818676" z3="0.59873985"/>
                  <atom elementType="C" id="a10" x3="-1.57417817" y3="0.58554631" z3="-0.11043164"/>
                  <atom elementType="C" id="a11" x3="-1.93598531" y3="0.07423046" z3="1.13961619"/>
                  <atom elementType="C" id="a12" x3="-2.26583841" y3="0.16875981" z3="-1.25389334"/>
                  <atom elementType="C" id="a13" x3="1.70068074" y3="0.06647228" z3="0.17325958"/>
                  <atom elementType="C" id="a14" x3="-3.67887082" y3="-1.27165196" z3="0.10344848"/>
                  <atom elementType="C" id="a15" x3="-2.97740996" y3="-0.84119853" z3="1.24727015"/>
                  <atom elementType="C" id="a16" x3="-3.3057562" y3="-0.74668714" z3="-1.1512308"/>
                  <atom elementType="C" id="a17" x3="2.92304112" y3="-0.64480728" z3="-0.25539977"/>
                  <atom elementType="C" id="a18" x3="4.62481336" y3="-1.12838323" z3="-1.81417927"/>
                  <atom elementType="H" id="a19" x3="-1.40201536" y3="0.40131457" z3="2.02332094"/>
                  <atom elementType="H" id="a20" x3="-1.99894233" y3="0.58001678" z3="-2.22157561"/>
                  <atom elementType="H" id="a21" x3="-3.25797817" y3="-1.23013826" z3="2.22248483"/>
                  <atom elementType="H" id="a22" x3="-3.84298042" y3="-1.05932309" z3="-2.04255149"/>
                  <atom elementType="H" id="a23" x3="-5.12034955" y3="-2.31206559" z3="1.10645632"/>
                  <atom elementType="H" id="a24" x3="-5.34796023" y3="-2.2459921" z3="-0.5545026"/>
                  <atom elementType="H" id="a25" x3="4.89144672" y3="-0.80486322" z3="-2.82005712"/>
                  <atom elementType="H" id="a26" x3="4.43776519" y3="-2.20605202" z3="-1.80012029"/>
                  <atom elementType="H" id="a27" x3="5.43415991" y3="-0.89820465" z3="-1.11525181"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.25129999999984</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.219,1.7519,-.2746;2.4402,-1.4336,1.9689;-.5534,2.5973,-1.4484;-.1211,2.473,1.023;3.436,-.4016,-1.4724;1.1201,.9409,-.6899;1.3329,-.2873,1.3975;-4.6764,-2.2307,.2015;3.436,-1.4819,.5987;-1.5742,.5855,-.1104;-1.936,.0742,1.1396;-2.2658,.1688,-1.2539;1.7007,.0665,.1733;-3.6789,-1.2717,.1034;-2.9774,-.8412,1.2473;-3.3058,-.7467,-1.1512;2.923,-.6448,-.2554;4.6248,-1.1284,-1.8142;-1.402,.4013,2.0233;-1.9989,.58,-2.2216;-3.258,-1.2301,2.2225;-3.843,-1.0593,-2.0426;-5.1203,-2.3121,1.1065;-5.348,-2.246,-.5545;4.8914,-.8049,-2.8201;4.4378,-2.2061,-1.8001;5.4342,-.8982,-1.1153;</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-ENVY</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">SGERVASONI</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="-1" id="mol.l202.orient" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="-0.218961" y3="1.751937" z3="-0.274559">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S" id="a2" x3="2.440165" y3="-1.43357" z3="1.968855">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a3" x3="-0.553423" y3="2.597318" z3="-1.448403">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a4" x3="-0.121055" y3="2.472971" z3="1.02303">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a5" x3="3.43601" y3="-0.401591" z3="-1.472425">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a6" x3="1.120087" y3="0.940881" z3="-0.689914">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a7" x3="1.33291" y3="-0.28735" z3="1.397527">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a8" x3="-4.676423" y3="-2.230701" z3="0.201486">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a9" x3="3.436049" y3="-1.481868