<?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-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">remark line goes here</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">25</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">25</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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</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="0.5847" y3="2.0881" z3="0.1279"/>
                  <atom elementType="O" id="a2" x3="1.8091" y3="-2.0182" z3="-0.8972"/>
                  <atom elementType="O" id="a3" x3="-2.8537" y3="-1.0851" z3="-0.6551"/>
                  <atom elementType="O" id="a4" x3="-1.5481" y3="-2.0489" z3="0.9458"/>
                  <atom elementType="N" id="a5" x3="0.5235" y3="-0.4941" z3="0.3656"/>
                  <atom elementType="N" id="a6" x3="3.1968" y3="0.8254" z3="-0.5437"/>
                  <atom elementType="C" id="a7" x3="1.2316" y3="0.6185" z3="1.0057"/>
                  <atom elementType="C" id="a8" x3="-1.0623" y3="1.2570" z3="-0.1298"/>
                  <atom elementType="C" id="a9" x3="-0.6900" y3="-0.2207" z3="-0.3773"/>
                  <atom elementType="C" id="a10" x3="2.5356" y3="0.0117" z3="0.4699"/>
                  <atom elementType="C" id="a11" x3="1.6430" y3="-1.0843" z3="-0.1457"/>
                  <atom elementType="C" id="a12" x3="-1.9141" y3="1.4978" z3="1.1239"/>
                  <atom elementType="C" id="a13" x3="-1.7441" y3="1.8728" z3="-1.3529"/>
                  <atom elementType="C" id="a14" x3="-1.7119" y3="-1.2200" z3="0.0629"/>
                  <atom elementType="H" id="a15" x3="4.10459" y3="0.55557" z3="-0.8947"/>
                  <atom elementType="H" id="a16" x3="2.74694" y3="1.65878" z3="-0.8947"/>
                  <atom elementType="H" id="a17" x3="1.25846" y3="0.75007" z3="2.0874"/>
                  <atom elementType="H" id="a18" x3="-0.55477" y3="-0.37412" z3="-1.44794"/>
                  <atom elementType="H" id="a19" x3="3.4106" y3="-0.17323" z3="1.09301"/>
                  <atom elementType="H" id="a20" x3="-2.20638" y3="0.53988" z3="1.55408"/>
                  <atom elementType="H" id="a21" x3="-1.33431" y3="2.06227" z3="1.85418"/>
                  <atom elementType="H" id="a22" x3="-2.8066" y3="2.06227" z3="0.85386"/>
                  <atom elementType="H" id="a23" x3="-2.10747" y3="1.07835" z3="-2.00475"/>
                  <atom elementType="H" id="a24" x3="-2.58269" y3="2.48942" z3="-1.0294"/>
                  <atom elementType="H" id="a25" x3="-1.02796" y3="2.48942" z3="-1.89606"/>
               </atomArray>
               <bondArray/>
               <formula concise="C8H11N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.16219999999993</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=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5847,2.0881,.1279;1.8091,-2.0182,-.8972;-2.8537,-1.0851,-.6551;-1.5481,-2.0489,.9458;.5235,-.4941,.3656;3.1968,.8254,-.5437;1.2316,.6185,1.0057;-1.0623,1.257,-.1298;-.69,-.2207,-.3773;2.5356,.0117,.4699;1.643,-1.0843,-.1457;-1.9141,1.4978,1.1239;-1.7441,1.8728,-1.3529;-1.7119,-1.22,.0629;4.1046,.5556,-.8947;2.7469,1.6588,-.8947;1.2585,.7501,2.0874;-.5548,-.3741,-1.4479;3.4106,-.1732,1.093;-2.2064,.5399,1.5541;-1.3343,2.0623,1.8542;-2.8066,2.0623,.8539;-2.1075,1.0783,-2.0048;-2.5827,2.4894,-1.0294;-1.028,2.4894,-1.8961;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=52</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No</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=8,38=5,53=1/2</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=8,38=5,53=1/2</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">remark line goes here</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 8 11 14 14 7 9 11 10 15 16 10 17 9 12 13 14 18 11 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.83 1.8627 1.2102 1.3555 1.2221 1.466 1.4489 1.3649 1.4583 1.01 1.01 1.5348 1.09 1.5438 1.5347 1.5297 1.4955 1.09 1.5417 1.09 1.09 1.09 1.09 1.09 1.09 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 7 7 9 10 10 15 1 1 1 5 5 10 1 1 1 9 9 12 5 5 5 8 8 14 6 6 6 7 7 11 2 2 5 8 8 8 20 20 21 8 8 8 23 23 24 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">8 9 11 11 15 16 16 5 10 17 10 17 17 9 12 13 12 13 13 8 14 18 14 18 18 7 11 19 11 19 19 5 10 10 20 21 22 21 22 22 23 24 25 24 25 25 4 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">91.1812 119.0278 95.4839 125.2024 119.9999 120.0 120.0001 103.2559 116.7684 112.8179 87.587 122.4683 111.9144 103.6514 107.9223 108.971 114.5185 111.3837 110.0367 107.481 107.1747 111.9111 115.3148 108.7904 106.2505 114.0324 112.4348 97.3558 85.903 123.3353 124.9188 132.7564 135.8151 91.0252 109.4715 109.4714 109.4711 109.471 109.4707 109.4716 109.4714 109.471 109.4709 109.471 109.4715 109.4715 124.2697 110.6806 125.0496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 8 7 7 7 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 15 15 15 16 16 16 1 1 1 5 5 5 17 17 17 1 1 1 12 12 12 13 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 12 12 12 5 5 8 8 18 18 6 6 7 7 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">7 7 7 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">5 10 17 9 12 13 1 10 17 1 10 17 8 14 18 8 14 18 2 10 2 10 7 11 19 7 11 19 6 11 19 6 11 19 6 11 19 5 14 18 5 14 18 5 14 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 2 5 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">31.3749 125.4112 -102.8494 -36.4103 85.4184 -155.1123 -18.9754 -135.9245 109.4966 116.7163 -0.2327 -114.8117 -8.0818 -132.5921 111.3029 -129.7677 105.722 -10.383 -173.1522 0.2315 -41.5239 131.8598 174.2286 -90.0624 42.6037 -5.7716 89.9373 -137.3965 9.3342 -103.4328 126.7915 112.9726 0.2056 -129.5701 -122.8189 124.4141 -5.3616 30.5523 149.9875 -90.8079 -86.7598 32.6754 151.88 147.577 -92.9878 26.2169 -121.7487 -1.7487 118.2518 -6.9045 113.0954 -126.904 119.4592 -120.5408 -0.5402 131.8041 -108.1963 11.8038 18.0616 138.0612 -101.9387 -110.049 9.9506 129.9507 -175.9248 3.9694 64.4712 -115.6346 -56.1279 123.7663 58.4673 -114.5609 172.8075 -0.2207 -58.7366 128.2351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 29 out of a maximum of 150</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="69">0.00033 0.00284 0.00363 0.00444 0.00621 0.00780 0.01538 0.02098 0.02875 0.03115 0.03579 0.04099 0.04575 0.04945 0.05129 0.05450 0.05537 0.05636 0.05827 0.05834 0.06404 0.06535 0.07065 0.07592 0.08112 0.08529 0.09001 0.10408 0.12733 0.15023 0.15614 0.15934 0.15981 0.16088 0.16257 0.16363 0.16493 0.17075 0.17598 0.18566 0.21063 0.22009 0.23516 0.24119 0.24682 0.25374 0.27500 0.27872 0.29752 0.30786 0.31438 0.32115 0.34742 0.34764 0.34796 0.34820 0.34831 0.34842 0.34899 0.35041 0.35325 0.36729 0.39387 0.43664 0.46016 0.46736 0.60935 0.93825 0.97939</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.10999921e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="151">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="151">3.47789 3.57842 2.29886 2.38315 2.36597 2.77892 2.77204 2.61397 2.73035 1.92139 1.92216 2.94839 2.06344 2.97001 2.90540 2.89200 2.96607 2.07172 2.94636 2.06763 2.06615 2.06564 2.06738 2.06619 2.06830 2.06737 1.56586 2.07252 1.63161 2.19462 1.91476 1.92482 1.86441 1.81650 2.05605 1.93548 1.55336 2.01389 2.04476 1.83317 1.89589 1.90661 1.95990 1.93800 1.92703 1.86188 2.01545 1.86498 1.95581 1.89305 1.86787 2.06119 2.10413 1.90587 1.45914 1.93925 1.95858 2.29096 2.37739 1.61079 1.95366 1.92764 1.90664 1.89421 1.88512 1.89523 1.88097 1.94564 1.94407 1.90273 1.89338 1.89600 2.24651 1.98193 2.05469 0.59762 2.28056 -1.57829 -0.61731 1.48291 -2.69727 -0.45490 -2.52245 1.66980 1.89255 -0.17500 -2.26594 -0.00630 -2.19221 2.01590 -2.07797 2.01931 -0.05577 -2.88011 0.17524 -0.61811 2.43724 3.11735 -1.42570 0.88006 -1.11689 0.62325 2.92901 0.43366 -1.68408 2.65512 2.27352 0.15578 -1.78821 -1.94620 2.21925 0.27526 0.45261 2.67432 -1.55070 -1.60470 0.61702 2.67517 2.51143 -1.55004 0.50812 -1.08545 1.02727 3.11070 0.93429 3.04701 -1.15275 3.10741 -1.06305 1.02038 3.03272 -1.16316 0.95779 1.01900 3.10630 -1.05594 -1.16662 0.92068 3.04163 -2.94875 0.20326 1.19782 -1.93335 -0.87527 2.27674 0.80588 -2.24201 2.88208 -0.16581 -1.47733 1.75797</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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="151">0.00001 -0.00001 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 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 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -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 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="151">0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -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 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">3.47791 3.57840 2.29885 2.38315 2.36597 2.77892 2.77204 2.61398 2.73035 1.92139 1.92216 2.94839 2.06344 2.97002 2.90540 2.89201 2.96608 2.07172 2.94636 2.06763 2.06615 2.06564 2.06738 2.06619 2.06830 2.06737 1.56586 2.07252 1.63161 2.19461 1.91476 1.92482 1.86442 1.81650 2.05604 1.93547 1.55337 2.01389 2.04476 1.83317 1.89589 1.90661 1.95990 1.93799 1.92703 1.86189 2.01545 1.86499 1.95581 1.89305 1.86787 2.06119 2.10412 1.90587 1.45914 1.93925 1.95858 2.29096 2.37740 1.61079 1.95366 1.92765 1.90664 1.89420 1.88512 1.89523 1.88097 1.94564 1.94407 1.90273 1.89338 1.89600 2.24651 1.98193 2.05469 0.59762 2.28056 -1.57830 -0.61730 1.48291 -2.69727 -0.45489 -2.52244 1.66979 1.89254 -0.17501 -2.26596 -0.00629 -2.19221 2.01591 -2.07795 2.01932 -0.05575 -2.88010 0.17525 -0.61811 2.43724 3.11734 -1.42571 0.88005 -1.11689 0.62324 2.92900 0.43366 -1.68407 2.65512 2.27352 0.15579 -1.78820 -1.94619 2.21927 0.27528 0.45261 2.67432 -1.55071 -1.60470 0.61701 2.67517 2.51144 -1.55003 0.50812 -1.08543 1.02729 3.11072 0.93431 3.04703 -1.15273 3.10743 -1.06304 1.02039 3.03269 -1.16319 0.95776 1.01896 3.10627 -1.05597 -1.16664 0.92066 3.04161 -2.94874 0.20327 1.19783 -1.93335 -0.87526 2.27675 0.80586 -2.24202 2.88206 -0.16581 -1.47734 1.75797</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">0.000002 0.000000 0.000051 0.000013</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">-1.099616e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 8 11 14 14 7 9 11 10 15 16 10 17 9 12 13 14 18 11 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8404 1.8936 1.2165 1.2611 1.252 1.4705 1.4669 1.3833 1.4448 1.0168 1.0172 1.5602 1.0919 1.5717 1.5375 1.5304 1.5696 1.0963 1.5591 1.0941 1.0934 1.0931 1.094 1.0934 1.0945 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 7 7 9 10 10 15 1 1 1 5 5 10 1 1 1 9 9 12 5 5 5 8 8 14 6 6 6 7 7 11 2 2 5 8 8 8 20 20 21 8 8 8 23 23 24 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">8 9 11 11 15 16 16 5 10 17 10 17 17 9 12 13 12 13 13 8 14 18 14 18 18 7 11 19 11 19 19 5 10 10 20 21 22 21 22 22 23 24 25 24 25 25 4 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">89.7171 118.7469 93.4843 125.7427 109.7075 110.284 106.823 104.0775 117.8032 110.8948 89.0012 115.3873 117.1559 105.0327 108.6265 109.2406 112.294 111.0391 110.4105 106.6781 115.4769 106.8557 112.0598 108.4638 107.0212 118.0973 120.5576 109.1983 83.6028 111.1107 112.2181 131.2621 136.2146 92.2917 111.9365 110.4458 109.2423 108.5301 108.0096 108.5889 107.7717 111.4769 111.3873 109.0184 108.4826 108.6328 128.7156 113.556 117.7251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">8 8 8 7 7 7 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 15 15 15 16 16 16 1 1 1 5 5 5 17 17 17 1 1 1 12 12 12 13 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 12 12 12 5 5 8 8 18 18 6 6 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">7 7 7 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">5 10 17 9 12 13 1 10 17 1 10 17 8 14 18 8 14 18 2 10 2 10 7 11 19 7 11 19 6 11 19 6 11 19 6 11 19 5 14 18 5 14 18 5 14 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 2 5 2 5 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">34.2409 130.6666 -90.4296 -35.3691 84.9645 -154.5424 -26.0636 -144.5258 95.6723 108.4352 -10.027 -129.829 -0.3607 -125.6042 115.5028 -119.0589 115.6977 -3.1954 -165.0181 10.0406 -35.415 139.6438 178.6112 -81.6863 50.4238 -63.9929 35.7096 167.8198 24.8468 -96.4906 152.1271 130.263 8.9256 -102.4568 -111.509 127.1536 15.7712 25.9326 153.2275 -88.8488 -91.9425 35.3524 153.2761 143.8946 -88.8106 29.1132 -62.1919 58.8581 178.2297 53.5306 174.5806 -66.0478 178.0417 -60.9083 58.4633 173.7623 -66.6442 54.8775 58.3842 177.9776 -60.5007 -66.8425 52.751 174.2727 -168.9506 11.6462 68.6302 -110.773 -50.1491 130.4478 46.1733 -128.4576 165.1309 -9.5001 -84.6446</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.5847" y3="2.0881" z3="0.1279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.8091" y3="-2.0182" z3="-0.8972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.8537" y3="-1.0851" z3="-0.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.5481" y3="-2.0489" z3="0.9458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.5235" y3="-0.4941" z3="0.3656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.1968" y3="0.8254" z3="-0.5437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.2316" y3="0.6185" z3="1.0057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.0623" y3="1.2570" z3="-0.1298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.6900" y3="-0.2207" z3="-0.3773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.5356" y3="0.0117" z3="0.4699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.6430" y3="-1.0843" z3="-0.1457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.9141" y3="1.4978" z3="1.1239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.7441" y3="1.8728" z3="-1.3529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.7119" y3="-1.2200" z3="0.0629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.10459" y3="0.55557" z3="-0.8947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="2.74694" y3="1.65878" z3="-0.8947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.25846" y3="0.75007" z3="2.0874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.55477" y3="-0.37412" z3="-1.44794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.4106" y3="-0.17323" z3="1.09301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.20638" y3="0.53988" z3="1.55408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.33431" y3="2.06227" z3="1.85418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.8066" y3="2.06227" z3="0.85386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.10747" y3="1.07835" z3="-2.00475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.58269" y3="2.48942" z3="-1.0294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.02796" y3="2.48942" z3="-1.89606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5847,2.0881,.1279;1.8091,-2.0182,-.8972;-2.8537,-1.0851,-.6551;-1.5481,-2.0489,.9458;.5235,-.4941,.3656;3.1968,.8254,-.5437;1.2316,.6185,1.0057;-1.0623,1.257,-.1298;-.69,-.2207,-.3773;2.5356,.0117,.4699;1.643,-1.0843,-.1457;-1.9141,1.4978,1.1239;-1.7441,1.8728,-1.3529;-1.7119,-1.22,.0629;4.1046,.5556,-.8947;2.7469,1.6588,-.8947;1.2585,.7501,2.0874;-.5548,-.3741,-1.4479;3.4106,-.1732,1.093;-2.2064,.5399,1.5541;-1.3343,2.0623,1.8542;-2.8066,2.0623,.8539;-2.1075,1.0783,-2.0048;-2.5827,2.4894,-1.0294;-1.028,2.4894,-1.8961;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.405869 0.000000 4.743931 4.761407 0.000000 4.725734 3.829933 2.279558 0.000000 2.593840 2.360151 3.577232 2.654348 0.000000 2.978007 3.183824 6.345941 5.744065 3.116800 0.000000 1.829955 3.302533 4.727598 3.852965 1.465951 2.511067 0.000000 1.862725 4.422757 2.995077 3.510255 2.413821 4.300875 2.637995 0.000000 2.685264 3.121987 2.346478 2.414383 1.448872 4.028552 2.511870 1.543846 0.000000 2.869566 2.552892 5.613657 4.598821 2.077320 1.458313 1.534830 3.854257 3.343090 0.000000 3.355440 1.210170 4.525461 3.507840 1.364934 2.493923 2.096306 3.577791 2.498466 1.541724 0.000000 2.753992 5.505390 3.273998 3.569980 3.237990 5.417962 3.268420 1.534702 2.589453 4.736670 4.575160 0.000000 2.768110 5.288929 3.235322 4.549964 3.701009 5.115109 3.998881 1.529717 2.538831 5.010202 4.655558 2.510789 0.000000 4.027670 3.735821 1.355518 1.222055 2.369720 5.352286 3.596268 2.568004 1.495545 4.441170 3.364117 2.924559 3.401608 0.000000 3.972906 3.448706 7.153112 6.490270 3.938828 1.009996 3.445222 5.270088 4.884505 2.149339 3.051164 6.417723 6.012671 6.156395 0.000000 2.430084 3.794698 6.241270 5.965040 3.341696 1.009999 2.643853 3.905996 3.951291 2.149342 3.050274 5.081924 4.519424 5.393109 1.749367 0.000000 2.466560 4.107841 5.272477 4.124835 2.247826 3.268872 1.090003 3.249443 3.288409 2.189197 2.915394 3.398907 4.702292 4.099124 4.126888 3.454598 0.000000 3.137545 2.931586 2.533608 3.085706 2.113289 4.041135 3.193237 2.157691 1.089998 3.657507 2.651486 3.459223 2.544050 2.082571 4.783308 3.916637 4.129193 0.000000 3.745766 3.151135 6.567256 5.303632 2.994567 1.929195 2.320022 4.852593 4.356488 1.089995 2.342832 5.580836 6.061324 5.328870 2.227950 2.783468 2.544209 4.713910 0.000000 3.495869 5.355056 2.817811 2.739547 3.151800 5.803151 3.482328 2.158386 2.570626 4.892933 4.510536 1.089997 3.231240 2.359090 6.769425 5.637716 3.511941 3.546172 5.680808 0.000000 2.581339 5.839636 4.302438 4.215754 3.493187 5.273579 3.064031 2.158385 3.256776 4.593177 4.771247 1.089996 3.238702 3.758265 6.277589 4.937180 2.915256 4.177041 5.300095 1.779954 0.000000 3.468227 6.404774 3.490719 4.300464 4.226463 6.286798 4.291222 2.158386 3.347791 5.735099 5.540665 1.090002 2.456541 3.549265 7.286436 5.836272 4.446145 4.037947 6.611220 1.779956 1.779966 0.000000 3.579884 5.114177 2.656865 4.335704 3.874682 5.507625 4.519254 2.154004 2.518997 5.368401 4.711597 3.162559 1.089999 3.116739 6.332077 5.013423 5.308761 2.197859 6.450711 3.600695 4.056749 3.102988 0.000000 3.395992 6.294755 3.604267 5.056495 4.527232 6.033852 4.710709 2.154002 3.369312 5.880807 5.604360 2.463133 1.090003 3.963735 6.962588 5.395652 5.243493 3.533765 6.893029 3.258325 3.171111 1.944032 1.779961 0.000000 2.618806 5.418973 4.201250 5.379876 4.052595 4.737767 4.126277 2.153999 3.124996 4.943260 4.792626 3.299805 1.090000 4.250305 5.575443 3.992813 4.911314 2.936764 5.977044 4.134350 3.786899 3.302738 1.779965 1.779968 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8924687 0.6103711 0.4373202</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-14.30457 -10.27888 -10.25068 -10.23958 -10.23007 -10.22494 -10.21256 -10.17219 -10.16936 -7.93182 -5.89650 -5.89357 -5.88653 -1.04590 -0.99561 -0.97378 -0.87272 -0.86631 -0.82763 -0.76467 -0.72343 -0.68724 -0.65517 -0.61595 -0.56004 -0.54636 -0.51787 -0.49525 -0.48572 -0.46435 -0.44896 -0.44626 -0.42947 -0.41242 -0.40545 -0.40019 -0.39027 -0.37783 -0.36505 -0.35670 -0.34975 -0.34360 -0.33563 -0.32605 -0.31281 -0.27390 -0.25100 -0.23586 -0.21086 -0.20473 -0.20024 -0.18126</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="212">0.01160 0.01481 0.05293 0.06694 0.10198 0.10422 0.12408 0.14092 0.14951 0.15848 0.16718 0.17523 0.17908 0.18265 0.19270 0.20025 0.21017 0.23141 0.25613 0.26729 0.27148 0.29099 0.30260 0.33125 0.34712 0.36791 0.38651 0.41760 0.42440 0.42502 0.44121 0.47649 0.48143 0.52209 0.53971 0.54527 0.55927 0.56449 0.57799 0.59541 0.60922 0.62499 0.63399 0.64055 0.65029 0.68382 0.68441 0.69576 0.71433 0.72274 0.73024 0.73870 0.74890 0.75923 0.77706 0.78267 0.82287 0.84051 0.84268 0.85685 0.85994 0.87222 0.87605 0.87809 0.88471 0.88951 0.90066 0.91469 0.91582 0.93197 0.94362 0.95179 0.96815 0.97479 0.98700 0.99509 1.01237 1.02978 1.05227 1.06328 1.06734 1.08944 1.09466 1.13104 1.14879 1.15694 1.19244 1.20460 1.22812 1.25309 1.27493 1.29901 1.35055 1.37877 1.42663 1.45215 1.47371 1.48354 1.50738 1.52581 1.55701 1.57115 1.61733 1.65184 1.67745 1.68480 1.70185 1.73800 1.74835 1.75964 1.78074 1.80542 1.80812 1.81495 1.82996 1.83745 1.86369 1.87869 1.89377 1.90883 1.91702 1.92740 1.93912 1.94918 1.97847 1.98505 2.00368 2.00925 2.02957 2.04911 2.05185 2.07190 2.07788 2.08893 2.10104 2.10755 2.11265 2.11478 2.14009 2.15579 2.17182 2.21697 2.23794 2.25893 2.27229 2.31015 2.35609 2.37264 2.39506 2.40145 2.40654 2.43980 2.44864 2.46047 2.49858 2.50805 2.52755 2.54054 2.55937 2.56881 2.58955 2.60769 2.63081 2.64760 2.65997 2.68818 2.70449 2.72405 2.74014 2.75589 2.76706 2.78059 2.80458 2.84359 2.87054 2.87921 2.89203 2.91506 2.92929 2.94992 2.95903 2.98977 3.03163 3.08293 3.12273 3.16564 3.20834 3.24266 3.27442 3.31803 3.42552 3.43062 3.45037 3.45355 3.46074 3.46562 3.48290 3.51465 3.93929 3.96450 4.09672 4.19908 4.22085 4.24045 4.35834 4.44348 4.51747 4.55712 4.64327 4.68032 4.80428 4.91682</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.7021 9.6820 1.2646</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.0792</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.2042 -114.4863 -92.6421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.6231 1.6778 -1.5632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4267 -7.7087 14.1354 -12.6231 1.6778 -1.5632</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.7509 -37.7383 2.3306 4.2159 30.2713 13.6902 8.2344 -10.8540 -6.5414 -11.2355</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1934.5176 -1340.7150 -419.3909 -104.1724 -73.5633 -36.5352 -12.2667 6.5390 4.4324 -591.8481 -391.9339 -295.1161 -33.2390 19.6138 -0.9949</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="0.580636" y3="2.133242" z3="0.128703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.854876" y3="-2.021946" z3="-0.859117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.875494" y3="-1.029754" z3="-0.718109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.685629" y3="-2.029807" z3="0.934026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.557643" y3="-0.471376" z3="0.366213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.285854" y3="0.816006" z3="-0.581432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.274418" y3="0.65803" z3="0.975367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.078468" y3="1.267949" z3="-0.113192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.697728" y3="-0.226129" z3="-0.359192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.612226" y3="0.045484" z3="0.458841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.700656" y3="-1.058537" z3="-0.135159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.93966" y3="1.461472" z3="1.179291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.761154" y3="1.875198" z3="-1.370805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.818074" y3="-1.201112" z3="0.027055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.190555" y3="0.522798" z3="-0.904752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="2.838441" y3="1.609349" z3="-1.007278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.240218" y3="0.765566" z3="2.061179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.527261" y3="-0.382289" z3="-1.427715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.415716" y3="-0.181298" z3="1.166245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.215658" y3="0.498937" z3="1.613724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.392201" y3="2.02494" z3="1.934728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.858447" y3="2.003355" z3="0.956009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.12961" y3="1.070562" z3="-2.007771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.607818" y3="2.501996" z3="-1.09271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.063529" y3="2.486045" z3="-1.949167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5806,2.1332,.1287;1.8549,-2.0219,-.8591;-2.8755,-1.0298,-.7181;-1.6856,-2.0298,.934;.5576,-.4714,.3662;3.2859,.816,-.5814;1.2744,.658,.9754;-1.0785,1.2679,-.1132;-.6977,-.2261,-.3592;2.6122,.0455,.4588;1.7007,-1.0585,-.1352;-1.9397,1.4615,1.1793;-1.7612,1.8752,-1.3708;-1.8181,-1.2011,.0271;4.1906,.5228,-.9048;2.8384,1.6093,-1.0073;1.2402,.7656,2.0612;-.5273,-.3823,-1.4277;3.4157,-.1813,1.1662;-2.2157,.4989,1.6137;-1.3922,2.0249,1.9347;-2.8584,2.0034,.956;-2.1296,1.0706,-2.0078;-2.6078,2.502,-1.0927;-1.0635,2.486,-1.9492;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.457024 0.000000 4.760931 4.835363 0.000000 4.807856 3.968703 2.268355 0.000000 2.615525 2.364005 3.643345 2.789872 0.000000 3.091538 3.190420 6.433329 5.925446 3.162044 0.000000 1.836960 3.299172 4.789388 3.998507 1.469827 2.548422 0.000000 1.886763 4.470384 2.979037 3.512906 2.435558 4.412575 2.663275 0.000000 2.727432 3.160803 2.348893 2.429324 1.470481 4.123635 2.540107 1.561329 0.000000 2.931737 2.566098 5.714579 4.796268 2.120622 1.459331 1.559405 3.929742 3.420343 0.000000 3.392863 1.214931 4.613221 3.681500 1.379352 2.495180 2.088432 3.624438 2.548596 1.550051 0.000000 2.811921 5.539658 3.268350 3.509091 3.260907 5.551826 3.319247 1.565124 2.599484 4.821176 4.618454 0.000000 2.792686 5.340902 3.179074 4.535087 3.728332 5.217019 4.025012 1.554478 2.563164 5.081526 4.702951 2.589599 0.000000 4.108778 3.866476 1.304902 1.235667 2.508301 5.521694 3.730846 2.581269 1.534585 4.622553 3.525351 2.903753 3.379487 0.000000 4.085716 3.454447 7.237009 6.665316 3.975146 1.004485 3.472318 5.380002 4.975323 2.139705 3.048359 6.542467 6.121195 6.320107 0.000000 2.581201 3.765057 6.300597 6.122036 3.379043 1.005444 2.698528 4.032136 4.036519 2.155539 3.028656 5.256728 4.621590 5.536394 1.737618 0.000000 2.457651 4.083645 5.280786 4.200615 2.206545 3.342240 1.091660 3.218165 3.255348 2.228993 2.891929 3.372482 4.692338 4.166369 4.190486 3.561139 0.000000 3.158760 2.947263 2.537115 3.103861 2.098364 4.085578 3.178539 2.180616 1.093247 3.687609 2.663011 3.491533 2.573320 2.110219 4.832231 3.933362 4.076019 0.000000 3.804111 3.150603 6.621932 5.430896 2.982076 2.016396 2.307826 4.892338 4.387413 1.094279 2.324786 5.601688 6.120930 5.452552 2.320594 2.874694 2.535793 4.723991 0.000000 3.563075 5.388789 2.865261 2.671604 3.192019 5.931769 3.551541 2.206087 2.592726 4.984761 4.563095 1.091504 3.317844 2.359186 6.883521 5.800567 3.494909 3.588537 5.689932 0.000000 2.676853 5.892908 4.309159 4.186703 3.534646 5.447640 3.146374 2.205774 3.288110 4.704458 4.833014 1.089905 3.329430 3.772002 6.440981 5.169762 2.920897 4.224795 5.345476 1.763466 0.000000 3.539576 6.458572 3.464492 4.200283 4.259321 6.444064 4.346360 2.202802 3.371803 5.831698 5.599218 1.089799 2.575760 3.494845 7.439282 6.038565 4.421830 4.099739 6.646956 1.763247 1.763019 0.000000 3.610989 5.172924 2.575054 4.296927 3.903166 5.605934 4.544964 2.175613 2.539588 5.442423 4.765572 3.216559 1.090378 3.065628 6.439035 5.096352 5.291986 2.239367 6.510927 3.667341 4.122852 3.191441 0.000000 3.434249 6.358951 3.561633 5.049290 4.581434 6.151369 4.769581 2.195731 3.410154 5.974163 5.670735 2.586718 1.089519 3.948490 7.083108 5.519588 5.269686 3.572120 6.970358 3.389811 3.297073 2.123371 1.764942 0.000000 2.673069 5.479716 4.142410 5.393768 4.090908 4.855602 4.166598 2.203358 3.165078 5.026531 4.847206 3.406553 1.092848 4.250873 5.705308 4.108664 4.934590 2.964260 6.073232 4.239127 3.924957 3.448879 1.773007 1.765956 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8894226 0.5818160 0.4237354</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="0.592199" y3="2.164794" z3="0.046665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.891429" y3="-2.014189" z3="-0.854446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.844909" y3="-1.058848" z3="-0.811026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.731178" y3="-1.992662" z3="0.912552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.570967" y3="-0.458294" z3="0.343728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.34575" y3="0.827863" z3="-0.530921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.273562" y3="0.696567" z3="0.92009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.075857" y3="1.274158" z3="-0.126505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.691245" y3="-0.230972" z3="-0.378017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.636802" y3="0.073503" z3="0.464125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.730269" y3="-1.044668" z3="-0.135543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.87723" y3="1.453385" z3="1.202939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.823061" y3="1.872244" z3="-1.34875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.869178" y3="-1.205519" z3="-0.049632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.255392" y3="0.518705" z3="-0.817293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="2.868412" y3="1.521041" z3="-1.077694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.138192" y3="0.790965" z3="2.000427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.469247" y3="-0.373802" z3="-1.441732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.288455" y3="-0.223561" z3="1.29134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.105238" y3="0.491832" z3="1.668042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.317192" y3="2.04327" z3="1.931304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.824388" y3="1.968919" z3="1.02148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.2899" y3="1.063363" z3="-1.911864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.617771" y3="2.552747" z3="-1.031557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.154526" y3="2.42784" z3="-2.01273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5922,2.1648,.0467;1.8914,-2.0142,-.8544;-2.8449,-1.0588,-.811;-1.7312,-1.9927,.9126;.571,-.4583,.3437;3.3457,.8279,-.5309;1.2736,.6966,.9201;-1.0759,1.2742,-.1265;-.6912,-.231,-.378;2.6368,.0735,.4641;1.7303,-1.0447,-.1355;-1.8772,1.4534,1.2029;-1.8231,1.8722,-1.3487;-1.8692,-1.2055,-.0496;4.2554,.5187,-.8173;2.8684,1.521,-1.0777;1.1382,.791,2.0004;-.4692,-.3738,-1.4417;3.2885,-.2236,1.2913;-2.1052,.4918,1.668;-1.3172,2.0433,1.9313;-2.8244,1.9689,1.0215;-2.2899,1.0634,-1.9119;-2.6178,2.5527,-1.0316;-1.1545,2.4278,-2.0127;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.468099 0.000000 4.789698 4.831921 0.000000 4.840690 4.030637 2.254579 0.000000 2.639942 2.366442 3.655452 2.824486 0.000000 3.114970 3.208890 6.477838 5.984494 3.180979 0.000000 1.839244 3.298323 4.800004 4.032427 1.469536 2.533108 0.000000 1.898850 4.488643 3.006831 3.490157 2.436091 4.462437 2.636046 0.000000 2.750869 3.174437 2.347583 2.418798 1.471656 4.176342 2.530983 1.573722 0.000000 2.954348 2.579277 5.740852 4.852770 2.136580 1.435891 1.566695 3.946422 3.446419 0.000000 3.410140 1.217688 4.624795 3.738825 1.384744 2.504491 2.086826 3.640244 2.566052 1.559395 0.000000 2.818005 5.519030 3.362108 3.461342 3.222799 5.538688 3.252732 1.562607 2.596737 4.777698 4.587576 0.000000 2.804683 5.398717 3.150336 4.478775 3.745299 5.336308 4.014838 1.552387 2.578148 5.139296 4.754619 2.586406 0.000000 4.174526 3.929865 1.246308 1.250774 2.582129 5.617985 3.799356 2.604625 1.563684 4.712080 3.604063 2.939178 3.341027 0.000000 4.107922 3.464860 7.273444 6.718508 3.984656 1.002515 3.455640 5.428639 5.022370 2.111889 3.047157 6.524111 6.249969 6.408792 0.000000 2.619112 3.674533 6.274470 6.120737 3.349099 1.003648 2.685973 4.064846 4.028679 2.127491 2.960724 5.265642 4.712402 5.561997 1.730954 0.000000 2.450041 4.072660 5.214515 4.143107 2.151056 3.358928 1.092870 3.107946 3.169888 2.262919 2.877928 3.188661 4.599475 4.151261 4.210773 3.605760 0.000000 3.128333 2.934036 2.551636 3.123432 2.068103 4.102167 3.124304 2.193986 1.095980 3.671500 2.644629 3.509318 2.624154 2.142312 4.848578 3.855247 3.973538 0.000000 3.810939 3.124488 6.537263 5.335721 2.887526 2.104616 2.245943 4.827076 4.315648 1.094159 2.266750 5.431783 6.122914 5.418822 2.435623 2.971935 2.481068 4.648933 0.000000 3.564243 5.349434 3.016206 2.623622 3.133468 5.887413 3.466646 2.211799 2.590015 4.910332 4.508311 1.092196 3.329593 2.426341 6.829000 5.773694 3.274111 3.618906 5.453955 0.000000 2.685593 5.875256 4.413324 4.183059 3.513313 5.411358 3.090011 2.210057 3.301053 4.654746 4.805646 1.091843 3.323237 3.844922 6.397874 5.181320 2.757165 4.235401 5.173013 1.759910 0.000000 3.558327 6.451603 3.539191 4.111094 4.228374 6.463943 4.292126 2.204069 3.368740 5.807567 5.582590 1.093531 2.574877 3.483786 7.457043 6.084003 4.248288 4.135510 6.499742 1.765504 1.762086 0.000000 3.654515 5.298394 2.454314 4.198664 3.948126 5.807152 4.566483 2.169296 2.565870 5.558555 4.874512 3.166135 1.090562 2.965256 6.658498 5.245331 5.208843 2.366695 6.560087 3.629941 4.083665 3.116122 0.000000 3.408368 6.420371 3.625443 5.022583 4.596284 6.228117 4.732526 2.198046 3.447855 5.999520 5.713990 2.598071 1.093279 3.955898 7.171026 5.582540 5.138488 3.653640 6.927283 3.434806 3.275609 2.144413 1.760882 0.000000 2.713180 5.509182 4.056905 5.332039 4.106092 5.000816 4.182625 2.212468 3.155344 5.104104 4.889191 3.436916 1.093845 4.191155 5.860126 4.228546 4.903197 2.940212 6.138964 4.266153 3.966076 3.493634 1.777934 1.766179 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8896481 0.5739564 0.4188975</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="0.592974" y3="2.177987" z3="-0.034736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.900194" y3="-1.966143" z3="-0.892821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.833627" y3="-1.126387" z3="-0.893942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.730789" y3="-1.969768" z3="0.896519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.565288" y3="-0.43157" z3="0.317894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.422186" y3="0.842362" z3="-0.435482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.258416" y3="0.735083" z3="0.886071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.082995" y3="1.284437" z3="-0.141181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.694893" y3="-0.213484" z3="-0.406908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.63202" y3="0.096085" z3="0.483962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.728802" y3="-1.010007" z3="-0.158035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.829192" y3="1.439357" z3="1.219959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.88262" y3="1.868856" z3="-1.329819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.879967" y3="-1.198676" z3="-0.083674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.310474" y3="0.459587" z3="-0.704834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="2.941323" y3="1.408222" z3="-1.112067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.088993" y3="0.855675" z3="1.959341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.471129" y3="-0.335092" z3="-1.474521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.210442" y3="-0.234217" z3="1.351964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.998572" y3="0.468194" z3="1.691759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.263176" y3="2.051036" z3="1.925507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.802749" y3="1.917699" z3="1.081407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.457167" y3="1.065089" z3="-1.793056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.591126" y3="2.63173" z3="-0.995307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.232601" y3="2.322623" z3="-2.083019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.593,2.178,-.0347;1.9002,-1.9661,-.8928;-2.8336,-1.1264,-.8939;-1.7308,-1.9698,.8965;.5653,-.4316,.3179;3.4222,.8424,-.4355;1.2584,.7351,.8861;-1.083,1.2844,-.1412;-.6949,-.2135,-.4069;2.632,.0961,.484;1.7288,-1.01,-.158;-1.8292,1.4394,1.22;-1.8826,1.8689,-1.3298;-1.88,-1.1987,-.0837;4.3105,.4596,-.7048;2.9413,1.4082,-1.1121;1.089,.8557,1.9593;-.4711,-.3351,-1.4745;3.2104,-.2342,1.352;-1.9986,.4682,1.6918;-1.2632,2.051,1.9255;-2.8027,1.9177,1.0814;-2.4572,1.0651,-1.7931;-2.5911,2.6317,-.9953;-1.2326,2.3226,-2.083;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.429328 0.000000 4.837222 4.807728 0.000000 4.844686 4.047936 2.265677 0.000000 2.633420 2.367006 3.674771 2.823620 0.000000 3.154193 3.226968 6.574295 6.019590 3.217506 0.000000 1.836483 3.297417 4.835115 4.031337 1.471167 2.537698 0.000000 1.902270 4.475561 3.073017 3.476537 2.423276 4.536375 2.615195 0.000000 2.741577 3.168974 2.375874 2.420028 1.470018 4.250408 2.527250 1.570032 0.000000 2.959910 2.585322 5.767699 4.844796 2.139481 1.423612 1.567417 3.950230 3.458009 0.000000 3.386533 1.217983 4.622863 3.741924 1.383785 2.525034 2.087285 3.629181 2.563334 1.565696 0.000000 2.826080 5.474449 3.472824 3.425848 3.169799 5.538399 3.184464 1.559973 2.581708 4.716830 4.534046 0.000000 2.810937 5.404430 3.172678 4.440120 3.741546 5.476724 4.007707 1.547193 2.568774 5.178271 4.764798 2.586250 0.000000 4.185652 3.941236 1.253485 1.256032 2.594028 5.692314 3.811729 2.608509 1.574638 4.728281 3.614462 2.943001 3.310987 0.000000 4.149908 3.424757 7.320469 6.705443 3.983284 1.004053 3.452816 5.485215 5.059198 2.088679 3.020551 6.508478 6.382089 6.438730 0.000000 2.695908 3.538129 6.310457 6.105233 3.327937 1.004587 2.697748 4.141627 4.043420 2.089182 2.868486 5.310097 4.850776 5.576589 1.714736 0.000000 2.443539 4.093352 5.239917 4.130846 2.150724 3.343523 1.093231 3.051812 3.150314 2.265976 2.893683 3.066460 4.547042 4.148372 4.199126 3.629047 0.000000 3.085589 2.936303 2.558244 3.143364 2.072732 4.198084 3.115927 2.185188 1.097568 3.694740 2.651102 3.500461 2.621189 2.159874 4.907919 3.849071 3.955163 0.000000 3.820052 3.123360 6.509288 5.256932 2.846943 2.097336 2.228677 4.792639 4.283188 1.094120 2.253265 5.311891 6.128144 5.376198 2.433486 2.973462 2.461162 4.642538 0.000000 3.552504 5.273179 3.150532 2.578327 3.044742 5.835218 3.365759 2.205494 2.562941 4.799960 4.415895 1.092906 3.332451 2.438172 6.748910 5.757399 3.123267 3.606061 5.267130 0.000000 2.702585 5.838460 4.528976 4.176643 3.477217 5.384030 3.028298 2.211638 3.300176 4.590472 4.760574 1.091936 3.318742 3.870125 6.365295 5.226651 2.638699 4.228609 5.056144 1.760919 0.000000 3.583917 6.410888 3.628969 4.036792 4.176804 6.496701 4.234360 2.203020 3.346652 5.762979 5.535579 1.093536 2.581284 3.452641 7.477613 6.169705 4.128477 4.128473 6.392371 1.766436 1.760844 0.000000 3.692370 5.383808 2.398477 4.119684 3.978861 6.038163 4.592623 2.159897 2.581040 5.658940 4.949914 3.100434 1.091209 2.894784 6.881267 5.452081 5.167165 2.450779 6.610684 3.565183 4.028080 3.018097 0.000000 3.356646 6.428289 3.767297 5.049057 4.590344 6.298823 4.685705 2.195265 3.469461 5.991576 5.711834 2.628631 1.093552 4.001104 7.241179 5.667327 5.042578 3.677780 6.883424 3.500333 3.260646 2.206210 1.763155 0.000000 2.747564 5.442838 3.984076 5.248853 4.072145 5.154861 4.188191 2.207022 3.087121 5.146081 4.856119 3.470698 1.093500 4.100733 6.007993 4.381839 4.886963 2.830823 6.170670 4.274876 4.017833 3.555688 1.779055 1.767557 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8947056 0.5679054 0.4171416</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="0.586293" y3="2.21088" z3="-0.147294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.923883" y3="-1.864709" z3="-0.980832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.86465" y3="-1.190447" z3="-0.958106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.745294" y3="-1.859753" z3="0.929713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.563425" y3="-0.376715" z3="0.259551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.544316" y3="0.898638" z3="-0.258358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.237883" y3="0.805679" z3="0.826172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.093167" y3="1.299696" z3="-0.165865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.692314" y3="-0.176676" z3="-0.46655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.626697" y3="0.157077" z3="0.493837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.731331" y3="-0.939261" z3="-0.212405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.763283" y3="1.390476" z3="1.233103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.965163" y3="1.857253" z3="-1.295507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.877759" y3="-1.197402" z3="-0.141732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.350105" y3="0.34321" z3="-0.50624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.100778" y3="1.125752" z3="-1.135572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.026159" y3="0.960638" z3="1.888194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.481088" y3="-0.248785" z3="-1.544614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.088284" y3="-0.22677" z3="1.408428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.834592" y3="0.39608" z3="1.684742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.208305" y3="2.02886" z3="1.923479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.7744" y3="1.799236" z3="1.160855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.660478" y3="1.067786" z3="-1.593763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.548819" y3="2.721236" z3="-0.965262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.369334" y3="2.156703" z3="-2.160993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5863,2.2109,-.1473;1.9239,-1.8647,-.9808;-2.8647,-1.1904,-.9581;-1.7453,-1.8598,.9297;.5634,-.3767,.2596;3.5443,.8986,-.2584;1.2379,.8057,.8262;-1.0932,1.2997,-.1659;-.6923,-.1767,-.4666;2.6267,.1571,.4938;1.7313,-.9393,-.2124;-1.7633,1.3905,1.2331;-1.9652,1.8573,-1.2955;-1.8778,-1.1974,-.1417;4.3501,.3432,-.5062;3.1008,1.1258,-1.1356;1.0262,.9606,1.8882;-.4811,-.2488,-1.5446;3.0883,-.2268,1.4084;-1.8346,.3961,1.6847;-1.2083,2.0289,1.9235;-2.7744,1.7992,1.1609;-2.6605,1.0678,-1.5938;-2.5488,2.7212,-.9653;-1.3693,2.1567,-2.161;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.369709 0.000000 4.912784 4.835824 0.000000 4.813138 4.136794 2.294512 0.000000 2.619483 2.367176 3.727807 2.824660 0.000000 3.237933 3.283879 6.777077 6.082780 3.283362 0.000000 1.829425 3.296487 4.898872 4.001824 1.474452 2.550388 0.000000 1.910809 4.447496 3.156993 3.407004 2.394917 4.655712 2.581083 0.000000 2.727120 3.155698 2.447121 2.427152 1.464281 4.375921 2.522264 1.559092 0.000000 2.965199 2.599272 5.837710 4.834449 2.144042 1.399191 1.568418 3.946920 3.471249 0.000000 3.352423 1.218199 4.662854 3.773415 1.379568 2.582035 2.089725 3.604565 2.553465 1.581903 0.000000 2.845887 5.393786 3.560276 3.264408 3.079665 5.535067 3.084571 1.553837 2.547893 4.619493 4.441790 0.000000 2.820173 5.392282 3.195527 4.337751 3.715181 5.687616 3.983320 1.532102 2.538539 5.213207 4.760007 2.579246 0.000000 4.205706 3.949920 1.280808 1.266590 2.606517 5.814282 3.828367 2.617568 1.597706 4.746439 3.619000 2.932641 3.266459 0.000000 4.217026 3.314619 7.389789 6.638441 3.929844 1.009575 3.416888 5.537142 5.069305 2.001233 2.930708 6.441708 6.542009 6.425935 0.000000 2.911500 3.217434 6.401766 6.055003 3.262198 1.008867 2.724200 4.308105 4.065890 1.953985 2.644221 5.416622 5.120980 5.583063 1.602888 0.000000 2.428950 4.125506 5.278918 4.068691 2.157571 3.309478 1.093952 2.970802 3.129130 2.269728 2.918801 2.897394 4.459583 4.148550 4.142843 3.670759 0.000000 3.023533 2.951770 2.629085 3.211811 2.088632 4.378917 3.112456 2.161800 1.100926 3.738761 2.673263 3.470866 2.588422 2.195140 4.976857 3.858294 3.939373 0.000000 3.823920 3.122056 6.478161 5.124381 2.778005 2.062203 2.197488 4.721549 4.220305 1.094019 2.230709 5.117023 6.098503 5.292135 2.362842 2.881216 2.427441 4.632640 0.000000 3.537024 5.132503 3.250035 2.380509 2.894627 5.741154 3.216367 2.188830 2.502180 4.623686 4.254187 1.094479 3.321740 2.424263 6.561530 5.731009 2.923014 3.560415 4.969808 0.000000 2.746237 5.779749 4.627196 4.049351 3.419718 5.350254 2.946878 2.215919 3.292852 4.500521 4.691823 1.091858 3.311217 3.888705 6.296100 5.361119 2.476928 4.212384 4.879940 1.764993 0.000000 3.629733 6.331285 3.665561 3.807977 4.085117 6.538456 4.146997 2.199151 3.299660 5.684492 5.448561 1.093006 2.586879 3.388294 7.460415 6.343885 3.959358 4.095513 6.207821 1.768204 1.756979 0.000000 3.733692 5.476457 2.354859 3.971898 3.989348 6.349125 4.595868 2.132870 2.587076 5.756881 5.022387 2.983330 1.093470 2.802163 7.131338 5.779738 5.072159 2.546667 6.613417 3.447009 3.924724 2.852353 0.000000 3.280010 6.405950 3.924418 5.022155 4.558895 6.399052 4.606269 2.186031 3.477530 5.957336 5.682052 2.687154 1.093701 4.060079 7.311694 5.873034 4.901263 3.664994 6.789850 3.597081 3.259016 2.328377 1.772393 0.000000 2.807560 5.330085 3.858279 5.081901 4.001598 5.417259 4.188795 2.188895 2.962119 5.197585 4.795426 3.501741 1.092587 3.947901 6.224062 4.700665 4.854366 2.637285 6.188057 4.255106 4.089643 3.624453 1.781724 1.771907 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9145463 0.5542239 0.4150318</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="0.579541" y3="2.186048" z3="-0.14733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.90223" y3="-1.84547" z3="-1.036187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.775494" y3="-1.274712" z3="-1.01283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.726735" y3="-1.930905" z3="0.893059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.551488" y3="-0.399749" z3="0.264513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.548508" y3="0.896419" z3="-0.259312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.227457" y3="0.780187" z3="0.834858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.106167" y3="1.294752" z3="-0.1554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.706195" y3="-0.18847" z3="-0.454484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.607225" y3="0.127041" z3="0.491175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.714753" y3="-0.94603" z3="-0.237338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.773055" y3="1.434323" z3="1.243161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.9777" y3="1.859631" z3="-1.284456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.870107" y3="-1.212863" z3="-0.131527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.396542" y3="0.37835" z3="-0.460494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.155081" y3="1.209557" z3="-1.140729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.03016" y3="0.94121" z3="1.898018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.494568" y3="-0.266805" z3="-1.529985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.076221" y3="-0.27525" z3="1.39493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.834334" y3="0.464193" z3="1.742455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.223027" y3="2.114296" z3="1.897215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.788732" y3="1.828897" z3="1.150269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.759026" y3="1.126063" z3="-1.501615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.456209" y3="2.797901" z3="-0.989835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.397348" y3="2.040065" z3="-2.193151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5795,2.186,-.1473;1.9022,-1.8455,-1.0362;-2.7755,-1.2747,-1.0128;-1.7267,-1.9309,.8931;.5515,-.3997,.2645;3.5485,.8964,-.2593;1.2275,.7802,.8349;-1.1062,1.2948,-.1554;-.7062,-.1885,-.4545;2.6072,.127,.4912;1.7148,-.946,-.2373;-1.7731,1.4343,1.2432;-1.9777,1.8596,-1.2845;-1.8701,-1.2129,-.1315;4.3965,.3784,-.4605;3.1551,1.2096,-1.1407;1.0302,.9412,1.898;-.4946,-.2668,-1.53;3.0762,-.2752,1.3949;-1.8343,.4642,1.7425;-1.223,2.1143,1.8972;-2.7887,1.8289,1.1503;-2.759,1.1261,-1.5016;-2.4562,2.7979,-.9898;-1.3973,2.0401,-2.1932;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.335056 0.000000 4.897164 4.712474 0.000000 4.832248 4.110800 2.272200 0.000000 2.618539 2.367791 3.669601 2.815992 0.000000 3.238896 3.291158 6.728640 6.095073 3.307049 0.000000 1.833285 3.293964 4.864173 4.010070 1.474611 2.568657 0.000000 1.906852 4.437030 3.181821 3.448077 2.407380 4.672844 2.586733 0.000000 2.717682 3.144505 2.402846 2.427644 1.464023 4.395177 2.517878 