" z3="0.59874">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a10" x3="-1.574178" y3="0.585546" z3="-0.110432">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a11" x3="-1.935985" y3="0.07423" z3="1.139616">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a12" x3="-2.265838" y3="0.16876" z3="-1.253893">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a13" x3="1.700681" y3="0.066472" z3="0.17326">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.678871" y3="-1.271652" z3="0.103448">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.97741" y3="-0.841199" z3="1.24727">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a16" x3="-3.305756" y3="-0.746687" z3="-1.151231">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a17" x3="2.923041" y3="-0.644807" z3="-0.2554">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a18" x3="4.624813" y3="-1.128383" z3="-1.814179">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.402015" y3="0.401315" z3="2.023321">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a20" x3="-1.998942" y3="0.580017" z3="-2.221576">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a21" x3="-3.257978" y3="-1.230138" z3="2.222485">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a22" x3="-3.84298" y3="-1.059323" z3="-2.042551">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a23" x3="-5.12035" y3="-2.312066" z3="1.106456">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a24" x3="-5.34796" y3="-2.245992" z3="-0.554503">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a25" x3="4.891447" y3="-0.804863" z3="-2.820057">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a26" x3="4.437765" y3="-2.206052" z3="-1.80012">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a27" x3="5.43416" y3="-0.898205" z3="-1.115252">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C9H9N4O3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.25129999999984</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/9C.4N.3O.2S.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;6;7;8;9;3;4;5;1;2;19;20;21;22;23;24;25;26;27/rA:27nS0S0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.219,1.7519,-.2746;2.4402,-1.4336,1.9689;-.5534,2.5973,-1.4484;-.1211,2.473,1.023;3.436,-.4016,-1.4724;1.1201,.9409,-.6899;1.3329,-.2873,1.3975;-4.6764,-2.2307,.2015;3.436,-1.4819,.5987;-1.5742,.5855,-.1104;-1.936,.0742,1.1396;-2.2658,.1688,-1.2539;1.7007,.0665,.1733;-3.6789,-1.2717,.1034;-2.9774,-.8412,1.2473;-3.3058,-.7467,-1.1512;2.923,-.6448,-.2554;4.6248,-1.1284,-1.8142;-1.402,.4013,2.0233;-1.9989,.58,-2.2216;-3.258,-1.2301,2.2225;-3.843,-1.0593,-2.0426;-5.1204,-2.3121,1.1065;-5.348,-2.246,-.5545;4.8914,-.8049,-2.8201;4.4378,-2.2061,-1.8001;5.4342,-.8982,-1.1153;</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 = -1 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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 6 10 7 9 17 18 13 13 14 23 24 17 11 12 15 19 16 20 17 15 16 21 22 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4847 1.4877 1.6197 1.7956 1.693 1.6945 1.3429 1.4347 1.359 1.3264 1.3873 1.0113 1.0113 1.3013 1.3982 1.3999 1.3907 1.0831 1.3892 1.0848 1.4778 1.4091 1.4103 1.0868 1.0866 1.0897 1.0939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 3 3 4 4 6 7 17 1 2 14 14 23 2 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 5 5 9 5 5 5 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 2 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 6 10 6 10 10 9 18 13 13 23 24 24 17 11 12 12 15 19 19 16 20 20 7 17 17 15 16 16 14 21 21 14 22 22 9 13 13 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.3691 105.5814 105.7901 114.3282 106.5459 108.7925 97.5165 116.1453 120.8324 108.1042 115.7551 115.7929 112.1018 106.3015 120.9697 119.4501 119.5744 120.2443 119.4363 120.3186 120.3766 119.6182 119.9937 129.7516 118.6101 111.6351 120.7819 120.6932 118.4722 120.7305 119.8917 119.3777 120.6011 119.9366 119.4613 124.1076 119.45 116.4424 105.7968 110.7527 110.7501 110.2539 110.2597 109.0031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">3 4 10 3 3 4 4 6 6 9 7 18 18 17 17 17 1 1 2 2 23 23 24 24 2 2 1 1 12 12 1 1 11 11 10 10 19 19 10 10 20 20 6 6 7 7 8 8 16 16 8 8 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">6 6 6 10 10 10 10 10 10 7 9 17 17 18 18 18 13 13 13 13 14 14 14 14 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">13 13 13 11 12 11 12 11 12 13 17 9 13 25 26 27 7 17 6 17 15 16 15 16 5 13 15 19 15 19 16 20 16 20 14 21 14 21 14 22 14 22 5 9 5 9 11 21 11 21 12 22 12 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">179.9218 52.027 -66.9187 -150.3061 30.5827 -27.0423 153.8464 96.6719 -82.4394 0.0995 -0.0482 -0.077 179.8627 -179.8891 60.6434 -60.416 0.8432 -179.8597 179.2202 -0.1159 24.2185 -158.4621 158.4158 -24.2648 179.9286 -0.0127 -179.1971 1.1393 -0.0869 -179.7505 179.1351 -2.101 0.0112 178.7752 0.2748 -179.6114 179.9354 0.0492 -0.1225 179.5162 -178.8818 0.7569 0.7266 -179.3291 -179.8547 0.0895 176.9996 -3.1136 -0.3782 179.5086 -177.0783 3.2813 0.3019 -179.3385</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="75">0.00274 0.00449 0.00660 0.00799 0.01286 0.01382 0.01412 0.01665 0.01731 0.01928 0.02075 0.02124 0.02213 0.02436 0.02795 0.02852 0.02925 0.03612 0.04197 0.04940 0.08437 0.08613 0.11155 0.11370 0.11812 0.12566 0.12976 0.13162 0.13539 0.14050 0.15037 0.15351 0.16403 0.16874 0.17638 0.18158 0.18350 0.18571 0.18731 0.19196 0.19983 0.21345 0.21685 0.21815 0.22208 0.24553 0.25448 0.28929 0.29070 0.31380 0.32542 0.33790 0.33963 0.34903 0.35679 0.35820 0.36313 0.36553 0.37175 0.37400 0.37957 0.41433 0.41954 0.44564 0.45998 0.46774 0.47137 0.47756 0.47944 0.48836 0.51278 0.52739 0.54316 0.55488 0.61979</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 57.77 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">0.00000489 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="126">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="126">2.80575 2.81132 3.06076 3.39311 3.19931 3.20214 2.53776 2.71113 2.56805 2.50649 2.62155 1.91102 1.91107 2.45911 2.64222 2.64535 2.62812 2.04671 2.62530 2.04996 2.79260 2.66288 2.66513 2.05367 2.05347 2.05932 2.06712 2.06709 2.01357 1.84274 1.84639 1.99540 1.85958 1.89879 1.70198 2.02712 2.10892 1.88677 2.02031 2.02097 1.95655 1.85531 2.11132 2.08480 2.08697 2.09866 2.08456 2.09996 2.10097 2.08773 2.09428 2.26459 2.07014 1.94840 2.10804 2.10649 2.06773 2.10714 2.09251 2.08353 2.10489 2.09329 2.08499 2.16609 2.08480 2.03230 1.84650 1.93300 1.93295 1.92429 1.92439 1.90246 3.14023 0.90804 -1.16795 -2.62334 0.53377 -0.47198 2.68513 1.68724 -1.43884 0.00174 -0.00084 -0.00134 3.13920 -3.13966 1.05843 -1.05446 0.01472 -3.13914 3.12798 -0.00202 0.42269 -2.76569 2.76488 -0.42350 3.14035 -0.00022 -3.12758 0.01988 -0.00152 -3.13724 3.12650 -0.03667 0.00020 3.12022 0.00480 -3.13481 3.14047 0.00086 -0.00214 3.13315 -3.12208 0.01321 0.01268 -3.12988 -3.13906 0.00156 3.08923 -0.05434 -0.00660 3.13302 -3.09060 0.05727 0.00527 -3.13005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="126">-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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="126">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="126">-0.00000 