1.565048 0.000000 2.959510 2.592422 5.761996 4.814547 2.134230 1.428701 1.564761 3.945996 3.460140 0.000000 3.332675 1.217497 4.568560 3.753880 1.379661 2.599569 2.089710 3.603527 2.545986 1.574395 0.000000 2.834302 5.427724 3.665140 3.383708 3.118505 5.555700 3.098012 1.555697 2.579466 4.632637 4.474681 0.000000 2.817638 5.370593 3.245668 4.378666 3.728390 5.702427 3.991206 1.534088 2.549567 5.213086 4.754198 2.571306 0.000000 4.189704 3.930538 1.265008 1.259331 2.584980 5.816080 3.808024 2.621509 1.583784 4.714828 3.596334 2.984423 3.283449 0.000000 4.235014 3.390927 7.380771 6.682760 3.989425 1.013918 3.447102 5.586831 5.134126 2.042176 2.999295 6.487021 6.595761 6.473875 0.000000 2.928102 3.303598 6.431149 6.150685 3.367977 1.014759 2.793392 4.374513 4.163517 2.033494 2.745400 5.479049 5.175780 5.669138 1.641600 0.000000 2.436417 4.139522 5.278858 4.106027 2.166941 3.316347 1.093235 2.984193 3.134545 2.264776 2.930885 2.920619 4.474244 4.143746 4.148724 3.717698 0.000000 3.013625 2.912157 2.546753 3.187257 2.081377 4.394788 3.107096 2.168410 1.098920 3.723079 2.648279 3.495527 2.604169 2.177801 5.048068 3.956148 3.941484 0.000000 3.830139 3.123167 6.406153 5.105042 2.769046 2.081437 2.201262 4.728720 4.211239 1.094792 2.228865 5.144040 6.105648 5.260736 2.369185 2.939462 2.432948 4.615813 0.000000 3.516087 5.197817 3.391337 2.543530 2.936469 5.759243 3.209072 2.195884 2.554448 4.626750 4.301666 1.092796 3.336165 2.515075 6.609400 5.810558 2.908104 3.610844 4.978061 0.000000 2.726639 5.835394 4.729047 4.198298 3.483538 5.376001 2.985518 2.213263 3.331716 4.538387 4.748944 1.092099 3.279850 3.950252 6.336549 5.405135 2.540272 4.236272 4.944264 1.766490 0.000000 3.627200 6.347179 3.783062 3.915368 4.111994 6.558738 4.162818 2.195702 3.313904 5.696233 5.468734 1.093580 2.566438 3.426248 7.505118 6.400091 3.991372 4.103525 6.235781 1.767478 1.758071 0.000000 3.755488 5.547427 2.450082 4.018101 4.050533 6.432810 4.633658 2.138386 2.653035 5.810844 5.089860 2.932739 1.093504 2.852699 7.269468 5.925697 5.094076 2.658695 6.663614 3.437604 3.858490 2.743601 0.000000 3.209354 6.368597 4.085174 5.141889 4.565588 6.340814 4.579309 2.185944 3.502507 5.913141 5.655104 2.704129 1.093674 4.143240 7.286606 5.833711 4.893032 3.678617 6.763071 3.646688 3.212960 2.372675 1.774446 0.000000 2.848647 5.227157 3.778914 5.040019 3.973760 5.432233 4.200683 2.189226 2.909815 5.186702 4.735731 3.509462 1.093202 3.880121 6.271568 4.745730 4.882412 2.564460 6.184483 4.261846 4.094752 3.627534 1.779828 1.772984 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9005800 0.5591335 0.4160292</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="0.579357" y3="2.177808" z3="-0.137224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.906689" y3="-1.797295" z3="-1.11787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.804687" y3="-1.23688" z3="-0.962759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.769912" y3="-1.856618" z3="0.96191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.558578" y3="-0.411449" z3="0.249912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.569354" y3="0.90093" z3="-0.241108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.232779" y3="0.763952" z3="0.831964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.105285" y3="1.283563" z3="-0.155995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.708853" y3="-0.198741" z3="-0.454185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.608897" y3="0.1151" z3="0.478101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.720125" y3="-0.923424" z3="-0.291614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.788069" y3="1.417161" z3="1.23396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.973347" y3="1.849099" z3="-1.285633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.871242" y3="-1.211843" z3="-0.113165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.44229" y3="0.40517" z3="-0.396385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.211453" y3="1.265981" z3="-1.119412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.037701" y3="0.915928" z3="1.896381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.510744" y3="-0.280846" z3="-1.530886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.065583" y3="-0.321657" z3="1.372256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.80306" y3="0.455162" z3="1.752372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.278983" y3="2.140476" z3="1.87414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.823071" y3="1.753844" z3="1.122965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.81097" y3="1.164249" z3="-1.44286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.370784" y3="2.835212" z3="-1.028992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.41329" y3="1.933801" z3="-2.220892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5794,2.1778,-.1372;1.9067,-1.7973,-1.1179;-2.8047,-1.2369,-.9628;-1.7699,-1.8566,.9619;.5586,-.4114,.2499;3.5694,.9009,-.2411;1.2328,.764,.832;-1.1053,1.2836,-.156;-.7089,-.1987,-.4542;2.6089,.1151,.4781;1.7201,-.9234,-.2916;-1.7881,1.4172,1.234;-1.9733,1.8491,-1.2856;-1.8712,-1.2118,-.1132;4.4423,.4052,-.3964;3.2115,1.266,-1.1194;1.0377,.9159,1.8964;-.5107,-.2808,-1.5309;3.0656,-.3217,1.3723;-1.8031,.4552,1.7524;-1.279,2.1405,1.8741;-2.8231,1.7538,1.123;-2.811,1.1642,-1.4429;-2.3708,2.8352,-1.029;-1.4133,1.9338,-2.2209;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.304059 0.000000 4.877843 4.747124 0.000000 4.796223 4.224500 2.271384 0.000000 2.618121 2.368290 3.669259 2.831487 0.000000 3.252890 3.288402 6.761613 6.128547 3.320875 0.000000 1.834469 3.288768 4.850308 3.987533 1.474754 2.574846 0.000000 1.907366 4.414621 3.145070 3.398849 2.409620 4.691046 2.590869 0.000000 2.721752 3.136385 2.393512 2.424815 1.465394 4.422413 2.520097 1.563106 0.000000 2.958450 2.587948 5.762883 4.826563 2.129116 1.434318 1.562028 3.944938 3.460509 0.000000 3.307995 1.217028 4.585043 3.823942 1.380058 2.598166 2.084987 3.587775 2.539986 1.568728 0.000000 2.839618 5.432777 3.592078 3.285114 3.133515 5.580708 3.116697 1.554354 2.574040 4.647580 4.484768 0.000000 2.818367 5.327196 3.212264 4.338799 3.725402 5.719405 3.992619 1.532789 2.546350 5.207156 4.724055 2.563054 0.000000 4.182792 3.952840 1.262441 1.257692 2.583888 5.837830 3.798944 2.610666 1.579183 4.709779 3.607346 2.955221 3.279401 0.000000 4.258129 3.435210 7.452234 6.749230 4.020919 1.015828 3.455218 5.621829 5.186745 2.051876 3.030894 6.519166 6.635970 6.523468 0.000000 2.953651 3.329576 6.517883 6.236708 3.424408 1.016255 2.824014 4.422976 4.237539 2.059041 2.775393 5.527788 5.220135 5.743338 1.666951 0.000000 2.436795 4.147581 5.251020 4.054989 2.168490 3.313360 1.092765 2.989949 3.133385 2.263074 2.938748 2.945337 4.479110 4.126455 4.136288 3.733999 0.000000 3.029124 2.883432 2.549303 3.206648 2.081286 4.439293 3.116815 2.165913 1.097849 3.731617 2.631631 3.486999 2.595385 2.174314 5.127403 4.051757 3.946658 0.000000 3.834994 3.117896 6.383573 5.089843 2.748235 2.086012 2.197643 4.723180 4.194921 1.094911 2.222801 5.157572 6.096505 5.231744 2.356202 2.958088 2.432824 4.606519 0.000000 3.494852 5.203277 3.352342 2.443411 2.930142 5.747652 3.187290 2.194311 2.548288 4.604864 4.300141 1.092894 3.346869 2.502756 6.604851 5.835230 2.881487 3.604382 4.944858 0.000000 2.738686 5.882743 4.667151 4.129157 3.539360 5.432966 3.047933 2.210411 3.349341 4.600726 4.803397 1.091871 3.248262 3.941852 6.395274 5.467185 2.620503 4.248199 5.018888 1.769115 0.000000 3.652990 6.324758 3.646232 3.764375 4.109291 6.591757 4.185032 2.192645 3.281754 5.710308 5.459802 1.094032 2.555865 3.351014 7.544059 6.456141 4.025648 4.065679 6.248688 1.767244 1.760102 0.000000 3.771778 5.579666 2.448664 3.999045 4.086828 6.497853 4.656927 2.140004 2.693347 5.845150 5.120017 2.876745 1.093322 2.880450 7.367571 6.031961 5.101418 2.717920 6.683314 3.424646 3.781864 2.632722 0.000000 3.151311 6.305933 4.095679 5.132056 4.556047 6.296622 4.554003 2.184313 3.506749 5.870909 5.604160 2.733382 1.093727 4.179346 7.261080 5.799313 4.884591 3.663532 6.729480 3.704448 3.178500 2.450477 1.776842 0.000000 2.893416 5.114684 3.684033 4.962326 3.936158 5.460139 4.205967 2.186658 2.857485 5.173996 4.658771 3.513314 1.093411 3.814093 6.320867 4.800780 4.898506 2.489048 6.169126 4.257360 4.102443 3.633351 1.775120 1.774813 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9162247 0.5520534 0.4172405</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="0.578179" y3="2.180979" z3="-0.050433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.896013" y3="-1.73237" z3="-1.204857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.791726" y3="-1.254637" z3="-0.925297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.767864" y3="-1.829295" z3="1.017561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.567415" y3="-0.426274" z3="0.255384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.567167" y3="0.943245" z3="-0.24118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245222" y3="0.734075" z3="0.863649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.100735" y3="1.279174" z3="-0.135536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.708969" y3="-0.203808" z3="-0.432295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.615216" y3="0.116356" z3="0.448728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.722985" y3="-0.905417" z3="-0.329791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.847982" y3="1.415006" z3="1.218977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.923312" y3="1.85826" z3="-1.283116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.867326" y3="-1.205411" z3="-0.068019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.420563" y3="0.417698" z3="-0.413461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.201729" y3="1.236147" z3="-1.143863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.071385" y3="0.856449" z3="1.935136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.527025" y3="-0.293498" z3="-1.509959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.098115" y3="-0.350663" z3="1.312623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.808318" y3="0.477466" z3="1.778657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.431209" y3="2.210731" z3="1.839408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.902125" y3="1.654329" z3="1.046196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.811418" y3="1.231768" z3="-1.406181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.23155" y3="2.887068" z3="-1.07419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.363918" y3="1.8413" z3="-2.223159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5782,2.181,-.0504;1.896,-1.7324,-1.2049;-2.7917,-1.2546,-.9253;-1.7679,-1.8293,1.0176;.5674,-.4263,.2554;3.5672,.9432,-.2412;1.2452,.7341,.8636;-1.1007,1.2792,-.1355;-.709,-.2038,-.4323;2.6152,.1164,.4487;1.723,-.9054,-.3298;-1.848,1.415,1.219;-1.9233,1.8583,-1.2831;-1.8673,-1.2054,-.068;4.4206,.4177,-.4135;3.2017,1.2361,-1.1439;1.0714,.8564,1.9351;-.527,-.2935,-1.51;3.0981,-.3507,1.3126;-1.8083,.4775,1.7787;-1.4312,2.2107,1.8394;-2.9021,1.6543,1.0462;-2.8114,1.2318,-1.4062;-2.2315,2.8871,-1.0742;-1.3639,1.8413,-2.2232;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.287620 0.000000 4.891330 4.720305 0.000000 4.767266 4.286319 2.270071 0.000000 2.625149 2.367142 3.655684 2.828942 0.000000 3.240744 3.298536 6.762708 6.142797 3.334766 0.000000 1.836851 3.284143 4.842753 3.958944 1.475065 2.579889 0.000000 1.907681 4.381021 3.146963 3.381904 2.417457 4.681166 2.607492 0.000000 2.736746 3.117577 2.384360 2.421889 1.466816 4.431432 2.525462 1.562300 0.000000 2.943017 2.582515 5.744788 4.829132 2.127279 1.437333 1.559045 3.937233 3.453826 0.000000 3.303705 1.216359 4.567188 3.854210 1.381068 2.612739 2.083385 3.575412 2.533212 1.564029 0.000000 2.843303 5.458795 3.551839 3.251534 3.186372 5.628361 3.187136 1.552912 2.577714 4.711678 4.531540 0.000000 2.807331 5.242708 3.251509 4.349177 3.713462 5.662882 3.988984 1.526077 2.539813 5.160595 4.673566 2.542168 0.000000 4.177133 3.966460 1.261691 1.256029 2.576744 5.846402 3.783856 2.601035 1.574070 4.701838 3.612320 2.919472 3.296312 0.000000 4.243214 3.409171 7.421306 6.737464 4.000798 1.016939 3.437135 5.595008 5.167080 2.023229 3.005754 6.553940 6.563251 6.503181 0.000000 2.995215 3.243564 6.494096 6.226198 3.414841 1.016943 2.847824 4.419250 4.227689 2.033291 2.726846 5.578045 5.164538 5.728347 1.639787 0.000000 2.437235 4.152294 5.249990 4.014536 2.172770 3.312523 1.092373 3.030592 3.146194 2.267280 2.942558 3.057380 4.508767 4.110951 4.114049 3.763345 0.000000 3.078105 2.834529 2.528732 3.207290 2.081313 4.461137 3.135408 2.165982 1.096589 3.725334 2.613387 3.480087 2.575099 2.169604 5.117298 4.046906 3.968119 0.000000 3.823246 3.113176 6.365193 5.094228 2.743704 2.075695 2.193501 4.731160 4.190488 1.094355 2.212748 5.252640 6.068931 5.224210 2.306212 2.926265 2.439729 4.594766 0.000000 3.455849 5.244692 3.358369 2.429413 2.963311 5.761295 3.197998 2.192612 2.561447 4.633223 4.339126 1.092610 3.360695 2.499154 6.603628 5.849554 2.908746 3.612629 4.997606 0.000000 2.758627 5.990492 4.637174 4.136493 3.668437 5.560497 3.208722 2.208488 3.392973 4.763817 4.936066 1.091702 3.180654 3.936814 6.521780 5.595876 2.847142 4.278665 5.230011 1.774855 0.000000 3.686797 6.289602 3.515830 3.663741 4.122136 6.634358 4.252137 2.186833 3.232420 5.758765 5.462351 1.094690 2.534829 3.238888 7.568461 6.498328 4.149169 3.996130 6.331970 1.765763 1.761353 0.000000 3.772058 5.566556 2.532557 4.041489 4.114172 6.490517 4.675056 2.131483 2.725733 5.842361 5.127084 2.802363 1.093787 2.936294 7.345049 6.018867 5.136285 2.748755 6.694666 3.423211 3.660218 2.490168 0.000000 3.072656 6.196213 4.182068 5.180203 4.536541 6.172315 4.525321 2.178333 3.504825 5.786818 5.529504 2.751855 1.094124 4.230062 7.126356 5.678989 4.908037 3.634735 6.677208 3.758197 3.096293 2.542706 1.785073 0.000000 2.933915 4.943198 3.648001 4.913116 3.874934 5.389836 4.190696 2.177939 2.796179 5.093909 4.545137 3.502049 1.094024 3.765700 6.225902 4.730351 4.918541 2.401334 6.100507 4.251125 4.079885 3.617972 1.770379 1.779479 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9194309 0.5504815 0.4189772</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="0.580782" y3="2.153247" z3="-0.003439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.892297" y3="-1.680109" z3="-1.280815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.802667" y3="-1.244025" z3="-0.889774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.773585" y3="-1.832927" z3="1.041501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568109" y3="-0.457474" z3="0.255155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.551339" y3="0.971392" z3="-0.227078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.243581" y3="0.688374" z3="0.891051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.096615" y3="1.26711" z3="-0.125947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.714702" y3="-0.222596" z3="-0.42141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.611849" y3="0.099991" z3="0.437229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.72313" y3="-0.892573" z3="-0.369814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.869395" y3="1.43341" z3="1.210859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.886369" y3="1.870568" z3="-1.284516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.868605" y3="-1.212759" z3="-0.043599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.402398" y3="0.449753" z3="-0.419121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.179732" y3="1.243687" z3="-1.133284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.077321" y3="0.789052" z3="1.965719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.540415" y3="-0.327059" z3="-1.497591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.121147" y3="-0.391833" z3="1.271542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.691336" y3="0.585032" z3="1.874481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.588749" y3="2.35378" z3="1.726356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.945999" y3="1.479131" z3="1.015646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.796904" y3="1.278607" z3="-1.413899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.154758" y3="2.912135" z3="-1.083523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.321074" y3="1.824767" z3="-2.220751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5808,2.1532,-.0034;1.8923,-1.6801,-1.2808;-2.8027,-1.244,-.8898;-1.7736,-1.8329,1.0415;.5681,-.4575,.2552;3.5513,.9714,-.2271;1.2436,.6884,.8911;-1.0966,1.2671,-.1259;-.7147,-.2226,-.4214;2.6118,.1,.4372;1.7231,-.8926,-.3698;-1.8694,1.4334,1.2109;-1.8864,1.8706,-1.2845;-1.8686,-1.2128,-.0436;4.4024,.4498,-.4191;3.1797,1.2437,-1.1333;1.0773,.7891,1.9657;-.5404,-.3271,-1.4976;3.1211,-.3918,1.2715;-1.6913,.585,1.8745;-1.5887,2.3538,1.7264;-2.946,1.4791,1.0156;-2.7969,1.2786,-1.4139;-2.1548,2.9121,-1.0835;-1.3211,1.8248,-2.2208;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.248104 0.000000 4.875938 4.731361 0.000000 4.746001 4.342257 2.266195 0.000000 2.623527 2.368020 3.645772 2.827320 0.000000 3.204841 3.300491 6.761704 6.150473 3.342734 0.000000 1.839909 3.278346 4.824689 3.934830 1.474312 2.579934 0.000000 1.901027 4.353553 3.130471 3.381044 2.427083 4.658449 2.616436 0.000000 2.738176 3.107953 2.371135 2.419609 1.469187 4.434240 2.527309 1.566008 0.000000 2.921520 2.576468 5.734483 4.830460 2.126215 1.443360 1.557018 3.928363 3.450690 0.000000 3.273562 1.216041 4.569104 3.886269 1.383463 2.614783 2.078254 3.560149 2.528746 1.557666 0.000000 2.827729 5.482041 3.528784 3.272128 3.229588 5.627209 3.216827 1.553027 2.596146 4.738993 4.562341 0.000000 2.794262 5.185137 3.270491 4.374809 3.716830 5.612073 3.990897 1.526485 2.549331 5.131599 4.636821 2.533434 0.000000 4.163063 3.986666 1.260739 1.253427 2.568517 5.846364 3.764781 2.598557 1.566734 4.693503 3.620703 2.928459 3.323717 0.000000 4.204692 3.402857 7.416425 6.744390 3.997434 1.016508 3.428063 5.567150 5.161082 2.015375 2.997123 6.554373 6.505091 6.498495 0.000000 2.976305 3.198099 6.483603 6.223391 3.412080 1.016585 2.855693 4.393452 4.221773 2.024116 2.695957 5.569981 5.106979 5.719025 1.623352 0.000000 2.446459 4.159439 5.228915 3.982037 2.176960 3.310948 1.092104 3.054440 3.151692 2.272853 2.949516 3.109365 4.529588 4.089387 4.105937 3.772353 0.000000 3.105074 2.792101 2.515562 3.199271 2.077968 4.476900 3.149501 2.175348 1.095196 3.723260 2.591394 3.493013 2.585837 2.159316 5.118392 4.054560 3.982121 0.000000 3.815293 3.111953 6.363104 5.107648 2.748700 2.071065 2.199289 4.742845 4.196244 1.094236 2.213423 5.314198 6.060289 5.225049 2.282151 2.908873 2.460405 4.591223 0.000000 3.338922 5.284807 3.495942 2.558739 2.968859 5.661402 3.097023 2.195594 2.622440 4.562714 4.344968 1.091717 3.416124 2.634863 6.512488 5.762619 2.777663 3.677961 4.947504 0.000000 2.781953 6.118253 4.611066 4.246376 3.836615 5.669868 3.390192 2.203196 3.466203 4.938262 5.089329 1.091595 3.063890 3.991398 6.642456 5.669943 3.100580 4.322005 5.470682 1.777902 0.000000 3.732445 6.218010 3.326672 3.513538 4.083838 6.634573 4.265372 2.183669 3.152727 5.755542 5.417124 1.095113 2.562574 3.086915 7.557586 6.495992 4.191175 3.919887 6.354230 1.763856 1.764156 0.000000 3.763396 5.546199 2.576512 4.093632 4.137998 6.465533 4.688996 2.133058 2.752128 5.836987 5.121996 2.788116 1.093723 2.991048 7.314815 5.983322 5.164408 2.770723 6.710088 3.537905 3.532256 2.442362 0.000000 3.037379 6.124238 4.210818 5.213121 4.534350 6.087654 4.515835 2.177780 3.512648 5.739458 5.479343 2.744494 1.094209 4.263575 7.035698 5.589542 4.924601 3.642792 6.655652 3.792091 2.920196 2.661968 1.786032 0.000000 2.939631 4.846998 3.658428 4.921969 3.861055 5.333235 4.189529 2.179350 2.792313 5.050504 4.480745 3.497108 1.094620 3.777081 6.155864 4.666636 4.934728 2.400571 6.069823 4.294760 3.991385 3.637872 1.768438 1.780642 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9234435 0.5496217 0.4211491</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="0.594232" y3="2.073838" z3="0.174255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.858129" y3="-1.528797" z3="-1.478932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.862176" y3="-1.17038" z3="-0.728894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.787719" y3="-1.803004" z3="1.150234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568647" y3="-0.5492" z3="0.253064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.485013" y3="1.040263" z3="-0.207414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.24815" y3="0.540693" z3="0.973754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.071474" y3="1.239233" z3="-0.100843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733947" y3="-0.269786" z3="-0.383267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.604053" y3="0.044031" z3="0.399866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.713799" y3="-0.866078" z3="-0.470202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.940103" y3="1.455386" z3="1.160808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.746093" y3="1.915881" z3="-1.297958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.889441" y3="-1.199665" z3="0.063347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.344306" y3="0.5660" z3="-0.468985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.082793" y3="1.315969" z3="-1.099263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.110376" y3="0.559421" z3="2.055966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.59504" y3="-0.423645" z3="-1.455504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.191897" y3="-0.508727" z3="1.138631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.461729" y3="1.057585" z3="2.056246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.157823" y3="2.516663" z3="1.292078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.886839" y3="0.916386" z3="1.038933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.691211" y3="1.402668" z3="-1.495003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-1.944896" y3="2.972632" z3="-1.09332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.132395" y3="1.841314" z3="-2.202617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5942,2.0738,.1743;1.8581,-1.5288,-1.4789;-2.8622,-1.1704,-.7289;-1.7877,-1.803,1.1502;.5686,-.5492,.2531;3.485,1.0403,-.2074;1.2482,.5407,.9738;-1.0715,1.2392,-.1008;-.7339,-.2698,-.3833;2.6041,.044,.3999;1.7138,-.8661,-.4702;-1.9401,1.4554,1.1608;-1.7461,1.9159,-1.298;-1.8894,-1.1997,.0633;4.3443,.566,-.469;3.0828,1.316,-1.0993;1.1104,.5594,2.056;-.595,-.4236,-1.4555;3.1919,-.5087,1.1386;-1.4617,1.0576,2.0562;-2.1578,2.5167,1.2921;-2.8868,.9164,1.0389;-2.6912,1.4027,-1.495;-1.9449,2.9726,-1.0933;-1.1324,1.8413,-2.2026;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.160462 0.000000 4.825700 4.792942 0.000000 4.653615 4.503322 2.255170 0.000000 2.624347 2.371114 3.622244 2.815920 0.000000 3.093633 3.295996 6.741342 6.142401 3.353151 0.000000 1.848605 3.266578 4.766714 3.839344 1.472748 2.578427 0.000000 1.883301 4.259541 3.067131 3.366512 2.452293 4.562075 2.650165 0.000000 2.750903 3.082928 2.336640 2.410979 1.476395 4.421174 2.535172 1.571886 0.000000 2.865378 2.561264 5.712140 4.823096 2.125170 1.461971 1.553863 3.897270 3.442967 0.000000 3.211209 1.215551 4.593372 3.970425 1.391005 2.615416 2.069020 3.510912 2.520830 1.542034 0.000000 2.789018 5.504557 3.363902 3.261969 3.337094 5.610370 3.322140 1.546933 2.610594 4.818745 4.626056 0.000000 2.769383 4.988884 3.330838 4.452581 3.720257 5.414837 4.002163 1.531681 2.576478 5.030924 4.516118 2.509029 0.000000 4.110566 4.065861 1.254877 1.247273 2.549764 5.828838 3.701644 2.577644 1.548969 4.674560 3.657771 2.873375 3.402988 0.000000 4.092723 3.404298 7.417274 6.770213 4.002577 1.015740 