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="126">-0.00000 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="126">2.80574 2.81132 3.06076 3.39311 3.19930 3.20214 2.53776 2.71113 2.56805 2.50649 2.62155 1.91102 1.91107 2.45912 2.64222 2.64535 2.62812 2.04671 2.62530 2.04996 2.79260 2.66288 2.66513 2.05367 2.05347 2.05932 2.06712 2.06709 2.01357 1.84274 1.84638 1.99540 1.85957 1.89879 1.70199 2.02712 2.10892 1.88677 2.02031 2.02097 1.95655 1.85531 2.11132 2.08480 2.08697 2.09866 2.08456 2.09996 2.10097 2.08773 2.09428 2.26459 2.07014 1.94840 2.10804 2.10650 2.06773 2.10715 2.09251 2.08353 2.10489 2.09329 2.08499 2.16609 2.08480 2.03230 1.84650 1.93300 1.93295 1.92429 1.92439 1.90246 3.14023 0.90804 -1.16795 -2.62334 0.53376 -0.47198 2.68512 1.68724 -1.43885 0.00174 -0.00085 -0.00134 3.13920 -3.13966 1.05842 -1.05446 0.01472 -3.13915 3.12798 -0.00202 0.42269 -2.76568 2.76489 -0.42349 3.14035 -0.00022 -3.12758 0.01988 -0.00152 -3.13724 3.12650 -0.03667 0.00020 3.12021 0.00480 -3.13481 3.14046 0.00086 -0.00214 3.13315 -3.12208 0.01321 0.01268 -3.12989 -3.13906 0.00156 3.08922 -0.05434 -0.00660 3.13301 -3.09060 0.05727 0.00527 -3.13005</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 0.000017 0.000005</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">-1.377487e-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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 6 10 7 9 17 18 13 13 14 23 24 17 11 12 15 19 16 20 17 15 16 21 22 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4847 1.4877 1.6197 1.7956 1.693 1.6945 1.3429 1.4347 1.359 1.3264 1.3873 1.0113 1.0113 1.3013 1.3982 1.3999 1.3907 1.0831 1.3892 1.0848 1.4778 1.4091 1.4103 1.0868 1.0866 1.0897 1.0939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 3 3 4 4 6 7 17 1 2 14 14 23 2 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 5 5 9 5 5 5 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 2 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 6 10 6 10 10 9 18 13 13 23 24 24 17 11 12 12 15 19 19 16 20 20 7 17 17 15 16 16 14 21 21 14 22 22 9 13 13 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.3691 105.5814 105.7901 114.3282 106.5459 108.7925 97.5165 116.1453 120.8324 108.1042 115.7551 115.7929 112.1018 106.3015 120.9697 119.4501 119.5744 120.2443 119.4363 120.3186 120.3766 119.6182 119.9937 129.7516 118.6101 111.6351 120.7819 120.6932 118.4722 120.7305 119.8917 119.3777 120.6011 119.9366 119.4613 124.1076 119.45 116.4424 105.7968 110.7527 110.7501 110.2539 110.2597 109.0031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">3 4 10 3 3 4 4 6 6 9 7 18 18 17 17 17 1 1 2 2 23 23 24 24 2 2 1 1 12 12 1 1 11 11 10 10 19 19 10 10 20 20 6 6 7 7 8 8 16 16 8 8 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">6 6 6 10 10 10 10 10 10 7 9 17 17 18 18 18 13 13 13 13 14 14 14 14 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">13 13 13 11 12 11 12 11 12 13 17 9 13 25 26 27 7 17 6 17 15 16 15 16 5 13 15 19 15 19 16 20 16 20 14 21 14 21 14 22 14 22 5 9 5 9 11 21 11 21 12 22 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">179.9218 52.027 -66.9187 -150.3061 30.5827 -27.0423 153.8464 96.6719 -82.4394 0.0995 -0.0482 -0.077 179.8627 -179.8891 60.6434 -60.416 0.8432 -179.8597 179.2202 -0.1159 24.2185 -158.4621 158.4158 -24.2648 179.9286 -0.0127 -179.1971 1.1393 -0.0869 -179.7505 179.1351 -2.101 0.0112 178.7752 0.2748 -179.6114 179.9354 0.0492 -0.1225 179.5162 -178.8818 0.7569 0.7266 -179.3291 -179.8547 0.0895 176.9996 -3.1136 -0.3782 179.5086 -177.0783 3.2813 0.3019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="378">0.000000 4.717130 0.000000 1.484737 6.073490 0.000000 