3.415892 5.469867 5.147285 2.013910 2.995066 6.552940 6.293038 6.500811 0.000000 2.896403 3.120360 6.454593 6.205653 3.410070 1.016460 2.874782 4.273251 4.194613 2.023464 2.651640 5.509705 4.870063 5.692380 1.597221 0.000000 2.469959 4.173164 5.150614 3.847124 2.184713 3.315569 1.091107 3.142362 3.168434 2.288966 2.962717 3.302951 4.609578 4.007969 4.102892 3.797139 0.000000 3.210592 2.690715 2.495091 3.180407 2.071022 4.510830 3.198217 2.197102 1.092089 3.727641 2.548981 3.490708 2.612111 2.141165 5.133201 4.084069 4.025578 0.000000 3.787813 3.109842 6.370026 5.145081 2.768990 2.072951 2.215088 4.771582 4.217288 1.094018 2.213779 5.495057 6.016596 5.239620 2.251115 2.889566 2.513001 4.591041 0.000000 2.966754 5.496208 3.831720 3.018293 3.155258 5.440102 2.963513 2.199619 2.871028 4.505714 4.490812 1.090365 3.473934 3.041342 6.350471 5.538653 2.619903 3.908654 4.995156 0.000000 3.003236 6.338147 4.263182 4.337812 4.232341 6.022444 3.950499 2.179956 3.549437 5.439247 5.434889 1.091303 2.690492 3.923379 7.013138 5.884236 3.885286 4.317048 6.147848 1.788130 0.000000 3.768981 5.901973 2.735034 2.935223 3.834830 6.493783 4.152533 2.167687 2.839824 5.596365 5.159509 1.096213 2.785920 2.534609 7.395001 6.353586 4.139989 3.642834 6.244350 1.756645 1.776635 0.000000 3.745801 5.412045 2.690117 4.253224 4.182368 6.319412 4.728248 2.143348 2.804272 5.785865 5.059796 2.760485 1.093372 3.137424 7.158995 5.788199 5.269963 2.780451 6.723125 3.773868 3.048493 2.587580 0.000000 2.976869 5.905468 4.258962 5.278725 4.531441 5.831191 4.514717 2.180034 3.533249 5.612418 5.339477 2.717196 1.094588 4.330014 6.762819 5.293602 5.007622 3.672599 6.594551 3.717610 2.437903 3.108361 1.784131 0.000000 2.947004 4.563398 3.772837 4.995209 3.826026 5.093425 4.177074 2.187159 2.815233 4.895323 4.293257 3.480511 1.095715 3.867204 5.884400 4.388758 4.980843 2.444784 5.948624 4.342879 3.704118 3.800159 1.767210 1.780611 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9407307 0.5471948 0.4296638</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="0.588946" y3="2.105045" z3="0.117609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.876637" y3="-1.567002" z3="-1.440614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.868262" y3="-1.18965" z3="-0.758023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.759951" y3="-1.85523" z3="1.096876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.569563" y3="-0.516184" z3="0.237131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.523354" y3="1.002984" z3="-0.198367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.244802" y3="0.589435" z3="0.938523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.083262" y3="1.254068" z3="-0.107156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.734588" y3="-0.252488" z3="-0.39448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.610713" y3="0.052701" z3="0.415873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.718333" y3="-0.865407" z3="-0.460091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.915029" y3="1.457108" z3="1.180312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.799181" y3="1.895223" z3="-1.299922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.888531" y3="-1.213403" z3="0.030552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389748" y3="0.524654" z3="-0.431324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.138145" y3="1.322402" z3="-1.083917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.089378" y3="0.625542" z3="2.01831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.592099" y3="-0.383137" z3="-1.471623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.151707" y3="-0.499148" z3="1.190306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.476921" y3="0.937937" z3="2.034851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.996742" y3="2.520669" z3="1.414509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.925234" y3="1.061521" z3="1.030739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.745218" y3="1.36798" z3="-1.453299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.007502" y3="2.953263" z3="-1.114313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.208296" y3="1.809798" z3="-2.217485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5889,2.105,.1176;1.8766,-1.567,-1.4406;-2.8683,-1.1897,-.758;-1.76,-1.8552,1.0969;.5696,-.5162,.2371;3.5234,1.003,-.1984;1.2448,.5894,.9385;-1.0833,1.2541,-.1072;-.7346,-.2525,-.3945;2.6107,.0527,.4159;1.7183,-.8654,-.4601;-1.915,1.4571,1.1803;-1.7992,1.8952,-1.2999;-1.8885,-1.2134,.0306;4.3897,.5247,-.4313;3.1381,1.3224,-1.0839;1.0894,.6255,2.0183;-.5921,-.3831,-1.4716;3.1517,-.4991,1.1903;-1.4769,.9379,2.0349;-1.9967,2.5207,1.4145;-2.9252,1.0615,1.0307;-2.7452,1.368,-1.4533;-2.0075,2.9533,-1.1143;-1.2083,1.8098,-2.2175;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.191674 0.000000 4.855310 4.808575 0.000000 4.707447 4.443726 2.260974 0.000000 2.624024 2.372233 3.641776 2.821141 0.000000 3.150417 3.295403 6.780385 6.144945 3.349987 0.000000 1.844213 3.272572 4.791734 3.876854 1.473191 2.579794 0.000000 1.889698 4.300877 3.095418 3.402254 2.446253 4.614354 2.637245 0.000000 2.751715 3.104970 2.358602 2.417497 1.472847 4.443505 2.530556 1.572844 0.000000 2.896311 2.570768 5.739394 4.817330 2.126470 1.453699 1.557870 3.919476 3.455554 0.000000 3.229990 1.216026 4.607685 3.937303 1.388434 2.611031 2.072901 3.530676 2.529190 1.551315 0.000000 2.796256 5.512824 3.416304 3.317016 3.310086 5.628764 3.285704 1.546169 2.606939 4.799903 4.613710 0.000000 2.785062 5.051577 3.309536 4.451076 3.713268 5.508075 3.997693 1.531767 2.562390 5.077993 4.549649 2.521295 0.000000 4.142170 4.057813 1.257890 1.251208 2.563399 5.852630 3.727253 2.599199 1.560639 4.689850 3.656679 2.907625 3.382558 0.000000 4.152717 3.421902 7.464870 6.768902 4.015469 1.016715 3.430942 5.530910 5.183062 2.026191 3.011570 6.573968 6.398106 6.530770 0.000000 2.924826 3.172899 6.518707 6.232539 3.423913 1.017159 2.865703 4.333475 4.237176 2.034624 2.681703 5.538902 4.975135 5.739322 1.621355 0.000000 2.460086 4.170273 5.163900 3.888694 2.178610 3.313662 1.091512 3.103709 3.149498 2.282633 2.959896 3.228033 4.578921 4.025027 4.111366 3.782442 0.000000 3.179870 2.738094 2.518057 3.182471 2.070508 4.525424 3.182594 2.187109 1.094354 3.743074 2.567856 3.488467 2.584076 2.150955 5.169633 4.119939 4.003052 0.000000 3.807919 3.112532 6.364967 5.096279 2.752508 2.079167 2.210134 4.763626 4.204245 1.094056 2.216419 5.431284 6.037014 5.221033 2.282675 2.913816 2.490727 4.595151 0.000000 3.050535 5.440582 3.776587 2.960015 3.087776 5.476700 2.954855 2.200705 2.805320 4.484807 4.436940 1.091656 3.484388 2.968991 6.377353 5.583311 2.585296 3.850131 4.919621 0.000000 2.922409 6.313782 4.387017 4.393797 4.146639 5.947789 3.803135 2.180411 3.543427 5.321352 5.364832 1.092102 2.792553 3.983761 6.941069 5.834812 3.671541 4.328380 5.972946 1.777661 0.000000 3.777858 6.006220 2.875881 3.141607 3.915683 6.564938 4.197686 2.173647 2.925201 5.660609 5.243887 1.095160 2.719381 2.692659 7.478959 6.426849 4.157220 3.713808 6.276174 1.766670 1.771579 0.000000 3.758679 5.475018 2.653304 4.226491 4.170779 6.403363 4.716694 2.141769 2.790994 5.823209 5.088986 2.762800 1.093844 3.098269 7.256953 5.895123 5.225649 2.775368 6.726703 3.736403 3.180131 2.509336 0.000000 2.996440 5.968736 4.246361 5.298325 4.528215 5.935732 4.514344 2.180791 3.523537 5.664155 5.375137 2.740864 1.094211 4.322728 6.876731 5.397992 4.982196 3.641785 6.621771 3.776280 2.565579 3.003692 1.781083 0.000000 2.961404 4.639301 3.725884 4.972096 3.820486 5.207331 4.179397 2.185854 2.792986 4.960524 4.337086 3.488393 1.094698 3.828334 6.014986 4.518194 4.962229 2.396867 5.996157 4.349099 3.783962 3.749501 1.772375 1.778547 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9316684 0.5457246 0.4245087</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="0.589055" y3="2.117047" z3="0.118775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.880611" y3="-1.597769" z3="-1.408149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.884265" y3="-1.15806" z3="-0.755156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.748072" y3="-1.878146" z3="1.067282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.56948" y3="-0.504848" z3="0.237715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.52364" y3="0.988388" z3="-0.210636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245321" y3="0.601979" z3="0.936064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081837" y3="1.262605" z3="-0.109823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.730748" y3="-0.242226" z3="-0.397743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.613395" y3="0.055763" z3="0.423625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.720555" y3="-0.883298" z3="-0.437315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.905057" y3="1.449585" z3="1.179004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.809066" y3="1.896046" z3="-1.30064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.89315" y3="-1.203435" z3="0.022073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.387299" y3="0.506932" z3="-0.44777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.128664" y3="1.315789" z3="-1.089012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.088716" y3="0.640192" z3="2.015821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.586013" y3="-0.367434" z3="-1.476348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.14891" y3="-0.483072" z3="1.210664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.457956" y3="0.930886" z3="2.030103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.987273" y3="2.511602" z3="1.423768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.913969" y3="1.051958" z3="1.029706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.733602" y3="1.337683" z3="-1.472831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.060722" y3="2.9427" z3="-1.103903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.203405" y3="1.847814" z3="-2.210295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5891,2.117,.1188;1.8806,-1.5978,-1.4081;-2.8843,-1.1581,-.7552;-1.7481,-1.8781,1.0673;.5695,-.5048,.2377;3.5236,.9884,-.2106;1.2453,.602,.9361;-1.0818,1.2626,-.1098;-.7307,-.2422,-.3977;2.6134,.0558,.4236;1.7206,-.8833,-.4373;-1.9051,1.4496,1.179;-1.8091,1.896,-1.3006;-1.8932,-1.2034,.0221;4.3873,.5069,-.4478;3.1287,1.3158,-1.089;1.0887,.6402,2.0158;-.586,-.3674,-1.4763;3.1489,-.4831,1.2107;-1.458,.9309,2.0301;-1.9873,2.5116,1.4238;-2.914,1.052,1.0297;-2.7336,1.3377,-1.4728;-2.0607,2.9427,-1.1039;-1.2034,1.8478,-2.2103;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.218942 0.000000 4.853250 4.829471 0.000000 4.724764 4.401558 2.265113 0.000000 2.624665 2.371161 3.652511 2.818719 0.000000 3.161357 3.289648 6.779749 6.135229 3.340334 0.000000 1.842303 3.276860 4.797025 3.889555 1.472929 2.579723 0.000000 1.890557 4.317810 3.086231 3.419615 2.443670 4.614735 2.635521 0.000000 2.752242 3.110886 2.367305 2.420223 1.470840 4.432746 2.529144 1.571839 0.000000 2.905129 2.574206 5.752144 4.814217 2.127542 1.449352 1.559670 3.923744 3.456404 0.000000 3.254474 1.215979 4.623947 3.909592 1.387034 2.608775 2.077995 3.544792 2.534052 1.555705 0.000000 2.791091 5.505544 3.391111 3.333304 3.290771 5.622683 3.271444 1.540691 2.593715 4.788501 4.604334 0.000000 2.795455 5.082521 3.283469 4.455929 3.713262 5.518126 4.000843 1.532369 2.559336 5.090962 4.574747 2.521345 0.000000 4.146841 4.054911 1.260338 1.252495 2.568866 5.848064 3.734287 2.599419 1.565678 4.696357 3.656827 2.894330 3.370968 0.000000 4.164145 3.411096 7.466079 6.754758 4.008657 1.016827 3.434538 5.531428 5.172827 2.027219 3.007386 6.567247 6.407181 6.526113 0.000000 2.924103 3.185640 6.510508 6.215575 3.409449 1.017223 2.856123 4.323188 4.219043 2.035003 2.691368 5.522694 4.976210 5.727095 1.627760 0.000000 2.455513 4.166429 5.166875 3.910130 2.177701 3.317711 1.091724 3.101139 3.148714 2.280633 2.956031 3.212174 4.579654 4.033053 4.119185 3.775951 0.000000 3.177711 2.757283 2.535187 3.178472 2.071728 4.508828 3.180138 2.184093 1.095452 3.745024 2.581852 3.477403 2.578774 2.157028 5.153283 4.096595 4.001908 0.000000 3.808634 3.115976 6.381164 5.093841 2.756911 2.079834 2.208254 4.763433 4.206747 1.093869 2.217253 5.410984 6.045525 5.230109 2.294366 2.919729 2.480806 4.602505 0.000000 3.041448 5.418644 3.762409 2.983597 3.063411 5.462648 2.934759 2.197906 2.792752 4.463464 4.413881 1.092391 3.485494 2.962584 6.362908 5.560046 2.563249 3.839417 4.888146 0.000000 2.914815 6.314049 4.361046 4.410690 4.128278 5.946564 3.786051 2.175250 3.532751 5.310139 5.360687 1.092954 2.798762 3.971789 6.939490 5.823817 3.648892 4.320076 5.949274 1.773832 0.000000 3.772981 5.996014 2.840914 3.153765 3.896834 6.556318 4.184608 2.167858 2.911868 5.649025 5.232224 1.094669 2.713634 2.672862 7.469170 6.408743 4.142881 3.703290 6.256801 1.770714 1.773305 0.000000 3.765722 5.469188 2.601247 4.214854 4.151053 6.392826 4.709125 2.142838 2.768276 5.816376 5.083754 2.780510 1.093702 3.065677 7.242107 5.874858 5.221810 2.742184 6.717159 3.750107 3.213313 2.525245 0.000000 3.032815 6.020177 4.197152 5.296447 4.539108 5.983508 4.535457 2.183834 3.522961 5.702203 5.420393 2.732269 1.094313 4.299574 6.923905 5.438455 4.995316 3.642866 6.650820 3.772628 2.565222 2.975773 1.779032 0.000000 2.951265 4.693255 3.738717 4.992189 3.830261 5.204057 4.177073 2.183856 2.806603 4.971613 4.376297 3.483999 1.093902 3.843089 6.013354 4.506345 4.957038 2.413955 6.006549 4.345863 3.776437 3.749269 1.773581 1.777039 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9297918 0.5468402 0.4231588</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="0.590556" y3="2.129567" z3="0.112457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.881023" y3="-1.61014" z3="-1.402214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.907823" y3="-1.128634" z3="-0.719852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.718947" y3="-1.898922" z3="1.049525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568874" y3="-0.489641" z3="0.223164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.541628" y3="0.967863" z3="-0.198912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.246071" y3="0.613714" z3="0.923312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081754" y3="1.272664" z3="-0.114234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.732743" y3="-0.231363" z3="-0.403289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.615578" y3="0.052475" z3="0.426796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717484" y3="-0.878273" z3="-0.44489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.901062" y3="1.444073" z3="1.173205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.817613" y3="1.898822" z3="-1.300664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.896267" y3="-1.192611" z3="0.029927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.396867" y3="0.473689" z3="-0.441298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.151554" y3="1.32226" z3="-1.069173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.085554" y3="0.649586" z3="2.002649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.596377" y3="-0.35391" z3="-1.484261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.130118" y3="-0.49293" z3="1.223327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.420585" y3="0.968547" z3="2.032213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.036342" y3="2.505566" z3="1.398828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.887323" y3="0.989419" z3="1.039164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.725866" y3="1.316404" z3="-1.477575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.096706" y3="2.937503" z3="-1.096689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.205387" y3="1.872953" z3="-2.206538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5906,2.1296,.1125;1.881,-1.6101,-1.4022;-2.9078,-1.1286,-.7199;-1.7189,-1.8989,1.0495;.5689,-.4896,.2232;3.5416,.9679,-.1989;1.2461,.6137,.9233;-1.0818,1.2727,-.1142;-.7327,-.2314,-.4033;2.6156,.0525,.4268;1.7175,-.8783,-.4449;-1.9011,1.4441,1.1732;-1.8176,1.8988,-1.3007;-1.8963,-1.1926,.0299;4.3969,.4737,-.4413;3.1516,1.3223,-1.0692;1.0856,.6496,2.0026;-.5964,-.3539,-1.4843;3.1301,-.4929,1.2233;-1.4206,.9685,2.0322;-2.0363,2.5056,1.3988;-2.8873,.9894,1.0392;-2.7259,1.3164,-1.4776;-2.0967,2.9375,-1.0967;-1.2054,1.873,-2.2065;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.236146 0.000000 4.852552 4.861122 0.000000 4.737153 4.365112 2.266598 0.000000 2.621636 2.370466 3.658553 2.811240 0.000000 3.186744 3.294183 6.801625 6.119698 3.337624 0.000000 1.839836 3.279750 4.794851 3.888522 1.471800 2.579611 0.000000 1.892694 4.329838 3.076936 3.437922 2.438058 4.634192 2.632391 0.000000 2.755196 3.119398 2.374086 2.421574 1.467432 4.444115 2.527791 1.570815 0.000000 2.917848 2.578592 5.763487 4.794147 2.127053 1.444651 1.561111 3.930882 3.461337 0.000000 3.260016 1.216077 4.640232 3.883820 1.384427 2.606957 2.078517 3.545645 2.534529 1.559712 0.000000 2.793429 5.501378 3.349038 3.350236 3.277562 5.633148 3.264412 1.535626 2.580192 4.784737 4.594061 0.000000 2.801684 5.099317 3.269770 4.467213 3.704339 5.549956 3.997966 1.530092 2.553413 5.103558 4.576191 2.516702 0.000000 4.150658 4.061191 1.260757 1.252956 2.570685 5.855827 3.732992 2.600344 1.570179 4.697285 3.658340 2.873884 3.366544 0.000000 4.187670 3.405168 7.483550 6.727185 4.002880 1.017051 3.436464 5.546225 5.177976 2.025833 3.001151 6.573597 6.433450 6.527031 0.000000 2.933719 3.213119 6.545606 6.211817 3.409305 1.017403 2.846559 4.339961 4.236143 2.034097 2.699747 5.529198 5.007857 5.745702 1.632515 0.000000 2.451161 4.163198 5.149868 3.907501 2.175170 3.313679 1.091797 3.092999 3.141785 2.276143 2.953665 3.199854 4.571745 4.022011 4.119297 3.762570 0.000000 3.182134 2.778913 2.554858 3.172900 2.071602 4.530154 3.182345 2.181354 1.096409 3.759514 2.590213 3.463678 2.569032 2.164693 5.167705 4.126601 3.999305 0.000000 3.815874 3.114781 6.374699 5.051777 2.749601 2.079909 2.205516 4.758808 4.199522 1.093928 2.219678 5.391406 6.047400 5.213281 2.304339 2.924197 2.468385 4.608375 0.000000 3.012991 5.417151 3.766153 3.045829 3.058908 5.440724 2.909746 2.194203 2.800818 4.439275 4.403892 1.093104 3.482974 2.984296 6.340811 5.536078 2.526528 3.846271 4.847588 0.000000 2.949020 6.334873 4.296009 4.429703 4.140121 6.002587 3.818305 2.172704 3.526724 5.348164 5.379673 1.093606 2.775471 3.945887 6.992908 5.865621 3.681779 4.308399 5.976126 1.772783 0.000000 3.775495 5.954423 2.753308 3.115722 3.846917 6.547114 4.152050 2.161165 2.865867 5.615583 5.186033 1.094252 2.728752 2.600385 7.450984 6.404990 4.102139 3.663419 6.200070 1.771412 1.775452 0.000000 3.766708 5.458366 2.566216 4.211704 4.124272 6.406086 4.694072 2.136286 2.742666 5.809920 5.062253 2.779071 1.093358 3.042360 7.246886 5.891595 5.204184 2.706421 6.697843 3.760768 3.187985 2.543023 0.000000 3.055515 6.049523 4.163339 5.304710 4.537912 6.039561 4.544729 2.183355 3.518937 5.731494 5.434431 2.724157 1.094695 4.285707 6.976131 5.491266 4.996723 3.637939 6.668586 3.758185 2.533342 2.996994 1.780134 0.000000 2.944316 4.722796 3.757399 5.009264 3.825350 5.232963 4.170286 2.180222 2.811271 4.984813 4.383586 3.477148 1.093662 3.857042 6.038151 4.536496 4.945937 2.418986 6.013150 4.339500 3.753578 3.760867 1.775665 1.777493 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9303442 0.5467318 0.4217549</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="0.591516" y3="2.127487" z3="0.117333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.878791" y3="-1.614597" z3="-1.398472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.910063" y3="-1.124956" z3="-0.715048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.717457" y3="-1.89933" z3="1.049935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568622" y3="-0.492126" z3="0.225973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.534793" y3="0.968723" z3="-0.20665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.246398" y3="0.610233" z3="0.92648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081038" y3="1.272057" z3="-0.113855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.731871" y3="-0.232803" z3="-0.402522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.614848" y3="0.051711" z3="0.425627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717744" y3="-0.887461" z3="-0.436989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.904154" y3="1.444112" z3="1.172866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.811137" y3="1.902345" z3="-1.302185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.895176" y3="-1.193982" z3="0.030167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.393141" y3="0.481699" z3="-0.451184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.139662" y3="1.327444" z3="-1.072429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.087451" y3="0.645192" z3="2.006157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.593959" y3="-0.357063" z3="-1.482861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.134608" y3="-0.489062" z3="1.221995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.425042" y3="0.968471" z3="2.032603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.043666" y3="2.505034" z3="1.39734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.888533" y3="0.985923" z3="1.03791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.717936" y3="1.319674" z3="-1.485199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.091417" y3="2.940113" z3="-1.095797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.195615" y3="1.879844" z3="-2.206213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5915,2.1275,.1173;1.8788,-1.6146,-1.3985;-2.9101,-1.125,-.715;-1.7175,-1.8993,1.0499;.5686,-.4921,.226;3.5348,.9687,-.2067;1.2464,.6102,.9265;-1.081,1.2721,-.1139;-.7319,-.2328,-.4025;2.6148,.0517,.4256;1.7177,-.8875,-.437;-1.9042,1.4441,1.1729;-1.8111,1.9023,-1.3022;-1.8952,-1.194,.0302;4.3931,.4817,-.4512;3.1397,1.3274,-1.0724;1.0875,.6452,2.0062;-.594,-.3571,-1.4829;3.1346,-.4891,1.222;-1.425,.9685,2.0326;-2.0437,2.505,1.3973;-2.8885,.9859,1.0379;-2.7179,1.3197,-1.4852;-2.0914,2.9401,-1.0958;-1.1956,1.8798,-2.2062;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.237680 0.000000 4.851010 4.862091 0.000000 4.734592 4.359905 2.266523 0.000000 2.621964 2.369664 3.658858 2.808076 0.000000 3.179713 3.291857 6.795448 6.114806 3.334578 0.000000 1.840013 3.279511 4.793919 3.885561 1.471491 2.578614 0.000000 1.892788 4.329388 3.074482 3.437606 2.439098 4.626717 2.633869 0.000000 2.755462 3.117182 2.374475 2.420397 1.467492 4.436941 2.527944 1.571576 0.000000 2.915093 2.577926 5.762840 4.792201 2.126656 1.444639 1.560595 3.929359 3.459380 0.000000 3.265819 1.216188 4.642232 3.877555 1.384302 2.607708 2.079496 3.549805 2.535819 1.559149 0.000000 2.794553 5.502559 3.343080 3.350906 3.280281 5.631270 3.268339 1.537132 2.582274 4.787330 4.598479 0.000000 2.799725 5.098403 3.273671 4.471463 3.705672 5.536317 3.998127 1.530502 2.555987 5.098973 4.580893 2.518831 0.000000 4.150107 4.057185 1.260994 1.252608 2.569288 5.849610 3.732031 2.600944 1.569829 4.695579 3.655870 2.874957 3.371863 0.000000 4.181409 3.407898 7.482496 6.727709 4.004226 1.016735 3.437509 5.541218 5.174807 2.028796 3.005420 6.574170 6.421487 6.525530 0.000000 2.923807 3.217407 6.537672 6.205490 3.406895 1.017047 2.845079 4.328537 4.227518 2.036443 2.707663 5.522232 4.989359 5.737848 1.634760 0.000000 2.451695 4.162255 5.149612 3.905953 2.175254 3.315217 1.091874 3.096733 3.143651 2.276672 2.952161 3.206611 4.574645 4.022830 4.122237 3.762277 0.000000 3.184173 2.775429 2.558033 3.171103 2.071219 4.520289 3.182373 2.182992 1.096172 3.755778 2.592130 3.466082 2.572759 2.163990 5.161303 4.116545 4.000612 0.000000 3.812338 3.116208 6.379227 5.055789 2.752518 2.079978 2.204794 4.760011 