1.487687 4.766078 2.512048 0.000000 4.408104 3.728148 4.990953 5.209906 0.000000 1.619686 3.801273 2.473808 2.611879 2.788916 0.000000 3.059880 1.693000 4.469774 3.142234 3.559875 2.431308 0.000000 5.996416 7.375964 6.559804 6.599306 8.482877 6.667313 6.428002 0.000000 4.957746 1.694500 6.061884 5.336081 2.335962 3.590824 2.547180 8.156639 0.000000 1.795555 4.951284 2.622848 2.637930 5.285022 2.778692 3.389255 4.201484 5.466214 0.000000 2.786174 4.702318 3.869792 3.010236 5.992287 3.665767 3.298929 3.701729 5.618962 1.398202 0.000000 2.766813 5.924528 2.977934 3.885082 5.734469 3.518343 4.493223 3.699522 6.218387 1.399861 2.417980 0.000000 2.593523 2.453798 3.757121 3.135613 2.436951 1.358951 1.326377 6.778293 2.364295 3.327855 3.762877 4.216693 0.000000 4.610418 6.399106 5.210143 5.246511 7.339068 5.343662 5.268912 1.387263 7.135235 2.815077 2.433658 2.431835 5.543918 0.000000 4.080363 5.497427 4.996575 4.380955 6.980111 4.870110 4.348354 2.431261 6.477924 2.418267 1.390743 2.789654 4.884864 1.409136 0.000000 4.066938 6.574371 4.341200 5.023537 6.758230 4.759074 5.312662 2.431228 7.003915 2.420015 2.792518 1.389249 5.242129 1.410327 2.422716 0.000000 3.951826 2.408864 4.901065 4.541084 1.342922 2.440052 2.321306 7.776610 1.301307 4.664737 5.106195 5.346340 1.477780 6.641306 6.091954 6.293712 0.000000 5.841988 4.379175 6.389740 6.598695 1.434669 4.222432 4.675364 9.580763 2.712986 6.653406 7.294879 7.034030 3.732043 8.523438 8.200533 7.967379 2.357895 0.000000 2.916171 4.258183 4.194688 2.633097 6.022573 3.743498 2.888891 4.579120 5.383555 2.148600 1.083071 3.397117 3.627888 3.415962 2.151270 3.875554 4.999305 7.306781 0.000000 2.886625 6.428057 2.599389 4.199667 5.573463 3.493502 4.995144 4.576054 6.461012 2.153459 3.399617 1.084793 4.436910 3.414173 3.874293 2.147916 5.439849 6.852645 4.290385 0.000000 4.935953 5.707412 5.953105 4.999200 7.690795 5.688836 4.758745 2.664122 6.892743 3.402116 2.149802 3.876398 5.519857 2.160831 1.086755 3.408514 6.684873 8.856829 2.479093 4.960998 0.000000 4.915537 7.463870 4.954313 5.977258 7.330850 5.519283 6.262581 2.665044 7.754949 3.403843 3.879145 2.148848 6.075312 2.162714 3.408771 1.086648 7.010334 8.471154 4.962166 2.473856 4.308357 0.000000 6.515131 7.660083 7.175386 6.920728 9.138481 7.263034 6.769693 1.011267 8.611559 4.738386 3.979407 4.458024 7.283869 2.041163 2.602973 3.292463 8.326496 10.242042 4.693515 5.402140 2.425802 3.621779 0.000000 6.509104 8.226923 6.873448 7.216492 9.022335 7.211805 7.230541 1.011294 8.892281 4.738802 4.460386 3.977392 7.453890 2.041592 3.292315 2.602806 8.429871 10.113953 5.405912 4.688430 3.621000 2.426404 1.677783 0.000000 6.255642 5.416432 6.565279 7.116087 2.024114 4.669934 5.542475 10.134440 3.776863 7.147000 7.941388 7.391045 4.460959 9.067255 8.857956 8.365554 3.236928 1.089747 8.032487 7.053618 9.592769 8.772655 10.859338 10.585606 0.000000 6.299057 4.335010 6.935995 7.116620 2.089731 4.705606 4.852473 9.331424 2.698594 6.840434 7.380138 7.132769 4.068197 8.389068 8.132296 7.906512 2.667965 1.093871 7.451181 7.026451 8.738319 8.363283 9.990845 9.864765 1.791488 0.000000 6.299825 4.331551 6.941241 6.840869 2.089689 4.708967 4.848449 10.282667 2.696457 7.233808 7.768468 7.774806 4.065677 9.201740 8.737235 8.741303 2.666322 1.093857 7.633655 7.658988 9.316863 9.324761 10.878082 10.880491 1.791539 1.781099 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5294575 0.2185522 0.1934428</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">-1589.50565880</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=111111111111111111111111111</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=1424269474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    84 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">81 vectors produced by pass  0 Test12= 2.19D-14 1.19D-09 XBig12= 2.08D+02 6.07D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    81 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">81 vectors produced by pass  1 Test12= 2.19D-14 1.19D-09 XBig12= 5.57D+01 1.32D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">81 vectors produced by pass  2 Test12= 2.19D-14 1.19D-09 XBig12= 5.48D-01 7.75D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">81 vectors produced by pass  3 Test12= 2.19D-14 1.19D-09 XBig12= 3.60D-03 5.48D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">81 vectors produced by pass  4 Test12= 2.19D-14 1.19D-09 XBig12= 9.63D-06 3.31D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">72 vectors produced by pass  5 Test12= 2.19D-14 1.19D-09 XBig12= 1.51D-08 1.23D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">28 vectors produced by pass  6 Test12= 2.19D-14 1.19D-09 XBig12= 1.70D-11 3.71D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 2.19D-14 1.19D-09 XBig12= 1.76D-14 1.43D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   508 with    84 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      220.51 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">PT4911.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  2 10:05:38 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.34501 -14.34139 -14.32966 -14.29595 -10.27713 -10.25298 -10.23549 -10.23473 -10.19756 -10.19560 -10.19388 -10.18642 -10.18562 -8.10338 -7.98254 -6.06825 -6.06743 -6.06703 -5.94892 -5.94349 -5.93733 -1.08135 -1.07065 -0.97689 -0.95754 -0.91993 -0.89249 -0.84314 -0.83676 -0.74870 -0.74708 -0.73340 -0.69308 -0.64602 -0.61512 -0.60508 -0.57017 -0.55045 -0.52731 -0.51004 -0.50722 -0.49184 -0.47433 -0.46222 -0.44039 -0.43840 -0.43564 -0.42024 -0.41817 -0.41422 -0.39609 -0.38671 -0.38222 -0.34621 -0.34226 -0.33878 -0.33252 -0.32456 -0.32176 -0.30487 -0.29678 -0.28168 -0.27541 -0.26796 -0.25567 -0.25136 -0.24363 -0.21030 -0.18737</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="249">-0.01837 -0.00216 0.00084 0.01506 0.06905 0.08290 0.09006 0.10299 0.12262 0.12872 0.13250 0.13761 0.14391 0.15033 0.16542 0.16974 0.17634 0.18210 0.18875 0.20472 0.21189 0.24811 0.27065 0.27390 0.29628 0.30816 0.32156 0.32490 0.33347 0.33862 0.35617 0.35784 0.36155 0.37680 0.39865 0.40736 0.44955 0.46828 0.49156 0.52712 0.52764 0.53335 0.53969 0.54407 0.55154 0.56659 0.56738 0.57421 0.58571 0.58746 0.59270 0.59690 0.60282 0.60698 0.62580 0.63237 0.63663 0.64167 0.66550 0.68817 0.69765 0.70130 0.71562 0.72792 0.74607 0.76034 0.76401 0.77439 0.79189 0.79805 0.81067 0.81371 0.82656 0.83110 0.84331 0.85443 0.85731 0.86750 0.87091 0.88304 0.89089 0.89829 0.91448 0.92382 0.92817 0.93504 0.94968 0.96729 0.97064 0.98312 0.99333 1.00416 1.00796 1.01863 1.02277 1.03055 1.04160 1.05479 1.06630 1.07814 1.08257 1.12257 1.12517 1.14972 1.15771 1.17684 1.18648 1.19208 1.22608 1.23856 1.25629 1.27523 1.28756 1.29788 1.31439 1.32049 1.33481 1.36397 1.37576 1.39322 1.40336 1.41759 1.42183 1.45035 1.46057 1.46474 1.49501 1.51848 1.57688 1.58479 1.62014 1.65345 1.69916 1.71296 1.75360 1.75590 1.76194 1.76726 1.79695 1.81184 1.81469 1.82705 1.83747 1.84915 1.85888 1.86033 1.87520 1.88261 1.89292 1.89745 1.91452 1.92965 1.93464 1.94324 1.95362 1.96681 1.97156 1.97496 1.99802 2.00852 2.02484 2.03306 2.05071 2.06921 2.07892 2.08432 2.11410 2.12174 2.14623 2.14928 2.17515 2.18367 2.19327 2.24831 2.27461 2.27674 2.31943 2.33096 2.33666 2.35079 