4.201712 1.093977 2.217759 5.397101 6.045718 5.216905 2.307771 2.926449 2.468257 4.608240 0.000000 3.012986 5.418471 3.759962 3.045559 3.061364 5.441894 2.913491 2.194946 2.802388 4.443369 4.406866 1.093129 3.484538 2.984456 6.344871 5.532323 2.533344 3.847886 4.855090 0.000000 2.953836 6.338264 4.288316 4.430071 4.144770 6.004352 3.825768 2.174994 3.529315 5.353950 5.387207 1.093347 2.775741 3.946382 6.995957 5.861174 3.692367 4.311474 5.984136 1.774058 0.000000 3.776423 5.951978 2.743928 3.113880 3.846529 6.542808 4.153458 2.162284 2.865542 5.615590 5.186780 1.094144 2.734348 2.598901 7.449457 6.396038 4.106343 3.663737 6.203845 1.769612 1.775017 0.000000 3.764724 5.454115 2.570265 4.217801 4.124584 6.391751 4.694193 2.135951 2.743507 5.804962 5.064134 2.782630 1.093291 3.048234 7.234557 5.872129 5.208212 2.706055 6.697216 3.764286 3.188847 2.550798 0.000000 3.054534 6.049755 4.164125 5.306997 4.539068 6.027536 4.545212 2.183457 3.520851 5.727699 5.440042 2.723953 1.094584 4.289177 6.964827 5.474069 4.999399 3.641918 6.666539 3.757435 2.531266 3.001159 1.780444 0.000000 2.941773 4.723932 3.767191 5.015673 3.828093 5.215856 4.170024 2.181855 2.816317 4.978784 4.390421 3.479951 1.093909 3.865124 6.022386 4.515001 4.947809 2.426722 6.009589 4.341750 3.754416 3.766881 1.775137 1.777541 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9297050 0.5474213 0.4219810</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="0.591796" y3="2.127049" z3="0.117369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.878358" y3="-1.614021" z3="-1.400142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.910945" y3="-1.125015" z3="-0.709177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.713894" y3="-1.900195" z3="1.052018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568782" y3="-0.491748" z3="0.22472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.535491" y3="0.969633" z3="-0.203812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.246421" y3="0.609556" z3="0.926403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081194" y3="1.271894" z3="-0.114658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.732397" y3="-0.233173" z3="-0.402211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.614515" y3="0.051282" z3="0.425115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.7173" y3="-0.885935" z3="-0.439212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.90478" y3="1.444459" z3="1.171981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.810506" y3="1.903193" z3="-1.30308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.894052" y3="-1.194286" z3="0.033394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.391918" y3="0.481142" z3="-0.451857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.140189" y3="1.329626" z3="-1.068998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.087527" y3="0.643961" z3="2.006128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.596234" y3="-0.358326" z3="-1.482573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.133997" y3="-0.491138" z3="1.220682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.426047" y3="0.967092" z3="2.030973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.04451" y3="2.505228" z3="1.396086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.888826" y3="0.985676" z3="1.036354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.717374" y3="1.32083" z3="-1.487604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.090389" y3="2.940826" z3="-1.0960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.194637" y3="1.88107" z3="-2.206919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5918,2.127,.1174;1.8784,-1.614,-1.4001;-2.9109,-1.125,-.7092;-1.7139,-1.9002,1.052;.5688,-.4917,.2247;3.5355,.9696,-.2038;1.2464,.6096,.9264;-1.0812,1.2719,-.1147;-.7324,-.2332,-.4022;2.6145,.0513,.4251;1.7173,-.8859,-.4392;-1.9048,1.4445,1.172;-1.8105,1.9032,-1.3031;-1.8941,-1.1943,.0334;4.3919,.4811,-.4519;3.1402,1.3296,-1.069;1.0875,.644,2.0061;-.5962,-.3583,-1.4826;3.134,-.4911,1.2207;-1.426,.9671,2.031;-2.0445,2.5052,1.3961;-2.8888,.9857,1.0364;-2.7174,1.3208,-1.4876;-2.0904,2.9408,-1.096;-1.1946,1.8811,-2.2069;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.237180 0.000000 4.850597 4.863536 0.000000 4.733759 4.358814 2.266196 0.000000 2.621097 2.369528 3.658100 2.806913 0.000000 3.179326 3.294324 6.797021 6.113025 3.334762 0.000000 1.840069 3.279704 4.792447 3.883052 1.471198 2.578156 0.000000 1.893151 4.328964 3.073535 3.438545 2.438859 4.627429 2.634443 0.000000 2.755739 3.117475 2.373959 2.420141 1.467301 4.438578 2.528068 1.571487 0.000000 2.914603 2.578125 5.762032 4.789196 2.126044 1.444685 1.560334 3.929315 3.459365 0.000000 3.264141 1.216321 4.642273 3.876285 1.383937 2.608517 2.079213 3.548680 2.535446 1.558984 0.000000 2.794821 5.502932 3.339659 3.352244 3.280962 5.631592 3.269165 1.537372 2.582056 4.787775 4.598494 0.000000 2.799793 5.097837 3.276238 4.474549 3.705527 5.537113 3.998612 1.530615 2.556940 5.098731 4.579402 2.518978 0.000000 4.149428 4.057373 1.261064 1.252342 2.568213 5.849679 3.730131 2.600904 1.569373 4.693832 3.655174 2.873929 3.374540 0.000000 4.180186 3.406896 7.481829 6.724088 4.002579 1.016669 3.436604 5.540212 5.174101 2.028058 3.003771 6.573678 6.420037 6.523491 0.000000 2.921928 3.219772 6.539951 6.204239 3.406353 1.017057 2.843675 4.328300 4.228932 2.035404 2.707389 5.521494 4.989305 5.738378 1.633283 0.000000 2.452083 4.162520 5.146838 3.902694 2.175395 3.313974 1.091895 3.097641 3.143499 2.276524 2.952436 3.207881 4.575492 4.020030 4.121553 3.760313 0.000000 3.185642 2.776179 2.558094 3.170281 2.071211 4.524362 3.183604 2.182658 1.096077 3.757122 2.592183 3.465398 2.573158 2.163635 5.162242 4.120811 4.001332 0.000000 3.812478 3.115480 6.377106 5.051331 2.751775 2.079478 2.204784 4.760173 4.201111 1.094078 2.217688 5.397980 6.045685 5.213957 2.307613 2.925380 2.468484 4.608671 0.000000 3.013149 5.417914 3.753699 3.043443 3.061063 5.441611 2.913759 2.194438 2.800387 4.443381 4.406376 1.093129 3.484251 2.980085 6.344234 5.530982 2.534381 3.845819 4.855616 0.000000 2.954361 6.338455 4.285033 4.431190 4.145270 6.004511 3.826801 2.175187 3.529073 5.354546 5.386978 1.093151 2.775375 3.945374 6.995672 5.860017 3.694066 4.310931 5.985475 1.775230 0.000000 3.776505 5.951553 2.739049 3.115921 3.846633 6.542945 4.153772 2.162009 2.864480 5.615467 5.186195 1.094176 2.734513 2.597641 7.448393 6.395298 4.107142 3.661600 6.203979 1.768992 1.775194 0.000000 3.765173 5.453600 2.574019 4.222754 4.125083 6.392948 4.695211 2.136460 2.744655 5.805109 5.063129 2.783700 1.093437 3.052392 7.233248 5.872508 5.209759 2.705332 6.697505 3.764710 3.189235 2.551880 0.000000 3.054277 6.048974 4.165814 5.309540 4.538508 6.027614 4.545243 2.183309 3.521328 5.727074 5.438195 2.723472 1.094485 4.291063 6.963136 5.473175 4.999794 3.642298 6.666303 3.756985 2.530286 3.001174 1.780688 0.000000 2.941795 4.723330 3.771670 5.018792 3.827895 5.217017 4.170517 2.182091 2.817917 4.978491 4.388677 3.480215 1.093942 3.868591 6.020767 4.515492 4.948583 2.428509 6.009400 4.341501 3.754132 3.767071 1.774827 1.777524 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9297072 0.5474842 0.4220359</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="0.592018" y3="2.126898" z3="0.117515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.878449" y3="-1.613264" z3="-1.401975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.912825" y3="-1.122763" z3="-0.703544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.710719" y3="-1.903091" z3="1.05169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.569053" y3="-0.491544" z3="0.223123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536121" y3="0.970238" z3="-0.201422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.246263" y3="0.60883" z3="0.926085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081216" y3="1.271688" z3="-0.115103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.732875" y3="-0.233675" z3="-0.401951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.614364" y3="0.050901" z3="0.424802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.71731" y3="-0.885244" z3="-0.440848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.905135" y3="1.445166" z3="1.17135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.809823" y3="1.9031" z3="-1.303693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.893562" y3="-1.194727" z3="0.035436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.391308" y3="0.481127" z3="-0.452552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.140232" y3="1.333538" z3="-1.065008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.086981" y3="0.642576" z3="2.005779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.598055" y3="-0.35956" z3="-1.482387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.133106" y3="-0.492971" z3="1.219955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.426514" y3="0.967468" z3="2.030214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.045061" y3="2.505952" z3="1.394631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.888867" y3="0.985741" z3="1.035321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.717809" y3="1.322041" z3="-1.487182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.087703" y3="2.941372" z3="-1.097347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.194534" y3="1.878883" z3="-2.207907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.592,2.1269,.1175;1.8784,-1.6133,-1.402;-2.9128,-1.1228,-.7035;-1.7107,-1.9031,1.0517;.5691,-.4915,.2231;3.5361,.9702,-.2014;1.2463,.6088,.9261;-1.0812,1.2717,-.1151;-.7329,-.2337,-.402;2.6144,.0509,.4248;1.7173,-.8852,-.4408;-1.9051,1.4452,1.1713;-1.8098,1.9031,-1.3037;-1.8936,-1.1947,.0354;4.3913,.4811,-.4526;3.1402,1.3335,-1.065;1.087,.6426,2.0058;-.5981,-.3596,-1.4824;3.1331,-.493,1.22;-1.4265,.9675,2.0302;-2.0451,2.506,1.3946;-2.8889,.9857,1.0353;-2.7178,1.322,-1.4872;-2.0877,2.9414,-1.0973;-1.1945,1.8789,-2.2079;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.237047 0.000000 4.849573 4.866693 0.000000 4.734564 4.357361 2.266014 0.000000 2.620671 2.369328 3.657954 2.806484 0.000000 3.179202 3.296011 6.798653 6.111926 3.334747 0.000000 1.840205 3.279821 4.790837 3.881915 1.470915 2.577855 0.000000 1.893465 4.328811 3.071555 3.440480 2.438601 4.627973 2.634505 0.000000 2.756355 3.118065 2.373525 2.419959 1.467049 4.440039 2.527940 1.571541 0.000000 2.914459 2.578397 5.761985 4.787214 2.125610 1.444636 1.560215 3.929267 3.459554 0.000000 3.263594 1.216448 4.643660 3.874928 1.383600 2.609255 2.079097 3.548269 2.535638 1.558981 0.000000 2.794835 5.503772 3.335405 3.356031 3.282010 5.631814 3.269698 1.537497 2.582242 4.788234 4.599141 0.000000 2.799778 5.096845 3.276071 4.477135 3.704665 5.537540 3.998338 1.530456 2.557101 5.098213 4.578213 2.518854 0.000000 4.149462 4.058249 1.261019 1.252192 2.567911 5.850182 3.728883 2.601109 1.569115 4.693037 3.655273 2.873929 3.375916 0.000000 4.179490 3.406221 7.482367 6.721754 4.001532 1.016681 3.436314 5.539619 5.174046 2.027899 3.002894 6.573555 6.418760 6.522745 0.000000 2.919105 3.223241 6.542444 6.203862 3.406048 1.017101 2.841966 4.327444 4.230456 2.035000 2.708740 5.519917 4.988429 5.739527 1.633063 0.000000 2.452293 4.162694 5.143472 3.901004 2.175394 3.313214 1.091901 3.097580 3.142747 2.276503 2.952546 3.208299 4.575260 4.017658 4.121654 3.758057 0.000000 3.187230 2.776925 2.558757 3.168921 2.070828 4.527764 3.184341 2.182632 1.096069 3.758389 2.592694 3.465230 2.572925 2.163245 5.163434 4.124994 4.001366 0.000000 3.812639 3.115082 6.375717 5.047711 2.751007 2.079354 2.204654 4.759928 4.200431 1.094147 2.217345 5.398389 6.045039 5.211807 2.308511 2.925276 2.468524 4.608905 0.000000 3.012834 5.418753 3.748549 3.046045 3.062121 5.441320 2.914011 2.194120 2.799876 4.443663 4.407076 1.093124 3.483858 2.978651 6.344109 5.528976 2.534524 3.845220 4.855877 0.000000 2.954470 6.338996 4.280529 4.434980 4.146203 6.004614 3.827717 2.175247 3.529177 5.355192 5.387450 1.093023 2.774837 3.945299 6.995630 5.857614 3.695316 4.310710 5.986439 1.775808 0.000000 3.776396 5.951684 2.733133 3.119881 3.846979 6.542954 4.153709 2.161675 2.863744 5.615355 5.186186 1.094214 2.734386 2.597084 7.447775 6.393933 4.106936 3.660124 6.203615 1.768791 1.775430 0.000000 3.765343 5.454252 2.574721 4.226297 4.125252 6.394419 4.695359 2.136252 2.745532 5.805476 5.063319 2.782695 1.093497 3.054811 7.233059 5.873245 5.209499 2.705765 6.697467 3.763673 3.187331 2.550564 0.000000 3.052895 6.047138 4.165705 5.313125 4.537280 6.026230 4.544267 2.183040 3.521372 5.725487 5.436185 2.723775 1.094443 4.292808 6.960327 5.469688 4.999247 3.641903 6.664942 3.757007 2.530092 3.002437 1.780797 0.000000 2.942935 4.721000 3.771673 5.019438 3.826105 5.218306 4.170424 2.182053 2.817359 4.977990 4.386540 3.480294 1.093971 3.868890 6.019686 4.515951 4.948628 2.427508 6.008693 4.341217 3.754317 3.766563 1.774792 1.777633 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9297359 0.5475088 0.4220079</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="0.59195" y3="2.12691" z3="0.118171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.878955" y3="-1.613237" z3="-1.402739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.914801" y3="-1.12017" z3="-0.698337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.707484" y3="-1.906711" z3="1.050445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.569355" y3="-0.491395" z3="0.221966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536415" y3="0.970524" z3="-0.200301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.246163" y3="0.608244" z3="0.925996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081303" y3="1.271628" z3="-0.115321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733134" y3="-0.233992" z3="-0.401738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.614418" y3="0.05065" z3="0.424762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717569" y3="-0.885069" z3="-0.441696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.90573" y3="1.445696" z3="1.170803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.809128" y3="1.903043" z3="-1.304283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.893132" y3="-1.195119" z3="0.037011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.390598" y3="0.480981" z3="-0.454091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.139578" y3="1.336524" z3="-1.062345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.086507" y3="0.641385" z3="2.005649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.599373" y3="-0.360569" z3="-1.482255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.132836" y3="-0.493868" z3="1.219713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.427848" y3="0.967554" z3="2.029837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.044755" y3="2.506566" z3="1.394125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.889723" y3="0.98706" z3="1.034064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.717353" y3="1.322372" z3="-1.487751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.086504" y3="2.941562" z3="-1.098414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.193564" y3="1.87811" z3="-2.208291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5919,2.1269,.1182;1.879,-1.6132,-1.4027;-2.9148,-1.1202,-.6983;-1.7075,-1.9067,1.0504;.5694,-.4914,.222;3.5364,.9705,-.2003;1.2462,.6082,.926;-1.0813,1.2716,-.1153;-.7331,-.234,-.4017;2.6144,.0507,.4248;1.7176,-.8851,-.4417;-1.9057,1.4457,1.1708;-1.8091,1.903,-1.3043;-1.8931,-1.1951,.037;4.3906,.481,-.4541;3.1396,1.3365,-1.0623;1.0865,.6414,2.0056;-.5994,-.3606,-1.4823;3.1328,-.4939,1.2197;-1.4278,.9676,2.0298;-2.0448,2.5066,1.3941;-2.8897,.9871,1.0341;-2.7174,1.3224,-1.4878;-2.0865,2.9416,-1.0984;-1.1936,1.8781,-2.2083;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.237718 0.000000 4.848455 4.870256 0.000000 4.735677 4.355087 2.265944 0.000000 2.620459 2.369229 3.658095 2.805975 0.000000 3.179391 3.296795 6.799797 6.110755 3.334511 0.000000 1.840359 3.280002 4.789519 3.881303 1.470691 2.577799 0.000000 1.893621 4.329321 3.069580 3.442812 2.438582 4.628304 2.634675 0.000000 2.756811 3.118866 2.373385 2.419956 1.466881 4.440775 2.527816 1.571670 0.000000 2.914658 2.578603 5.762329 4.785560 2.125376 1.444628 1.560215 3.929482 3.459802 0.000000 3.263815 1.216503 4.645427 3.873142 1.383409 2.609540 2.079132 3.548456 2.536029 1.559057 0.000000 2.794725 5.504910 3.331002 3.360419 3.283087 5.632287 3.270426 1.537561 2.582483 4.788995 4.600099 0.000000 2.799762 5.096654 3.275592 4.479878 3.704046 5.537436 3.998181 1.530375 2.557199 5.097913 4.577687 2.518839 0.000000 4.149470 4.059106 1.261016 1.252149 2.567738 5.850326 3.727947 2.601368 1.569033 4.692580 3.655469 2.873943 3.377090 0.000000 4.179270 3.405001 7.482793 6.719472 4.000558 1.016706 3.436322 5.539096 5.173640 2.027901 3.001887 6.573789 6.417296 6.521944 0.000000 2.916975 3.225854 6.543956 6.202941 3.405406 1.017130 2.840583 4.326303 4.230936 2.034884 2.709758 5.518515 4.986900 5.739859 1.633088 0.000000 2.452334 4.162740 5.140534 3.900205 2.175354 3.313095 1.091897 3.097598 3.142115 2.276551 2.952592 3.208951 4.575165 4.015786 4.122265 3.756448 0.000000 3.188756 2.778059 2.559829 3.167497 2.070606 4.529897 3.185008 2.182849 1.096098 3.759558 2.593470 3.465238 2.572765 2.162974 5.163830 4.127495 4.001447 0.000000 3.812870 3.114877 6.375350 5.045144 2.750807 2.079365 2.204645 4.760069 4.200281 1.094168 2.217273 5.399208 6.044729 5.210652 2.309527 2.925434 2.468595 4.609532 0.000000 3.012998 5.420149 3.743335 3.049395 3.063618 5.442190 2.915116 2.194142 2.799804 4.444873 4.408440 1.093129 3.483801 2.977416 6.345153 5.528030 2.535538 3.845136 4.857150 0.000000 2.953710 6.339616 4.276517 4.439469 4.146722 6.004255 3.827912 2.175256 3.529325 5.355285 5.387811 1.092999 2.775097 3.945532 6.995188 5.854959 3.695627 4.310818 5.986691 1.775742 0.000000 3.776263 5.953138 2.728051 3.125999 3.848449 6.543637 4.154604 2.161585 2.864153 5.616377 5.187473 1.094206 2.733968 2.597925 7.448074 6.392929 4.107782 3.659736 6.204743 1.768905 1.775533 0.000000 3.765336 5.454455 2.574524 4.229569 4.124965 6.394603 4.695276 2.136072 2.745691 5.805409 5.063157 2.782418 1.093487 3.056469 7.231830 5.872378 5.209313 2.705210 6.697299 3.763263 3.187463 2.549843 0.000000 3.052515 6.046790 4.164589 5.316672 4.536759 6.025679 4.544147 2.183021 3.521521 5.725042 5.435563 2.723902 1.094459 4.294032 6.958625 5.467118 4.999402 3.641834 6.664638 3.757192 2.530557 3.002117 1.780823 0.000000 2.943193 4.720042 3.772572 5.020792 3.824734 5.218088 4.169962 2.181959 2.817198 4.977280 4.385284 3.480293 1.093970 3.869821 6.017645 4.514713 4.948283 2.427319 6.007931 4.341167 3.754582 3.766138 1.774811 1.777666 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9296249 0.5475587 0.4219352</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="0.591888" y3="2.126989" z3="0.118585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879526" y3="-1.613186" z3="-1.403071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.916625" y3="-1.117394" z3="-0.694331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.704985" y3="-1.910219" z3="1.048561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.569571" y3="-0.491257" z3="0.221242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536588" y3="0.970672" z3="-0.199658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.246071" y3="0.607918" z3="0.92597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081321" y3="1.271695" z3="-0.115438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733259" y3="-0.234102" z3="-0.401611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.614501" y3="0.050503" z3="0.424957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717864" y3="-0.88504" z3="-0.442046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.906056" y3="1.44605" z3="1.170436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.808752" y3="1.902896" z3="-1.304721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892926" y3="-1.195324" z3="0.037877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.390021" y3="0.480679" z3="-0.455224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.138998" y3="1.338243" z3="-1.060719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.086053" y3="0.640707" z3="2.005575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.600164" y3="-0.361122" z3="-1.482181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.132764" y3="-0.494223" z3="1.219867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.428524" y3="0.967915" z3="2.029688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.044554" y3="2.506995" z3="1.393857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.890188" y3="0.987901" z3="1.033302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.717052" y3="1.322319" z3="-1.488037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.085946" y3="2.941577" z3="-1.099326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.192985" y3="1.877488" z3="-2.208572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5919,2.127,.1186;1.8795,-1.6132,-1.4031;-2.9166,-1.1174,-.6943;-1.705,-1.9102,1.0486;.5696,-.4913,.2212;3.5366,.9707,-.1997;1.2461,.6079,.926;-1.0813,1.2717,-.1154;-.7333,-.2341,-.4016;2.6145,.0505,.425;1.7179,-.885,-.442;-1.9061,1.4461,1.1704;-1.8088,1.9029,-1.3047;-1.8929,-1.1953,.0379;4.39,.4807,-.4552;3.139,1.3382,-1.0607;1.0861,.6407,2.0056;-.6002,-.3611,-1.4822;3.1328,-.4942,1.2199;-1.4285,.9679,2.0297;-2.0446,2.507,1.3939;-2.8902,.9879,1.0333;-2.7171,1.3223,-1.488;-2.0859,2.9416,-1.0993;-1.193,1.8775,-2.2086;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.238202 0.000000 4.847320 4.873519 0.000000 4.737037 4.352866 2.265903 0.000000 2.620352 2.369198 3.658400 2.805622 0.000000 3.179561 3.297026 6.800638 6.109965 3.334304 0.000000 1.840489 3.280092 4.788540 3.881336 1.470537 2.577809 0.000000 1.893653 4.329798 3.067768 3.445058 2.438606 4.628476 2.634745 0.000000 2.757058 3.119526 2.373389 2.420045 1.466779 4.441155 2.527690 1.571771 0.000000 2.914896 2.578708 5.762824 4.784482 2.125262 1.444680 1.560233 3.929687 3.460016 0.000000 3.264115 1.216511 4.647163 3.871537 1.383326 2.609631 2.079178 3.548748 2.536407 1.559131 0.000000 2.794600 5.505678 3.327138 3.364494 3.283726 5.632541 3.270800 1.537550 2.582575 4.789439 4.600747 0.000000 2.799837 5.096655 3.274463 4.482025 3.703640 5.537406 3.998111 1.530348 2.557157 5.097873 4.577533 2.518845 0.000000 4.149527 4.059843 1.261016 1.252150 2.567728 5.850434 3.727424 2.601613 1.569052 4.692421 3.655736 2.873973 3.377665 0.000000 4.179164 3.403714 7.483187 6.717652 3.999763 1.016737 3.436322 5.538659 5.173179 2.027866 3.000964 6.573834 6.416317 6.521315 0.000000 2.915587 3.227136 6.544843 6.202075 3.404768 1.017158 2.839627 4.325399 4.230965 2.034847 2.710233 5.517449 4.985840 5.739872 1.633125 0.000000 2.452338 4.162752 5.138273 3.900384 2.175303 3.313163 1.091892 3.097476 3.141613 2.276587 2.952616 3.209167 4.575050 4.014619 4.122783 3.755436 0.000000 3.189692 2.778990 2.560986 3.166226 2.070475 4.531143 3.185406 2.183023 1.096121 3.760409 2.594152 3.465199 2.572538 2.162800 5.163837 4.128778 4.001429 0.000000 3.813085 3.114881 6.375547 5.043629 2.750857 2.079433 2.204700 4.760253 4.200355 1.094168 2.217348 5.399704 6.044691 5.210201 2.310207 2.925583 2.468689 4.610155 0.000000 3.012944 5.421172 3.739417 3.053308 3.064644 5.442640 2.915690 2.194174 2.799902 4.445544 4.409384 1.093145 3.483827 2.977009 6.345680 5.527207 2.535891 3.845224 4.857880 0.000000 2.953227 6.340119 4.272848 4.443682 4.147071 6.004060 3.828005 2.175261 3.529421 5.355364 5.388157 1.093025 2.775404 3.945737 6.994914 5.853217 3.695664 4.310911 5.986836 1.775540 0.000000 3.776120 5.954136 2.723542 3.131140 3.849323 6.544001 4.155063 2.161514 2.864369 5.616975 5.188324 1.094177 2.733692 2.598437 7.448116 6.392085 4.108084 3.659472 6.205437 