2.35368 2.37538 2.40966 2.41372 2.42021 2.45350 2.47080 2.47615 2.47988 2.48847 2.49762 2.50712 2.53223 2.55668 2.56666 2.57993 2.58780 2.60345 2.63495 2.66071 2.67318 2.69322 2.70424 2.71473 2.72739 2.73979 2.75648 2.77114 2.77174 2.83593 2.84262 2.86056 2.87446 2.88202 2.98289 2.99257 2.99799 3.06728 3.14746 3.19265 3.21131 3.23625 3.25621 3.27236 3.28643 3.36406 3.41032 3.44380 3.50966 3.55346 3.78468 3.82705 3.89111 3.94941 4.00442 4.05057 4.05915 4.09028 4.13066 4.14593 4.16246 4.17442 4.24308 4.37589 4.43378 4.44095 4.47226 4.64167 4.80629</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S S O O O N 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="27">1.101036 0.404211 -0.622343 -0.626715 -0.501419 -0.689362 -0.622499 -0.670703 -0.597458 -0.191050 -0.089565 -0.107720 0.416138 0.272366 -0.132332 -0.128735 0.485586 -0.083662 0.113245 0.113552 0.099233 0.100257 0.283346 0.283329 0.132646 0.129250 0.129367</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S S O O O N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">1.101036 0.404211 -0.622343 -0.626715 -0.501419 -0.689362 -0.622499 -0.104028 -0.597458 -0.191050 0.023680 0.005832 0.416138 0.272366 -0.033099 -0.028477 0.485586 0.307601</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">242.127 24.900 186.135 3.487 -38.075 233.264</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">258.737 30.162 233.892 1.606 -54.974 314.704</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">-0.0010 -0.0009 0.0011 4.5366 9.6284 19.3402 27.9400 30.0297 44.6292</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">27.8498 29.6806 44.3264 94.0186 113.2345 123.5338 159.2793 165.9490 175.5904 207.0866 246.9216 274.9740 296.3048 311.9077 336.7081 350.7775 372.9038 389.0919 420.5323 442.6253 481.2168 511.2995 521.8595 536.1637 568.4423 580.8850 601.6702 628.5955 648.2686 668.5077 716.9371 735.6870 737.4962 822.8115 826.7780 834.2905 844.9052 846.7691 950.7939 953.6611 962.7945 1022.0578 1043.6502 1070.4781 1088.1771 1119.7252 1152.5140 1177.3894 1204.7114 1212.1641 1219.7655 1285.8554 1324.8034 1330.5084 1364.6427 1371.5979 1469.4166 1471.9163 1486.2370 1502.0080 1523.6604 1539.6055 1597.3854 1620.1040 1647.4685 1663.3171 3051.5869 3124.4708 3169.7039 3182.5294 3183.3016 3213.9087 3235.9158 3570.9852 3676.7593</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">5.3827 5.7713 4.9331 5.7135 8.4045 4.4741 4.3793 6.3962 1.4480 4.1035 5.5413 7.9643 5.4286 8.6793 8.5902 1.0858 5.2626 6.4243 3.1513 4.8923 4.1405 2.6491 10.6533 5.6776 2.1558 7.3108 10.0119 11.1228 7.0697 8.2902 4.1406 12.2655 12.9022 5.2983 1.2909 2.1045 8.5584 5.0655 4.3577 1.4677 1.3249 3.6055 8.3003 7.6977 1.4490 3.7538 1.2035 1.2703 1.1825 1.5091 15.0145 9.0455 3.0180 1.5218 7.7108 4.1309 2.8683 1.3875 1.0463 1.0533 8.0256 2.5155 7.0153 6.3449 2.8151 1.4426 1.0307 1.1069 1.1055 1.0901 1.0894 1.0925 1.0916 1.0481 1.0995</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0025 0.0030 0.0057 0.0298 0.0635 0.0402 0.0655 0.1038 0.0263 0.1037 0.1991 0.3548 0.2808 0.4975 0.5738 0.0787 0.4312 0.5730 0.3283 0.5647 0.5649 0.4080 1.7094 0.9616 0.4104 1.4534 2.1354 2.5894 1.7505 2.1829 1.2539 3.9113 4.1346 2.1134 0.5199 0.8631 3.5996 2.1399 2.3211 0.7864 0.7236 2.2190 5.3266 5.1972 1.0109 2.7729 0.9419 1.0375 1.0112 1.3065 13.1617 8.8119 3.1209 1.5873 8.4603 4.5787 3.6490 1.7711 1.3617 1.4001 10.9776 3.5131 10.5466 9.8121 4.5017 2.3515 5.6550 6.3667 6.5438 6.5051 6.5041 6.6489 6.7348 7.8748 8.7571</array>
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               <property>
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