1.769081 1.775597 0.000000 3.765344 5.454626 2.573325 4.231774 4.124632 6.394654 4.695119 2.135932 2.745579 5.805387 5.063103 2.782176 1.093473 3.057143 7.230875 5.871642 5.208986 2.704667 6.697232 3.763018 3.187637 2.549306 0.000000 3.052483 6.046742 4.162846 5.319630 4.536520 6.025509 4.544240 2.183074 3.521576 5.725028 5.435437 2.724110 1.094478 4.294698 6.957660 5.465548 4.999599 3.641695 6.664705 3.757429 2.531114 3.001959 1.780839 0.000000 2.943413 4.719530 3.772689 5.021731 3.823814 5.217941 4.169671 2.181894 2.816961 4.976977 4.384657 3.480273 1.093966 3.870222 6.016249 4.513805 4.947997 2.427026 6.007604 4.341158 3.754857 3.765848 1.774870 1.777665 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9295660 0.5475966 0.4218605</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="0.59183" y3="2.127139" z3="0.118823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879953" y3="-1.613451" z3="-1.402621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.91831" y3="-1.114436" z3="-0.691476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.703062" y3="-1.913949" z3="1.045816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.569619" y3="-0.491136" z3="0.22116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536451" y3="0.970699" z3="-0.199754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.2460" y3="0.607902" z3="0.926077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081265" y3="1.271876" z3="-0.115429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733291" y3="-0.234051" z3="-0.401468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.614529" y3="0.050495" z3="0.425306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.718051" y3="-0.885193" z3="-0.441753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.906185" y3="1.446292" z3="1.170264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.808513" y3="1.902824" z3="-1.304988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892905" y3="-1.1955" z3="0.037995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389517" y3="0.480404" z3="-0.456064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.13828" y3="1.338483" z3="-1.060473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.085773" y3="0.640641" z3="2.005653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.600319" y3="-0.361243" z3="-1.48205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.132957" y3="-0.493888" z3="1.220319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.428638" y3="0.968525" z3="2.029749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.044702" y3="2.50727" z3="1.393722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.890243" y3="0.988119" z3="1.03302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.716552" y3="1.321897" z3="-1.488375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.086033" y3="2.941483" z3="-1.099846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.192431" y3="1.877478" z3="-2.208625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5918,2.1271,.1188;1.88,-1.6135,-1.4026;-2.9183,-1.1144,-.6915;-1.7031,-1.9139,1.0458;.5696,-.4911,.2212;3.5365,.9707,-.1998;1.246,.6079,.9261;-1.0813,1.2719,-.1154;-.7333,-.2341,-.4015;2.6145,.0505,.4253;1.7181,-.8852,-.4418;-1.9062,1.4463,1.1703;-1.8085,1.9028,-1.305;-1.8929,-1.1955,.038;4.3895,.4804,-.4561;3.1383,1.3385,-1.0605;1.0858,.6406,2.0057;-.6003,-.3612,-1.4821;3.133,-.4939,1.2203;-1.4286,.9685,2.0297;-2.0447,2.5073,1.3937;-2.8902,.9881,1.033;-2.7166,1.3219,-1.4884;-2.086,2.9415,-1.0998;-1.1924,1.8775,-2.2086;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.238640 0.000000 4.846182 4.876277 0.000000 4.738801 4.350073 2.265885 0.000000 2.620369 2.369226 3.658833 2.805268 0.000000 3.179566 3.296772 6.800994 6.109430 3.334100 0.000000 1.840565 3.280113 4.787944 3.882143 1.470471 2.577844 0.000000 1.893567 4.330218 3.066113 3.447405 2.438631 4.628296 2.634722 0.000000 2.757148 3.119951 2.373498 2.420154 1.466743 4.441037 2.527618 1.571852 0.000000 2.915080 2.578689 5.763382 4.783896 2.125252 1.444789 1.560239 3.929765 3.460118 0.000000 3.264470 1.216487 4.648737 3.869782 1.383340 2.609497 2.079212 3.549028 2.536668 1.559159 0.000000 2.794487 5.506052 3.323824 3.368674 3.283905 5.632533 3.270901 1.537505 2.582552 4.789579 4.601033 0.000000 2.799857 5.096912 3.272905 4.483878 3.703470 5.537061 3.998065 1.530371 2.557086 5.097876 4.577649 2.518896 0.000000 4.149744 4.060113 1.261014 1.252163 2.567821 5.850372 3.727422 2.601969 1.569146 4.692491 3.655879 2.874244 3.377920 0.000000 4.179074 3.402662 7.483533 6.716255 3.999268 1.016762 3.436316 5.538223 5.172677 2.027860 3.000298 6.573716 6.415569 6.520857 0.000000 2.914983 3.227130 6.544865 6.201078 3.404132 1.017174 2.839164 4.324594 4.230392 2.034888 2.710092 5.516742 4.984881 5.739385 1.633157 0.000000 2.452302 4.162690 5.136875 3.901899 2.175258 3.313394 1.091892 3.097338 3.141387 2.276590 2.952582 3.209168 4.574969 4.014426 4.123161 3.755117 0.000000 3.189993 2.779583 2.562302 3.164972 2.070399 4.531138 3.185469 2.183126 1.096137 3.760688 2.594529 3.465146 2.572369 2.162708 5.163281 4.128428 4.001343 0.000000 3.813188 3.115005 6.376353 5.043223 2.751186 2.079526 2.204796 4.760442 4.200664 1.094151 2.217558 5.399977 6.044794 5.210512 2.310509 2.925684 2.468778 4.610612 0.000000 3.012693 5.421673 3.736699 3.058118 3.065067 5.442683 2.915790 2.194192 2.800092 4.445696 4.409789 1.093174 3.483920 2.977521 6.345743 5.526580 2.535814 3.845404 4.858186 0.000000 2.953162 6.340568 4.269426 4.448026 4.147290 6.004122 3.828186 2.175304 3.529497 5.355558 5.388514 1.093066 2.775640 3.946080 6.994932 5.852559 3.695759 4.310995 5.987083 1.775331 0.000000 3.775971 5.954434 2.719451 3.135532 3.849410 6.543885 4.155058 2.161447 2.864245 5.617025 5.188509 1.094134 2.733699 2.598644 7.447822 6.391288 4.107975 3.659250 6.205672 1.769221 1.775631 0.000000 3.765222 5.454493 2.571279 4.233201 4.124139 6.394055 4.694805 2.135801 2.745117 5.805089 5.062842 2.782181 1.093454 3.057040 7.229799 5.870472 5.208649 2.703969 6.697078 3.763083 3.187943 2.549316 0.000000 3.052746 6.047160 4.160521 5.322195 4.536565 6.025486 4.544492 2.183168 3.521599 5.725310 5.435769 2.724214 1.094492 4.294952 6.957306 5.464852 4.999835 3.641624 6.665043 3.757539 2.531429 3.001917 1.780890 0.000000 2.943285 4.719722 3.772526 5.022654 3.823482 5.217292 4.169427 2.181876 2.816945 4.976786 4.384643 3.480267 1.093965 3.870551 6.015100 4.512630 4.947739 2.427010 6.007496 4.341176 3.754985 3.765872 1.774930 1.777645 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9294994 0.5476682 0.4217837</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="0.591818" y3="2.127358" z3="0.118451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.880194" y3="-1.613968" z3="-1.401643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.920014" y3="-1.111134" z3="-0.689059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.701157" y3="-1.918186" z3="1.042155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.569544" y3="-0.490883" z3="0.221379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536344" y3="0.970583" z3="-0.199927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245912" y3="0.608272" z3="0.926094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081236" y3="1.272132" z3="-0.11552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733297" y3="-0.233859" z3="-0.401418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.614477" y3="0.050596" z3="0.425766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.718113" y3="-0.88541" z3="-0.441054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.906012" y3="1.446458" z3="1.170247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.808652" y3="1.902814" z3="-1.305157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892909" y3="-1.195686" z3="0.037606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389246" y3="0.479962" z3="-0.456229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.137972" y3="1.337859" z3="-1.060783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.085498" y3="0.641275" z3="2.00564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.60016" y3="-0.361059" z3="-1.482003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.133015" y3="-0.493269" z3="1.221044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.427988" y3="0.969224" z3="2.029808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.044983" y3="2.507408" z3="1.393641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.889816" y3="0.987737" z3="1.033249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.716455" y3="1.321489" z3="-1.488378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.086427" y3="2.94144" z3="-1.100166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.192516" y3="1.877528" z3="-2.208765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5918,2.1274,.1185;1.8802,-1.614,-1.4016;-2.92,-1.1111,-.6891;-1.7012,-1.9182,1.0422;.5695,-.4909,.2214;3.5363,.9706,-.1999;1.2459,.6083,.9261;-1.0812,1.2721,-.1155;-.7333,-.2339,-.4014;2.6145,.0506,.4258;1.7181,-.8854,-.4411;-1.906,1.4465,1.1702;-1.8087,1.9028,-1.3052;-1.8929,-1.1957,.0376;4.3892,.48,-.4562;3.138,1.3379,-1.0608;1.0855,.6413,2.0056;-.6002,-.3611,-1.482;3.133,-.4933,1.221;-1.428,.9692,2.0298;-2.045,2.5074,1.3936;-2.8898,.9877,1.0332;-2.7165,1.3215,-1.4884;-2.0864,2.9414,-1.1002;-1.1925,1.8775,-2.2088;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.238882 0.000000 4.844880 4.878792 0.000000 4.741033 4.346352 2.265843 0.000000 2.620359 2.369245 3.659320 2.804809 0.000000 3.179580 3.296491 6.801276 6.108942 3.333959 0.000000 1.840585 3.280095 4.787485 3.883513 1.470455 2.577843 0.000000 1.893478 4.330561 3.064313 3.450021 2.438606 4.628185 2.634632 0.000000 2.757089 3.120175 2.373621 2.420251 1.466743 4.440847 2.527596 1.571881 0.000000 2.915225 2.578636 5.763943 4.783381 2.125258 1.444890 1.560225 3.929813 3.460165 0.000000 3.264714 1.216469 4.650234 3.867550 1.383358 2.609371 2.079220 3.549270 2.536829 1.559151 0.000000 2.794469 5.506013 3.320617 3.373307 3.283599 5.632324 3.270595 1.537479 2.582413 4.789311 4.600889 0.000000 2.799881 5.097514 3.270870 4.485696 3.703501 5.537109 3.998085 1.530403 2.557050 5.098125 4.578094 2.519002 0.000000 4.150063 4.059891 1.261005 1.252155 2.567917 5.850294 3.727717 2.602381 1.569252 4.692592 3.655799 2.874712 3.377990 0.000000 4.179070 3.402013 7.484054 6.714855 3.998976 1.016779 3.436252 5.538030 5.172329 2.027825 2.999904 6.573417 6.415537 6.520517 0.000000 2.914928 3.226681 6.544841 6.200109 3.403683 1.017185 2.838991 4.324298 4.229868 2.034926 2.709795 5.516436 4.984775 5.738909 1.633144 0.000000 2.452274 4.162600 5.135802 3.904433 2.175219 3.313550 1.091898 3.097101 3.141307 2.276550 2.952504 3.208634 4.574819 4.014784 4.123295 3.755107 0.000000 3.189746 2.779999 2.563805 3.163576 2.070404 4.530745 3.185360 2.183123 1.096161 3.760709 2.594785 3.465083 2.572324 2.162641 5.162722 4.127636 4.001221 0.000000 3.813277 3.115126 6.377257 5.042976 2.751493 2.079590 2.204891 4.760562 4.200958 1.094138 2.217722 5.399714 6.045079 5.210934 2.310528 2.925712 2.468827 4.610915 0.000000 3.012337 5.421421 3.734471 3.063857 3.064713 5.442087 2.915169 2.194179 2.800155 4.445036 4.409397 1.093208 3.484034 2.978566 6.345074 5.525906 2.534905 3.845487 4.857544 0.000000 2.953518 6.340849 4.265813 4.452823 4.147252 6.004374 3.828225 2.175381 3.529490 5.355677 5.388712 1.093084 2.775770 3.946499 6.995131 5.852783 3.695525 4.311026 5.987112 1.775218 0.000000 3.775893 5.954038 2.715238 3.139646 3.848718 6.543436 4.154483 2.161368 2.863763 5.616450 5.187992 1.094104 2.733940 2.598550 7.447222 6.390758 4.107153 3.658999 6.205090 1.769299 1.775676 0.000000 3.765102 5.454688 2.568658 4.234373 4.123804 6.393805 4.694540 2.135678 2.744723 5.804994 5.062873 2.782216 1.093442 3.056636 7.229418 5.870045 5.208234 2.703648 6.697060 3.763226 3.187995 2.549518 0.000000 3.052991 6.047868 4.157792 5.324841 4.536685 6.025800 4.544655 2.183238 3.521609 5.725727 5.436335 2.724390 1.094497 4.295088 6.957576 5.465105 4.999790 3.641605 6.665419 3.757648 2.531636 3.002307 1.780979 0.000000 2.943161 4.720545 3.771718 5.023409 3.823589 5.217289 4.169447 2.181872 2.816973 4.977111 4.385247 3.480319 1.093969 3.870578 6.015034 4.512453 4.947614 2.427002 6.007869 4.341194 3.755101 3.766060 1.774973 1.777632 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9294445 0.5477718 0.4216980</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="0.591766" y3="2.127642" z3="0.117905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.880199" y3="-1.614865" z3="-1.400176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.921957" y3="-1.107353" z3="-0.686504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.698925" y3="-1.923668" z3="1.037342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.569367" y3="-0.490595" z3="0.221891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536153" y3="0.970413" z3="-0.200323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245809" y3="0.60887" z3="0.926119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081259" y3="1.272366" z3="-0.115602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733341" y3="-0.233671" z3="-0.40128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.614342" y3="0.050809" z3="0.426196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.718013" y3="-0.885679" z3="-0.440085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.905787" y3="1.446721" z3="1.170315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.808842" y3="1.902878" z3="-1.305252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892895" y3="-1.196115" z3="0.036908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389118" y3="0.479616" z3="-0.456095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.137802" y3="1.336735" z3="-1.061597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.085354" y3="0.642319" z3="2.005653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.599773" y3="-0.360808" z3="-1.481847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.133013" y3="-0.49239" z3="1.221829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.427081" y3="0.970315" z3="2.0300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.04547" y3="2.507657" z3="1.393357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.889212" y3="0.987124" z3="1.03375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.716396" y3="1.32117" z3="-1.488398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.086842" y3="2.941449" z3="-1.100291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.192648" y3="1.877739" z3="-2.208835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5918,2.1276,.1179;1.8802,-1.6149,-1.4002;-2.922,-1.1074,-.6865;-1.6989,-1.9237,1.0373;.5694,-.4906,.2219;3.5362,.9704,-.2003;1.2458,.6089,.9261;-1.0813,1.2724,-.1156;-.7333,-.2337,-.4013;2.6143,.0508,.4262;1.718,-.8857,-.4401;-1.9058,1.4467,1.1703;-1.8088,1.9029,-1.3053;-1.8929,-1.1961,.0369;4.3891,.4796,-.4561;3.1378,1.3367,-1.0616;1.0854,.6423,2.0057;-.5998,-.3608,-1.4818;3.133,-.4924,1.2218;-1.4271,.9703,2.03;-2.0455,2.5077,1.3934;-2.8892,.9871,1.0337;-2.7164,1.3212,-1.4884;-2.0868,2.9414,-1.1003;-1.1926,1.8777,-2.2088;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239220 0.000000 4.843399 4.881353 0.000000 4.744022 4.341311 2.265794 0.000000 2.620397 2.369254 3.659907 2.804248 0.000000 3.179602 3.296285 6.801520 6.108483 3.333861 0.000000 1.840557 3.280106 4.787092 3.885560 1.470487 2.577841 0.000000 1.893419 4.330873 3.062215 3.453320 2.438544 4.628050 2.634512 0.000000 2.757038 3.120270 2.373755 2.420346 1.466766 4.440584 2.527627 1.571879 0.000000 2.915321 2.578579 5.764551 4.782921 2.125272 1.444969 1.560205 3.929785 3.460149 0.000000 3.264949 1.216466 4.651793 3.864670 1.383362 2.609253 2.079223 3.549418 2.536880 1.559121 0.000000 2.794457 5.505853 3.317178 3.379348 3.283152 5.632072 3.270196 1.537475 2.582296 4.788930 4.600587 0.000000 2.799788 5.098289 3.268542 4.488015 3.703614 5.537087 3.998045 1.530422 2.557089 5.098296 4.578566 2.519109 0.000000 4.150597 4.059162 1.261021 1.252128 2.568017 5.850187 3.728287 2.602961 1.569354 4.692712 3.655481 2.875649 3.378197 0.000000 4.179157 3.401883 7.484877 6.713449 3.998934 1.016785 3.436222 5.537997 5.172173 2.027842 2.999849 6.573153 6.415719 6.520338 0.000000 2.915315 3.226165 6.544841 6.199169 3.403430 1.017186 2.839092 4.324295 4.229414 2.034980 2.709466 5.516459 4.984894 5.738463 1.633119 0.000000 2.452225 4.162490 5.134939 3.908212 2.175210 3.313667 1.091905 3.096916 3.141391 2.276482 2.952400 3.208080 4.574655 4.015689 4.123292 3.755366 0.000000 3.189257 2.780215 2.565626 3.161800 2.070377 4.529939 3.185083 2.183051 1.096189 3.760398 2.594781 3.465083 2.572412 2.162526 5.162124 4.126468 4.001072 0.000000 3.813287 3.115189 6.378290 5.042838 2.751756 2.079623 2.204940 4.760585 4.201204 1.094128 2.217851 5.399288 6.045277 5.211431 2.310417 2.925706 2.468775 4.610952 0.000000 3.011852 5.421011 3.732392 3.071548 3.064200 5.441327 2.914367 2.194182 2.800353 4.444185 4.408815 1.093243 3.484153 2.980405 6.344260 5.525432 2.533871 3.845699 4.856656 0.000000 2.954014 6.341126 4.261730 4.459089 4.147194 6.004786 3.828344 2.175455 3.529487 5.355870 5.388881 1.093089 2.775651 3.947297 6.995523 5.853560 3.695463 4.311024 5.987185 1.775145 0.000000 3.775812 5.953287 2.710568 3.144759 3.847667 6.542823 4.153680 2.161265 2.863115 5.615596 5.187109 1.094077 2.734362 2.598629 7.446563 6.390431 4.106174 3.658782 6.204155 1.769357 1.775736 0.000000 3.764909 5.454976 2.565738 4.235986 4.123569 6.393476 4.694287 2.135562 2.744423 5.804847 5.062916 2.782374 1.093427 3.056376 7.229260 5.869756 5.207930 2.703550 6.697008 3.763584 3.187853 2.550037 0.000000 3.053068 6.048747 4.154688 5.328162 4.536798 6.026027 4.544648 2.183266 3.521642 5.726001 5.436883 2.724453 1.094496 4.295377 6.957993 5.465666 4.999571 3.641683 6.665612 3.757576 2.531436 3.002884 1.781087 0.000000 2.942840 4.721715 3.770779 5.024408 3.823890 5.217176 4.169417 2.181859 2.817138 4.977372 4.385989 3.480374 1.093979 3.870695 6.015227 4.512387 4.947470 2.427159 6.008187 4.341210 3.754982 3.766416 1.774995 1.777620 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9293136 0.5479281 0.4215851</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="0.591742" y3="2.127958" z3="0.116909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.880153" y3="-1.615808" z3="-1.398555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.924209" y3="-1.102861" z3="-0.683509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.696228" y3="-1.930163" z3="1.031471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.569153" y3="-0.490198" z3="0.222425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536105" y3="0.970147" z3="-0.200514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245661" y3="0.60967" z3="0.92603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081343" y3="1.272624" z3="-0.115792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733408" y3="-0.233413" z3="-0.401209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.614178" y3="0.05107" z3="0.426708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717879" y3="-0.885954" z3="-0.438984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.905377" y3="1.447019" z3="1.170441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.809311" y3="1.902901" z3="-1.305348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892847" y3="-1.196594" z3="0.036005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389179" y3="0.479106" z3="-0.455457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.138021" y3="1.3354" z3="-1.062364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.085098" y3="0.643734" z3="2.005536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.599385" y3="-0.360469" z3="-1.481766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.132797" y3="-0.491486" z3="1.222808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.42565" y3="0.971726" z3="2.030225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.045995" y3="2.507938" z3="1.392978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.888323" y3="0.986247" z3="1.034595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.716772" y3="1.320937" z3="-1.488068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.087286" y3="2.9415" z3="-1.100504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.193324" y3="1.877647" z3="-2.209082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.128,.1169;1.8802,-1.6158,-1.3986;-2.9242,-1.1029,-.6835;-1.6962,-1.9302,1.0315;.5692,-.4902,.2224;3.5361,.9701,-.2005;1.2457,.6097,.926;-1.0813,1.2726,-.1158;-.7334,-.2334,-.4012;2.6142,.0511,.4267;1.7179,-.886,-.439;-1.9054,1.447,1.1704;-1.8093,1.9029,-1.3053;-1.8928,-1.1966,.036;4.3892,.4791,-.4555;3.138,1.3354,-1.0624;1.0851,.6437,2.0055;-.5994,-.3605,-1.4818;3.1328,-.4915,1.2228;-1.4257,.9717,2.0302;-2.046,2.5079,1.393;-2.8883,.9862,1.0346;-2.7168,1.3209,-1.4881;-2.0873,2.9415,-1.1005;-1.1933,1.8776,-2.2091;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239389 0.000000 4.841567 4.884291 0.000000 4.747586 4.335245 2.265727 0.000000 2.620378 2.369240 3.660553 2.803570 0.000000 3.179710 3.296155 6.801933 6.107937 3.333810 0.000000 1.840512 3.280096 4.786564 3.888005 1.470521 2.577824 0.000000 1.893399 4.331164 3.059639 3.457187 2.438456 4.628120 2.634359 0.000000 2.756908 3.120323 2.373867 2.420445 1.466807 4.440447 2.527660 1.571837 0.000000 2.915422 2.578538 5.765229 4.782324 2.125283 1.445012 1.560191 3.929806 3.460160 0.000000 3.265098 1.216469 4.653581 3.861183 1.383350 2.609199 2.079217 3.549585 2.536936 1.559098 0.000000 2.794496 5.505532 3.313162 3.386505 3.282505 5.631753 3.269545 1.537478 2.582140 4.788339 4.600108 0.000000 2.799736 5.099231 3.265622 4.490645 3.703796 5.537523 3.998043 1.530435 2.557122 5.098682 4.579233 2.519243 0.000000 4.151189 4.058230 1.261028 1.252092 2.568111 5.850147 3.728936 2.603578 1.569450 4.692823 3.655059 2.876768 3.378324 0.000000 4.179335 3.401956 7.486005 6.711759 3.998959 1.016785 3.436169 5.538199 5.172187 2.027821 2.999917 6.572810 6.416447 6.520226 0.000000 2.915883 3.225660 6.545172 6.198226 3.403318 1.017186 2.839265 4.324694 4.229215 2.035007 2.709210 5.516678 4.985699 5.738209 1.633086 0.000000 2.452190 4.162389 5.133819 3.912738 2.175198 3.313705 1.091913 3.096612 3.141460 2.276409 2.952293 3.207115 4.574392 4.016717 4.123172 3.755651 0.000000 3.188544 2.780451 2.567716 3.159645 2.070405 4.529285 3.184783 2.182925 1.096225 3.760136 2.594849 3.465087 2.572526 2.162354 5.161779 4.125539 4.000898 0.000000 3.813326 3.115246 6.379274 5.042409 2.751915 2.079633 2.204972 4.760558 4.201377 1.094124 2.217915 5.398494 6.045585 5.211792 2.310221 2.925671 2.468696 4.610972 0.000000 3.011233 5.420351 3.730140 3.080857 3.063429 5.440148 2.913114 2.194192 2.800613 4.442869 4.407918 1.093284 3.484298 2.982750 6.342990 5.524804 2.532201 3.845977 4.855136 0.000000 2.954724 6.341339 4.256869 4.466516 4.147048 6.005319 3.828376 2.175532 3.529447 5.356033 5.389001 1.093090 2.775437 3.948213 6.996023 5.854705 3.695163 4.310985 5.987101 1.775066 0.000000 3.775778 5.952249 2.705096 3.150642 3.846251 6.542096 4.152519 2.161152 2.862300 5.614410 5.185910 1.094051 2.734932 2.598643 7.445769 6.390302 4.104645 3.658545 6.202660 1.769435 1.775809 0.000000 3.764771 5.455658 2.562253 4.237834 4.123505 6.393693 4.694107 2.135440 2.744267 5.804994 5.063306 2.782432 1.093414 3.056077 7.229765 5.870267 5.207503 2.703793 6.697102 3.763951 3.187372 2.550544 0.000000 3.053054 6.049667 4.151046 5.332105 4.536889 6.026504 4.544536 2.183283 3.521658 5.726319 5.437490 2.724657 1.094495 4.295728 6.958741 5.466704 4.999124 3.641733 6.665766 3.757558 2.531232 3.003885 1.781203 0.000000 2.942678 4.723076 3.769186 5.025287 3.824296 5.217797 4.169573 2.181847 2.817180 4.978036 4.387008 3.480465 1.093990 3.870491 6.016266 4.513263 4.947399 2.427122 6.008825 4.341244 3.754884 3.766837 1.775016 1.777610 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9291926 0.5481071 0.4214522</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="0.591686" y3="2.128458" z3="0.115468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879951" y3="-1.61735" z3="-1.396044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.927868" y3="-1.09573" z3="-0.678423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.691751" y3="-1.940995" z3="1.02176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.56881" y3="-0.489595" z3="0.223281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536027" y3="0.969725" z3="-0.200801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245429" y3="0.610891" z3="0.925912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081511" y3="1.272988" z3="-0.116039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733564" y3="-0.233065" z3="-0.400981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.613902" y3="0.051483" z3="0.427417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717596" y3="-0.886364" z3="-0.437331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.904813" y3="1.447653" z3="1.170629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.809951" y3="1.902932" z3="-1.305486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892733" y3="-1.197531" z3="0.034616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389306" y3="0.478393" z3="-0.454475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.138393" y3="1.333464" z3="-1.063494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.084782" y3="0.645898" z3="2.005388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.598821" y3="-0.359996" z3="-1.481519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.132399" y3="-0.490149" z3="1.224222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.42345" y3="0.974436" z3="2.030724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.047042" y3="2.50859" z3="1.392048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.886929" y3="0.984861" z3="1.03598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.71727" y3="1.320612" z3="-1.487643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.087864" y3="2.941581" z3="-1.100827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.194205" y3="1.877489" z3="-2.209401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1285,.1155;1.88,-1.6174,-1.396;-2.9279,-1.0957,-.6784;-1.6918,-1.941,1.0218;.5688,-.4896,.2233;3.536,.9697,-.2008;1.2454,.6109,.9259;-1.0815,1.273,-.116;-.7336,-.2331,-.401;2.6139,.0515,.4274;1.7176,-.8864,-.4373;-1.9048,1.4477,1.1706;-1.81,1.9029,-1.3055;-1.8927,-1.1975,.0346;4.3893,.4784,-.4545;3.1384,1.3335,-1.0635;1.0848,.6459,2.0054;-.5988,-.36,-1.4815;3.1324,-.4901,1.2242;-1.4235,.9744,2.0307;-2.047,2.5086,1.392;-2.8869,.9849,1.036;-2.7173,1.3206,-1.4876;-2.0879,2.9416,-1.1008;-1.1942,1.8775,-2.2094;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239737 0.000000 4.838689 4.888987 0.000000 4.753514 4.325226 2.265630 0.000000 2.620371 2.369206 3.661587 2.802546 0.000000 3.179910 3.296081 6.802659 6.107095 3.333742 0.000000 1.840437 3.280115 4.785693 3.892087 1.470569 2.577805 0.000000 1.893414 4.331596 3.055509 3.463620 2.438317 4.628262 2.634138 0.000000 2.756773 3.120394 2.374055 2.420607 1.466863 4.440291 2.527710 1.571767 0.000000 2.915560 2.578507 5.766298 4.781408 2.125286 1.445040 1.560176 3.929821 3.460164 0.000000 3.265334 1.216483 4.656425 3.855495 1.383309 2.609158 2.079217 3.549792 2.536987 1.559074 0.000000 2.794525 5.505133 3.306725 3.398602 3.281647 5.631339 3.268652 1.537481 2.581975 4.787529 4.599458 0.000000 2.799614 5.100585 3.261123 4.495088 3.704027 5.538112 3.997981 1.530438 2.557190 5.099146 4.580114 2.519409 0.000000 4.152238 4.056622 1.261068 1.252032 2.568261 5.850116 3.729995 2.604658 1.569591 4.692983 3.654317 2.878832 3.378698 0.000000 4.179649 3.402286 7.487927 6.709096 3.999069 1.016781 3.436129 5.538571 5.172314 2.027818 3.000149 6.572394 6.417502 6.520119 0.000000 2.916793 3.225146 6.545899 6.196827 3.403248 1.017182 2.839570 4.325381 4.229065 2.035039 2.708945 5.517089 4.986879 5.737946 1.633045 0.000000 2.452126 4.162250 5.132004 3.920290 2.175196 3.313719 1.091926 3.096210 3.141587 2.276297 2.952144 3.205825 4.574003 4.018429 4.122968 3.756075 0.000000 3.187488 2.780748 2.571133 3.156019 2.070387 4.528285 3.184275 2.182695 1.096280 3.759647 2.594837 3.465126 2.572677 2.162022 5.161311 4.124236 4.000608 0.000000 3.813353 3.115285 6.380723 5.041664 2.752068 2.079624 2.204979 4.760461 4.201553 1.094122 2.217975 5.397357 6.045915 5.212246 2.309959 2.925619 2.468514 4.610855 0.000000 3.010107 5.419645 3.726706 3.096729 3.062569 5.438394 2.911304 2.194230 2.801283 4.441018 4.406817 1.093348 3.484507 2.986991 6.341167 5.523902 2.529784 3.846631 4.852959 0.000000 2.955849 6.341775 4.248980 4.479079 4.147023 6.006324 3.828695 2.175612 3.529426 5.356517 5.389326 1.093088 2.774838 3.949907 6.996994 5.856564 3.695149 4.310860 5.987254 1.774937 0.000000 3.775701 5.950579 2.696241 3.160583 3.844038 6.540965 4.150705 2.160949 2.860976 5.612547 5.183992 1.094010 2.735910 2.598844 7.444566 6.390135 4.102333 3.658125 6.200274 1.769575 1.775935 0.000000 3.764541 5.456597 2.556932 4.241093 4.123400 6.393966 4.693819 2.135245 2.744055 5.805130 5.063786 2.782558 1.093391 3.055844 7.230505 5.871018 5.206928 2.704128 6.697141 3.764666 3.186395 2.551507 0.000000 3.052955 6.050997 4.145349 5.338711 4.536975 6.027140 4.544297 2.183291 3.521689 5.726674 5.438282 2.724856 1.094493 4.296459 6.959799 5.468199 4.998441 3.641784 6.665866 3.757355 2.530529 3.005529 1.781381 0.000000 2.942348 4.725027 3.766897 5.026805 3.824819 5.218583 4.169685 2.181808 2.817270 4.978834 4.388359 3.480563 1.094007 3.870310 6.017710 4.514474 4.947225 2.427062 6.009574 4.341280 3.754471 3.767572 1.775041 1.777598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9289419 0.5484081 0.4212262</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="0.59166" y3="2.128789" z3="0.114438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879693" y3="-1.618409" z3="-1.394355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.930282" y3="-1.091031" z3="-0.675034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.68867" y3="-1.948555" z3="1.014894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.56856" y3="-0.489183" z3="0.223898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.53601" y3="0.969403" z3="-0.20095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245276" y3="0.611741" z3="0.92582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081659" y3="1.273215" z3="-0.11619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733693" y3="-0.232835" z3="-0.400788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.613701" y3="0.051769" z3="0.427848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717344" y3="-0.886635" z3="-0.436224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.904418" y3="1.448176" z3="1.170792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.810427" y3="1.902949" z3="-1.305541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892627" y3="-1.198274" z3="0.033591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389476" y3="0.477919" z3="-0.453666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.13878" y3="1.332148" z3="-1.064241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.084616" y3="0.647425" z3="2.00528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.598433" y3="-0.35965" z3="-1.481314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.132052" y3="-0.489307" z3="1.22513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.421833" y3="0.976634" z3="2.031177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.047905" y3="2.509145" z3="1.391213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.885895" y3="0.983818" z3="1.03709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.717716" y3="1.320472" z3="-1.487258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.088197" y3="2.94166" z3="-1.101018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.194904" y3="1.877295" z3="-2.209615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1288,.1144;1.8797,-1.6184,-1.3944;-2.9303,-1.091,-.675;-1.6887,-1.9486,1.0149;.5686,-.4892,.2239;3.536,.9694,-.2009;1.2453,.6117,.9258;-1.0817,1.2732,-.1162;-.7337,-.2328,-.4008;2.6137,.0518,.4278;1.7173,-.8866,-.4362;-1.9044,1.4482,1.1708;-1.8104,1.9029,-1.3055;-1.8926,-1.1983,.0336;4.3895,.4779,-.4537;3.1388,1.3321,-1.0642;1.0846,.6474,2.0053;-.5984,-.3597,-1.4813;3.1321,-.4893,1.2251;-1.4218,.9766,2.0312;-2.0479,2.5091,1.3912;-2.8859,.9838,1.0371;-2.7177,1.3205,-1.4873;-2.0882,2.9417,-1.101;-1.1949,1.8773,-2.2096;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239926 0.000000 4.836794 4.891973 0.000000 4.757674 4.318182 2.265569 0.000000 2.620361 2.369170 3.662266 2.801880 0.000000 3.180069 3.296115 6.803167 6.106558 3.333726 0.000000 1.840377 3.280132 4.785127 3.895008 1.470602 2.577789 0.000000 1.893460 4.331836 3.052765 3.468086 2.438223 4.628428 2.634000 0.000000 2.756680 3.120381 2.374176 2.420710 1.466905 4.440234 2.527748 1.571707 0.000000 2.915628 2.578505 5.766982 4.780828 2.125282 1.445024 1.560171 3.929834 3.460156 0.000000 3.265452 1.216497 4.658243 3.851539 1.383269 2.609172 2.079217 3.549900 2.536985 1.559063 0.000000 2.794552 5.504854 3.302581 3.407144 3.281095 5.631088 3.268058 1.537488 2.581910 4.786994 4.599022 0.000000 2.799529 5.101454 3.258149 4.498148 3.704195 5.538593 3.997938 1.530432 2.557246 5.099452 4.580683 2.519500 0.000000 4.153019 4.055359 1.261102 1.251988 2.568359 5.850122 3.730771 2.605449 1.569677 4.693083 3.653728 2.880462 3.378997 0.000000 4.179895 3.402720 7.489290 6.707333 3.999222 1.016773 3.436115 5.538926 5.172507 2.027819 3.000434 6.572166 6.418349 6.520112 0.000000 2.917488 3.224912 6.546509 6.195973 3.403318 1.017176 2.839839 4.326011 4.229111 2.035044 2.708853 5.517488 4.987854 5.737884 1.633019 0.000000 2.452087 4.162172 5.130859 3.925697 2.175204 3.313677 1.091934 3.095965 3.141698 2.276225 2.952055 3.204980 4.573746 4.019718 4.122772 3.756380 0.000000 3.186702 2.780853 2.573426 3.153457 2.070362 4.527619 3.183889 2.182503 1.096318 3.759251 2.594754 3.465183 2.572777 2.161750 5.161087 4.123456 4.000399 0.000000 3.813352 3.115282 6.381582 5.041128 2.752082 2.079596 2.204953 4.760355 4.201592 1.094125 2.217964 5.396557 6.046097 5.212465 2.309761 2.925570 2.468358 4.610658 0.000000 3.009237 5.419280 3.724813 3.108177 3.062114 5.437155 2.910057 2.194280 2.801929 4.439772 4.406163 1.093390 3.484645 2.990355 6.339912 5.523332 2.528110 3.847237 4.851450 0.000000 2.956709 6.342090 4.243729 4.487957 4.147105 6.007153 3.829069 2.175642 3.529430 5.356989 5.389614 1.093082 2.774229 3.951228 6.997809 5.858009 3.695371 4.310726 5.987508 1.774855 0.000000 3.775664 5.949315 2.690416 3.167437 3.842431 6.540170 4.149385 2.160805 2.860020 5.611190 5.182573 1.093985 2.736668 2.599061 7.443744 6.390120 4.100672 3.657834 6.198480 1.769672 1.776022 0.000000 3.764409 5.457272 2.553476 4.243376 4.123411 6.394289 4.693671 2.135122 2.743998 5.805277 5.064163 2.782624 1.093378 3.055788 7.231209 5.871765 5.206587 2.704479 6.697174 3.765226 3.185465 2.552245 0.000000 3.052823 6.051812 4.141638 5.343306 4.537008 6.027572 4.544077 2.183281 3.521707 5.726845 5.438744 2.724957 1.094489 4.297051 6.960556 5.469293 4.997934 3.641795 6.665846 3.757128 2.529803 3.006821 1.781496 0.000000 2.942156 4.726282 3.765293 5.027762 3.825181 5.219248 4.169778 2.181780 2.817307 4.979380 4.389238 3.480619 1.094018 3.870131 6.018879 4.515515 4.947134 2.426958 6.010060 4.341313 3.754038 3.768136 1.775051 1.777592 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9287395 0.5486232 0.4210663</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="0.591685" y3="2.128506" z3="0.11463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879361" y3="-1.617707" z3="-1.395293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.928054" y3="-1.095055" z3="-0.679112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.691293" y3="-1.943667" z3="1.018927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568576" y3="-0.489536" z3="0.224003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536038" y3="0.969513" z3="-0.201023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245385" y3="0.61145" z3="0.925868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081685" y3="1.272954" z3="-0.115994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733622" y3="-0.232977" z3="-0.400861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.613756" y3="0.05172" z3="0.427417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717258" y3="-0.886427" z3="-0.436748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.904468" y3="1.447999" z3="1.170998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.810482" y3="1.902903" z3="-1.305207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892705" y3="-1.198102" z3="0.033477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389913" y3="0.478446" z3="-0.453097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.139226" y3="1.332047" z3="-1.064577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.084969" y3="0.64704" z3="2.005361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.598248" y3="-0.359611" z3="-1.481364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.132121" y3="-0.489753" z3="1.224426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.422296" y3="0.976039" z3="2.031336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.047501" y3="2.509012" z3="1.391461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.886254" y3="0.984234" z3="1.037224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.718105" y3="1.320904" z3="-1.486859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.087866" y3="2.941692" z3="-1.100579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.195197" y3="1.877055" z3="-2.209431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1285,.1146;1.8794,-1.6177,-1.3953;-2.9281,-1.0951,-.6791;-1.6913,-1.9437,1.0189;.5686,-.4895,.224;3.536,.9695,-.201;1.2454,.6115,.9259;-1.0817,1.273,-.116;-.7336,-.233,-.4009;2.6138,.0517,.4274;1.7173,-.8864,-.4367;-1.9045,1.448,1.171;-1.8105,1.9029,-1.3052;-1.8927,-1.1981,.0335;4.3899,.4784,-.4531;3.1392,1.332,-1.0646;1.085,.647,2.0054;-.5982,-.3596,-1.4814;3.1321,-.4898,1.2244;-1.4223,.976,2.0313;-2.0475,2.509,1.3915;-2.8863,.9842,1.0372;-2.7181,1.3209,-1.4869;-2.0879,2.9417,-1.1006;-1.1952,1.8771,-2.2094;</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">0.9288061 0.5484986 0.4211716</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="0.591696" y3="2.128577" z3="0.114689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879399" y3="-1.617796" z3="-1.395389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.928706" y3="-1.094076" z3="-0.67749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.690344" y3="-1.944777" z3="1.01832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568625" y3="-0.48941" z3="0.223711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536186" y3="0.969466" z3="-0.200704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245359" y3="0.61141" z3="0.925781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081704" y3="1.272983" z3="-0.116101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.73369" y3="-0.232981" z3="-0.400834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.613763" y3="0.051672" z3="0.427409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717269" y3="-0.886409" z3="-0.436913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.904541" y3="1.44806" z3="1.170827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.810393" y3="1.902905" z3="-1.305365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892623" y3="-1.198105" z3="0.033902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389831" y3="0.478277" z3="-0.453316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.13925" y3="1.332702" z3="-1.063909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.084866" y3="0.646895" z3="2.005268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.598602" y3="-0.359771" z3="-1.481366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.131929" y3="-0.489971" z3="1.224445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.422342" y3="0.976182" z3="2.031203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.047645" y3="2.509073" z3="1.391226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.886257" y3="0.984174" z3="1.036975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.717931" y3="1.32081" z3="-1.487131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.087897" y3="2.941666" z3="-1.100752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.194988" y3="1.877122" z3="-2.209508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1286,.1147;1.8794,-1.6178,-1.3954;-2.9287,-1.0941,-.6775;-1.6903,-1.9448,1.0183;.5686,-.4894,.2237;3.5362,.9695,-.2007;1.2454,.6114,.9258;-1.0817,1.273,-.1161;-.7337,-.233,-.4008;2.6138,.0517,.4274;1.7173,-.8864,-.4369;-1.9045,1.4481,1.1708;-1.8104,1.9029,-1.3054;-1.8926,-1.1981,.0339;4.3898,.4783,-.4533;3.1393,1.3327,-1.0639;1.0849,.6469,2.0053;-.5986,-.3598,-1.4814;3.1319,-.49,1.2244;-1.4223,.9762,2.0312;-2.0476,2.5091,1.3912;-2.8863,.9842,1.037;-2.7179,1.3208,-1.4871;-2.0879,2.9417,-1.1008;-1.195,1.8771,-2.2095;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239554 0.000000 4.838003 4.889534 0.000000 4.755677 4.321571 2.265614 0.000000 2.620358 2.369149 3.661845 2.802220 0.000000 3.180100 3.296383 6.802968 6.107000 3.333897 0.000000 1.840364 3.280122 4.785602 3.893714 1.470604 2.577802 0.000000 1.893561 4.331433 3.054431 3.465738 2.438255 4.628627 2.634088 0.000000 2.756695 3.120110 2.374051 2.420626 1.466914 4.440471 2.527754 1.571660 0.000000 2.915490 2.578567 5.766499 4.781247 2.125289 1.444900 1.560196 3.929820 3.460124 0.000000 3.265167 1.216507 4.656833 3.853527 1.383262 2.609315 2.079205 3.549668 2.536823 1.559086 0.000000 2.794589 5.504828 3.305699 3.403011 3.281367 5.631311 3.268317 1.537497 2.582035 4.787237 4.599139 0.000000 2.799555 5.100784 3.259870 4.496508 3.704183 5.538726 3.997948 1.530404 2.557239 5.099287 4.580271 2.519380 0.000000 4.152731 4.055510 1.261098 1.252005 2.568271 5.850246 3.730512 2.605066 1.569581 4.693006 3.653785 2.880091 3.378855 0.000000 4.179946 3.403423 7.488894 6.708608 3.999549 1.016754 3.436181 5.539221 5.172921 2.027827 3.000870 6.572475 6.418592 6.520496 0.000000 2.917626 3.225297 6.546653 6.196977 3.403846 1.017164 2.840063 4.326472 4.229740 2.034995 2.709171 5.517896 4.988225 5.738460 1.633040 0.000000 2.452119 4.162280 5.131953 3.923343 2.175234 3.313508 1.091929 3.096162 3.141760 2.276281 2.952152 3.205419 4.573880 4.019422 4.122603 3.756418 0.000000 3.186860 2.780379 2.571927 3.154770 2.070389 4.528072 3.183982 2.182481 1.096300 3.759255 2.594511 3.465235 2.572764 2.161789 5.161751 4.124351 4.000507 0.000000 3.813284 3.115181 6.380721 5.041157 2.751726 2.079527 2.204855 4.760228 4.201261 1.094139 2.217777 5.396746 6.045853 5.212003 2.309698 2.925535 2.468322 4.610339 0.000000 3.009550 5.419571 3.727213 3.103185 3.062506 5.437689 2.910609 2.194320 2.801985 4.440385 4.406586 1.093358 3.484550 2.989632 6.340513 5.524034 2.528873 3.847267 4.851994 0.000000 2.956425 6.341762 4.247180 4.483693 4.147152 6.006980 3.829052 2.175545 3.529421 5.356911 5.389431 1.093071 2.774046 3.950890 6.997683 5.857936 3.695590 4.310659 5.987493 1.774917 0.000000 3.775769 5.949632 2.694497 3.163750 3.843054 6.540631 4.149888 2.160881 2.860473 5.611716 5.183038 1.094017 2.736441 2.599193 7.444351 6.390769 4.101362 3.658087 6.198937 1.769633 1.775973 0.000000 3.764564 5.457038 2.555704 4.242320 4.123752 6.394711 4.693939 2.135240 2.744361 5.805440 5.064166 2.782541 1.093389 3.056077 7.231799 5.872463 5.206946 2.704800 6.697196 3.765102 3.185309 2.552013 0.000000 3.052643 6.051029 4.144072 5.340959 4.536915 6.027435 4.543955 2.183224 3.521668 5.726513 5.438211 2.724803 1.094486 4.296892 6.960490 5.469295 4.997976 3.641752 6.665528 3.757025 2.529567 3.006498 1.781406 0.000000 2.942339 4.725367 3.765751 5.027043 3.825096 5.219496 4.169815 2.181781 2.817202 4.979174 4.388671 3.480549 1.094012 3.869961 6.019234 4.516016 4.947275 2.426841 6.009773 4.341315 3.753887 3.767944 1.775012 1.777606 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9287978 0.5485198 0.4211477</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="0.591697" y3="2.12859" z3="0.114625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879393" y3="-1.61772" z3="-1.395572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.929131" y3="-1.093438" z3="-0.676596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.689765" y3="-1.945788" z3="1.017653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568653" y3="-0.489379" z3="0.223559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536324" y3="0.969449" z3="-0.200433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245318" y3="0.611374" z3="0.925717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081749" y3="1.272961" z3="-0.116147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733749" y3="-0.233014" z3="-0.400794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.61377" y3="0.051661" z3="0.427387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717274" y3="-0.886365" z3="-0.437065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.904533" y3="1.448205" z3="1.170772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.810421" y3="1.902806" z3="-1.305434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892591" y3="-1.198199" z3="0.034038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389912" y3="0.478246" z3="-0.45321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.139429" y3="1.333132" z3="-1.063471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.084772" y3="0.646861" z3="2.005194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.598795" y3="-0.359914" z3="-1.481338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.131742" y3="-0.490159" z3="1.224436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.422305" y3="0.976509" z3="2.031236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.047554" y3="2.509262" z3="1.391053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.886271" y3="0.984362" z3="1.036967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.718021" y3="1.320769" z3="-1.487057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.087833" y3="2.941622" z3="-1.100945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.195054" y3="1.876846" z3="-2.209595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1286,.1146;1.8794,-1.6177,-1.3956;-2.9291,-1.0934,-.6766;-1.6898,-1.9458,1.0177;.5687,-.4894,.2236;3.5363,.9694,-.2004;1.2453,.6114,.9257;-1.0817,1.273,-.1161;-.7337,-.233,-.4008;2.6138,.0517,.4274;1.7173,-.8864,-.4371;-1.9045,1.4482,1.1708;-1.8104,1.9028,-1.3054;-1.8926,-1.1982,.034;4.3899,.4782,-.4532;3.1394,1.3331,-1.0635;1.0848,.6469,2.0052;-.5988,-.3599,-1.4813;3.1317,-.4902,1.2244;-1.4223,.9765,2.0312;-2.0476,2.5093,1.3911;-2.8863,.9844,1.037;-2.718,1.3208,-1.4871;-2.0878,2.9416,-1.1009;-1.1951,1.8768,-2.2096;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239540 0.000000 4.837740 4.890164 0.000000 4.756163 4.320900 2.265614 0.000000 2.620336 2.369130 3.661920 2.802172 0.000000 3.180204 3.296547 6.803259 6.106910 3.333919 0.000000 1.840390 3.280136 4.785375 3.893872 1.470564 2.577817 0.000000 1.893614 4.331435 3.053976 3.466343 2.438252 4.628803 2.634088 0.000000 2.756744 3.120178 2.374047 2.420651 1.466899 4.440674 2.527712 1.571651 0.000000 2.915516 2.578629 5.766610 4.781070 2.125271 1.444852 1.560215 3.929868 3.460175 0.000000 3.265156 1.216511 4.657180 3.853115 1.383239 2.609403 2.079216 3.549677 2.536868 1.559127 0.000000 2.794554 5.504918 3.304924 3.404227 3.281478 5.631370 3.268317 1.537481 2.582063 4.787277 4.599222 0.000000 2.799592 5.100682 3.259513 4.496995 3.704101 5.538941 3.997921 1.530382 2.557210 5.099301 4.580193 2.519349 0.000000 4.152795 4.055570 1.261107 1.252008 2.568280 5.850366 3.730431 2.605121 1.569578 4.692991 3.653806 2.880237 3.378930 0.000000 4.180013 3.403502 7.489224 6.708342 3.999541 1.016754 3.436223 5.539337 5.173059 2.027832 3.000903 6.572531 6.418706 6.520561 0.000000 2.917465 3.225757 6.547163 6.197057 3.403951 1.017165 2.839975 4.326590 4.230067 2.034980 2.709443 5.517847 4.988396 5.738762 1.633082 0.000000 2.452120 4.162327 5.131477 3.923662 2.175234 3.313452 1.091927 3.096110 3.141651 2.276307 2.952197 3.205363 4.573816 4.019252 4.122636 3.756233 0.000000 3.187008 2.780440 2.572185 3.154389 2.070355 4.528480 3.184033 2.182493 1.096309 3.759415 2.594577 3.465247 2.572719 2.161712 5.162049 4.124965 4.000487 0.000000 3.813314 3.115159 6.380600 5.040690 2.751578 2.079518 2.204814 4.760175 4.201133 1.094144 2.217721 5.396684 6.045784 5.211745 2.309825 2.925572 2.468297 4.610324 0.000000 3.009467 5.419802 3.726601 3.104626 3.062750 5.437683 2.910620 2.194338 2.802110 4.440448 4.406786 1.093361 3.484541 2.989870 6.340552 5.523931 2.528790 3.847385 4.851947 0.000000 2.956320 6.341781 4.246387 4.484965 4.147220 6.006958 3.829037 2.175517 3.529430 5.356902 5.389456 1.093079 2.773998 3.951047 6.997664 5.857710 3.695561 4.310651 5.987437 1.774853 0.000000 3.775743 5.949759 2.693583 3.165087 3.843182 6.540727 4.149883 2.160848 2.860509 5.611771 5.183147 1.094013 2.736391 2.599392 7.444435 6.390817 4.101287 3.658072 6.198859 1.769697 1.775991 0.000000 3.764597 5.457042 2.555350 4.242791 4.123720 6.394971 4.693908 2.135197 2.744365 5.805491 5.064165 2.782455 1.093385 3.056185 7.231970 5.872759 5.206841 2.704783 6.697118 3.765073 3.185209 2.551896 0.000000 3.052623 6.050892 4.143618 5.341694 4.536849 6.027564 4.543931 2.183222 3.521657 5.726495 5.438112 2.724810 1.094492 4.297026 6.960528 5.469270 4.997944 3.641714 6.665470 3.757014 2.529548 3.006499 1.781400 0.000000 2.942422 4.725130 3.765594 5.027166 3.824908 5.219773 4.169774 2.181751 2.817103 4.979168 4.388491 3.480514 1.094010 3.869929 6.019370 4.516300 4.947212 2.426722 6.009696 4.341301 3.753848 3.767878 1.775024 1.777613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9287839 0.5485274 0.4211252</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="0.591694" y3="2.128553" z3="0.114704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879387" y3="-1.617555" z3="-1.395806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.929102" y3="-1.093569" z3="-0.676575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.689799" y3="-1.945698" z3="1.01784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568676" y3="-0.489432" z3="0.223505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.536353" y3="0.969482" z3="-0.200356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245316" y3="0.611272" z3="0.925728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081755" y3="1.27293" z3="-0.116123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733765" y3="-0.233055" z3="-0.400764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.613787" y3="0.051639" z3="0.427337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717288" y3="-0.886318" z3="-0.437213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.904576" y3="1.44826" z3="1.170757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.810379" y3="1.90275" z3="-1.305448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892596" y3="-1.198219" z3="0.034126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389946" y3="0.478319" z3="-0.453195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.139459" y3="1.333339" z3="-1.063321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.084766" y3="0.646726" z3="2.005203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.59887" y3="-0.3600" z3="-1.48131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.131726" y3="-0.490292" z3="1.224332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.422436" y3="0.97659" z3="2.03128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.047477" y3="2.509344" z3="1.391013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.886373" y3="0.98455" z3="1.036925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.718013" y3="1.32076" z3="-1.48704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.087747" y3="2.941593" z3="-1.101021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.195002" y3="1.876711" z3="-2.209597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1286,.1147;1.8794,-1.6176,-1.3958;-2.9291,-1.0936,-.6766;-1.6898,-1.9457,1.0178;.5687,-.4894,.2235;3.5364,.9695,-.2004;1.2453,.6113,.9257;-1.0818,1.2729,-.1161;-.7338,-.2331,-.4008;2.6138,.0516,.4273;1.7173,-.8863,-.4372;-1.9046,1.4483,1.1708;-1.8104,1.9027,-1.3054;-1.8926,-1.1982,.0341;4.3899,.4783,-.4532;3.1395,1.3333,-1.0633;1.0848,.6467,2.0052;-.5989,-.36,-1.4813;3.1317,-.4903,1.2243;-1.4224,.9766,2.0313;-2.0475,2.5093,1.391;-2.8864,.9846,1.0369;-2.718,1.3208,-1.487;-2.0877,2.9416,-1.101;-1.195,1.8767,-2.2096;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239472 0.000000 4.837789 4.890135 0.000000 4.756089 4.321164 2.265621 0.000000 2.620346 2.369134 3.661908 2.802210 0.000000 3.180208 3.296574 6.803313 6.106958 3.333946 0.000000 1.840413 3.280128 4.785355 3.893774 1.470548 2.577834 0.000000 1.893622 4.331381 3.054032 3.466288 2.438276 4.628834 2.634104 0.000000 2.756763 3.120179 2.374039 2.420658 1.466899 4.440739 2.527693 1.571658 0.000000 2.915505 2.578644 5.766606 4.781098 2.125274 1.444839 1.560224 3.929878 3.460189 0.000000 3.265121 1.216506 4.657165 3.853272 1.383248 2.609424 2.079216 3.549661 2.536876 1.559141 0.000000 2.794533 5.504984 3.305024 3.404182 3.281602 5.631420 3.268395 1.537477 2.582110 4.787362 4.599317 0.000000 2.799603 5.100499 3.259593 4.496972 3.704070 5.538931 3.997916 1.530379 2.557188 5.099255 4.580083 2.519330 0.000000 4.152782 4.055663 1.261108 1.252016 2.568287 5.850418 3.730375 2.605113 1.569573 4.693000 3.653861 2.880264 3.378938 0.000000 4.180012 3.403544 7.489272 6.708435 3.999572 1.016755 3.436249 5.539363 5.173124 2.027839 3.000932 6.572596 6.418673 6.520628 0.000000 2.917399 3.225850 6.547281 6.197180 3.404019 1.017165 2.839978 4.326602 4.230182 2.034981 2.709513 5.517844 4.988362 5.738881 1.633104 0.000000 2.452125 4.162362 5.131442 3.923488 2.175237 3.313448 1.091925 3.096122 3.141616 2.276334 2.952237 3.205452 4.573825 4.019160 4.122657 3.756200 0.000000 3.187099 2.780380 2.572101 3.154412 2.070340 4.528624 3.184058 2.182515 1.096308 3.759461 2.594559 3.465275 2.572687 2.161686 5.162178 4.125193 4.000488 0.000000 3.813317 3.115156 6.380519 5.040630 2.751524 2.079519 2.204802 4.760168 4.201087 1.094144 2.217702 5.396777 6.045729 5.211675 2.309853 2.925585 2.468323 4.610295 0.000000 3.009486 5.420014 3.726672 3.104562 3.062972 5.437815 2.910773 2.194362 2.802204 4.440638 4.407011 1.093359 3.484542 2.989894 6.340716 5.524012 2.528943 3.847470 4.852144 0.000000 2.956213 6.341761 4.246548 4.484929 4.147287 6.006895 3.829054 2.175500 3.529456 5.356900 5.389470 1.093085 2.774000 3.951095 6.997613 5.857564 3.695609 4.310666 5.987466 1.774811 0.000000 3.775737 5.949925 2.693787 3.165202 3.843389 6.540833 4.150007 2.160863 2.860635 5.611924 5.183331 1.094012 2.736342 2.599553 7.444565 6.390880 4.101418 3.658141 6.199016 1.769723 1.775984 0.000000 3.764608 5.456932 2.555464 4.242805 4.123721 6.395001 4.693910 2.135190 2.744371 5.805480 5.064111 2.782412 1.093383 3.056225 7.231986 5.872791 5.206842 2.704765 6.697081 3.765043 3.185206 2.551819 0.000000 3.052610 6.050693 4.143739 5.341680 4.536836 6.027514 4.543943 2.183227 3.521650 5.726442 5.437999 2.724806 1.094495 4.297056 6.960453 5.469149 4.997988 3.641688 6.665434 3.757019 2.529564 3.006432 1.781389 0.000000 2.942462 4.724831 3.765611 5.027125 3.824811 5.219754 4.169742 2.181745 2.817043 4.979075 4.388292 3.480497 1.094008 3.869900 6.019310 4.516277 4.947196 2.426654 6.009588 4.341312 3.753843 3.767837 1.775030 1.777614 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9287864 0.5485141 0.4211279</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="0.591697" y3="2.128548" z3="0.114721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879388" y3="-1.617522" z3="-1.39584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.929132" y3="-1.093525" z3="-0.676528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.68978" y3="-1.945752" z3="1.017805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568676" y3="-0.489442" z3="0.223507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.53635" y3="0.969482" z3="-0.200354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245316" y3="0.611251" z3="0.925737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081749" y3="1.272936" z3="-0.116116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733766" y3="-0.233055" z3="-0.400755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.61379" y3="0.051633" z3="0.427338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717291" y3="-0.886316" z3="-0.437227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.904581" y3="1.448273" z3="1.170752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.810368" y3="1.902739" z3="-1.305456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892603" y3="-1.198219" z3="0.034135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389944" y3="0.478323" z3="-0.4532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.13945" y3="1.333355" z3="-1.063309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.084761" y3="0.646709" z3="2.005211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.598877" y3="-0.360007" z3="-1.481302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.131732" y3="-0.490306" z3="1.224325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.422434" y3="0.976649" z3="2.031299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.047503" y3="2.509361" z3="1.390991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.88637" y3="0.984546" z3="1.036931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.717985" y3="1.320726" z3="-1.487051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.087762" y3="2.941579" z3="-1.10104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.194975" y3="1.87671" z3="-2.209594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1285,.1147;1.8794,-1.6175,-1.3958;-2.9291,-1.0935,-.6765;-1.6898,-1.9458,1.0178;.5687,-.4894,.2235;3.5364,.9695,-.2004;1.2453,.6113,.9257;-1.0817,1.2729,-.1161;-.7338,-.2331,-.4008;2.6138,.0516,.4273;1.7173,-.8863,-.4372;-1.9046,1.4483,1.1708;-1.8104,1.9027,-1.3055;-1.8926,-1.1982,.0341;4.3899,.4783,-.4532;3.1395,1.3334,-1.0633;1.0848,.6467,2.0052;-.5989,-.36,-1.4813;3.1317,-.4903,1.2243;-1.4224,.9766,2.0313;-2.0475,2.5094,1.391;-2.8864,.9845,1.0369;-2.718,1.3207,-1.4871;-2.0878,2.9416,-1.101;-1.195,1.8767,-2.2096;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239455 0.000000 4.837776 4.890179 0.000000 4.756114 4.321155 2.265623 0.000000 2.620351 2.369138 3.661918 2.802209 0.000000 3.180202 3.296559 6.803323 6.106959 3.333948 0.000000 1.840422 3.280122 4.785345 3.893781 1.470542 2.577839 0.000000 1.893616 4.331371 3.054018 3.466329 2.438284 4.628826 2.634106 0.000000 2.756762 3.120178 2.374046 2.420663 1.466899 4.440737 2.527686 1.571662 0.000000 2.915504 2.578644 5.766619 4.781100 2.125277 1.444840 1.560223 3.929877 3.460190 0.000000 3.265121 1.216502 4.657194 3.853266 1.383255 2.609420 2.079216 3.549664 2.536880 1.559144 0.000000 2.794527 5.504990 3.304979 3.404253 3.281618 5.631422 3.268407 1.537473 2.582113 4.787374 4.599333 0.000000 2.799609 5.100461 3.259568 4.496995 3.704067 5.538918 3.997920 1.530381 2.557181 5.099249 4.580069 2.519330 0.000000 4.152785 4.055683 1.261108 1.252018 2.568292 5.850423 3.730371 2.605123 1.569578 4.693008 3.653876 2.880271 3.378936 0.000000 4.180007 3.403533 7.489290 6.708431 3.999574 1.016755 3.436252 5.539356 5.173124 2.027840 3.000928 6.572600 6.418659 6.520636 0.000000 2.917385 3.225835 6.547293 6.197181 3.404022 1.017165 2.839980 4.326587 4.230180 2.034984 2.709512 5.517834 4.988340 5.738886 1.633110 0.000000 2.452124 4.162370 5.131420 3.923506 2.175236 3.313456 1.091924 3.096120 3.141607 2.276341 2.952247 3.205463 4.573828 4.019154 4.122666 3.756201 0.000000 3.187108 2.780367 2.572120 3.154393 2.070339 4.528628 3.184058 2.182522 1.096308 3.759465 2.594558 3.465275 2.572674 2.161684 5.162183 4.125201 4.000485 0.000000 3.813318 3.115164 6.380532 5.040630 2.751525 2.079521 2.204801 4.760171 4.201087 1.094143 2.217705 5.396796 6.045726 5.211682 2.309855 2.925588 2.468334 4.610296 0.000000 3.009463 5.420059 3.726673 3.104686 3.063015 5.437819 2.910785 2.194366 2.802238 4.440659 4.407055 1.093360 3.484547 2.989946 6.340726 5.524005 2.528946 3.847500 4.852174 0.000000 2.956224 6.341771 4.246492 4.485004 4.147317 6.006915 3.829091 2.175499 3.529463 5.356931 5.389497 1.093087 2.773995 3.951101 6.997634 5.857565 3.695648 4.310667 5.987508 1.774799 0.000000 3.775733 5.949923 2.693725 3.165255 3.843390 6.540828 4.150004 2.160866 2.860629 5.611924 5.183335 1.094010 2.736354 2.599545 7.444562 6.390867 4.101412 3.658134 6.199020 1.769728 1.775983 0.000000 3.764604 5.456872 2.555414 4.242804 4.123695 6.394972 4.693895 2.135185 2.744339 5.805454 5.064073 2.782411 1.093382 3.056198 7.231953 5.872756 5.206829 2.704720 6.697057 3.765054 3.185204 2.551834 0.000000 3.052638 6.050668 4.143692 5.341713 4.536849 6.027524 4.543970 2.183233 3.521648 5.726458 5.438002 2.724805 1.094496 4.297050 6.960460 5.469146 4.998013 3.641682 6.665454 3.757015 2.529556 3.006439 1.781390 0.000000 2.942458 4.724781 3.765620 5.027142 3.824804 5.219727 4.169737 2.181746 2.817041 4.979057 4.388268 3.480494 1.094007 3.869909 6.019280 4.516243 4.947189 2.426653 6.009572 4.341316 3.753834 3.767851 1.775034 1.777613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9287873 0.5485131 0.4211274</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="0.591697" y3="2.128548" z3="0.114721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.879388" y3="-1.617522" z3="-1.39584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.929132" y3="-1.093525" z3="-0.676528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.68978" y3="-1.945752" z3="1.017805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.568676" y3="-0.489442" z3="0.223507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.53635" y3="0.969482" z3="-0.200354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.245316" y3="0.611251" z3="0.925737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.081749" y3="1.272936" z3="-0.116116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.733766" y3="-0.233055" z3="-0.400755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="2.61379" y3="0.051633" z3="0.427338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.717291" y3="-0.886316" z3="-0.437227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.904581" y3="1.448273" z3="1.170752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.810368" y3="1.902739" z3="-1.305456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.892603" y3="-1.198219" z3="0.034135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="4.389944" y3="0.478323" z3="-0.4532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.13945" y3="1.333355" z3="-1.063309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.084761" y3="0.646709" z3="2.005211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.598877" y3="-0.360007" z3="-1.481302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="3.131732" y3="-0.490306" z3="1.224325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.422434" y3="0.976649" z3="2.031299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-2.047503" y3="2.509361" z3="1.390991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.88637" y3="0.984546" z3="1.036931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-2.717985" y3="1.320726" z3="-1.487051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-2.087762" y3="2.941579" z3="-1.10104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.194975" y3="1.87671" z3="-2.209594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H11N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.16219999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1285,.1147;1.8794,-1.6175,-1.3958;-2.9291,-1.0935,-.6765;-1.6898,-1.9458,1.0178;.5687,-.4894,.2235;3.5364,.9695,-.2004;1.2453,.6113,.9257;-1.0817,1.2729,-.1161;-.7338,-.2331,-.4008;2.6138,.0516,.4273;1.7173,-.8863,-.4372;-1.9046,1.4483,1.1708;-1.8104,1.9027,-1.3055;-1.8926,-1.1982,.0341;4.3899,.4783,-.4532;3.1395,1.3334,-1.0633;1.0848,.6467,2.0052;-.5989,-.36,-1.4813;3.1317,-.4903,1.2243;-1.4224,.9766,2.0313;-2.0475,2.5094,1.391;-2.8864,.9845,1.0369;-2.718,1.3207,-1.4871;-2.0878,2.9416,-1.101;-1.195,1.8767,-2.2096;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239455 0.000000 4.837776 4.890179 0.000000 4.756114 4.321155 2.265623 0.000000 2.620351 2.369138 3.661918 2.802209 0.000000 3.180202 3.296559 6.803323 6.106959 3.333948 0.000000 1.840422 3.280122 4.785345 3.893781 1.470542 2.577839 0.000000 1.893616 4.331371 3.054018 3.466329 2.438284 4.628826 2.634106 0.000000 2.756762 3.120178 2.374046 2.420663 1.466899 4.440737 2.527686 1.571662 0.000000 2.915504 2.578644 5.766619 4.781100 2.125277 1.444840 1.560223 3.929877 3.460190 0.000000 3.265121 1.216502 4.657194 3.853266 1.383255 2.609420 2.079216 3.549664 2.536880 1.559144 0.000000 2.794527 5.504990 3.304979 3.404253 3.281618 5.631422 3.268407 1.537473 2.582113 4.787374 4.599333 0.000000 2.799609 5.100461 3.259568 4.496995 3.704067 5.538918 3.997920 1.530381 2.557181 5.099249 4.580069 2.519330 0.000000 4.152785 4.055683 1.261108 1.252018 2.568292 5.850423 3.730371 2.605123 1.569578 4.693008 3.653876 2.880271 3.378936 0.000000 4.180007 3.403533 7.489290 6.708431 3.999574 1.016755 3.436252 5.539356 5.173124 2.027840 3.000928 6.572600 6.418659 6.520636 0.000000 2.917385 3.225835 6.547293 6.197181 3.404022 1.017165 2.839980 4.326587 4.230180 2.034984 2.709512 5.517834 4.988340 5.738886 1.633110 0.000000 2.452124 4.162370 5.131420 3.923506 2.175236 3.313456 1.091924 3.096120 3.141607 2.276341 2.952247 3.205463 4.573828 4.019154 4.122666 3.756201 0.000000 3.187108 2.780367 2.572120 3.154393 2.070339 4.528628 3.184058 2.182522 1.096308 3.759465 2.594558 3.465275 2.572674 2.161684 5.162183 4.125201 4.000485 0.000000 3.813318 3.115164 6.380532 5.040630 2.751525 2.079521 2.204801 4.760171 4.201087 1.094143 2.217705 5.396796 6.045726 5.211682 2.309855 2.925588 2.468334 4.610296 0.000000 3.009463 5.420059 3.726673 3.104686 3.063015 5.437819 2.910785 2.194366 2.802238 4.440659 4.407055 1.093360 3.484547 2.989946 6.340726 5.524005 2.528946 3.847500 4.852174 0.000000 2.956224 6.341771 4.246492 4.485004 4.147317 6.006915 3.829091 2.175499 3.529463 5.356931 5.389497 1.093087 2.773995 3.951101 6.997634 5.857565 3.695648 4.310667 5.987508 1.774799 0.000000 3.775733 5.949923 2.693725 3.165255 3.843390 6.540828 4.150004 2.160866 2.860629 5.611924 5.183335 1.094010 2.736354 2.599545 7.444562 6.390867 4.101412 3.658134 6.199020 1.769728 1.775983 0.000000 3.764604 5.456872 2.555414 4.242804 4.123695 6.394972 4.693895 2.135185 2.744339 5.805454 5.064073 2.782411 1.093382 3.056198 7.231953 5.872756 5.206829 2.704720 6.697057 3.765054 3.185204 2.551834 0.000000 3.052638 6.050668 4.143692 5.341713 4.536849 6.027524 4.543970 2.183233 3.521648 5.726458 5.438002 2.724805 1.094496 4.297050 6.960460 5.469146 4.998013 3.641682 6.665454 3.757015 2.529556 3.006439 1.781390 0.000000 2.942458 4.724781 3.765620 5.027142 3.824804 5.219727 4.169737 2.181746 2.817041 4.979057 4.388268 3.480494 1.094007 3.869909 6.019280 4.516243 4.947189 2.426653 6.009572 4.341316 3.753834 3.767851 1.775034 1.777613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9287873 0.5485131 0.4211274</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006818717 0.012213156 0.001636227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003170757 -0.008108533 -0.008289256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056712254 -0.004450736 0.032178864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015902413 -0.015107333 0.024050734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267054 0.004078816 0.005142940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004980184 0.006294233 -0.004957286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012608412 0.006621834 -0.008131363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002893300 0.004674646 -0.000225340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005877849 -0.008518647 0.014510720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048493077 0.018601430 -0.026571631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015882353 0.004020320 0.010936683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000200796 -0.007307409 0.006903992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003289908 0.001357617 -0.006063294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.112835796 0.008915016 -0.064244586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005299058 0.001486295 0.002828314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001576570 -0.007159506 -0.004396509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014051314 -0.005350385 0.002449659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008178002 -0.000648566 -0.001743759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014296604 -0.018280824 0.021161350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003408790 0.001916414 0.005249541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005088865 -0.000052109 0.003965323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001892872 -0.000609644 0.005679741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003665166 0.001244000 -0.000036505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081938 0.002209139 -0.005855015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002608652 0.001960775 -0.006179545</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.112835796</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019639871</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">-1044.98492603</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30132.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-17T10:37:01.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O N N C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.020868 -0.537300 -0.742517 -0.603908 -0.412704 -0.662775 -0.067963 -0.106358 0.010409 -0.014918 0.576524 -0.311472 -0.321746 0.522161 0.267896 0.272090 0.153715 0.124613 0.115216 0.123579 0.119729 0.115203 0.131023 0.113018 0.115619</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="52">-14.32709 -10.28364 -10.24795 -10.24354 -10.23189 -10.23151 -10.21063 -10.17354 -10.17249 -7.92998 -5.89460 -5.89182 -5.88490 -1.04300 -0.99077 -0.96633 -0.90264 -0.88877 -0.81946 -0.75733 -0.71656 -0.68501 -0.64918 -0.61201 -0.54790 -0.54004 -0.51088 -0.48568 -0.47603 -0.46602 -0.45253 -0.43718 -0.42909 -0.40884 -0.40356 -0.38939 -0.38655 -0.37801 -0.36793 -0.35969 -0.35526 -0.34933 -0.33602 -0.32327 -0.31177 -0.28863 -0.25407 -0.23930 -0.22547 -0.21796 -0.20293 -0.19902</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">0.00901 0.01553 0.06480 0.08128 0.09720 0.11619 0.11862 0.13703 0.14339 0.14864 0.16413 0.16970 0.17779 0.18151 0.19588 0.19959 0.20805 0.22430 0.23304 0.26037 0.26566 0.27816 0.29228 0.30735 0.33115 0.35509 0.36683 0.39559 0.40669 0.42130 0.42945 0.45920 0.49033 0.51577 0.52888 0.54511 0.55004 0.56195 0.57473 0.58345 0.60841 0.61832 0.63102 0.65817 0.67446 0.67798 0.68558 0.69456 0.70501 0.71948 0.73295 0.74204 0.75780 0.78075 0.78624 0.80748 0.82181 0.83364 0.84427 0.85532 0.85732 0.86154 0.86981 0.86987 0.88778 0.89107 0.90429 0.91030 0.92003 0.92952 0.93675 0.94842 0.96381 0.96759 0.97777 0.98426 1.00695 1.01104 1.02949 1.04088 1.06202 1.09208 1.09579 1.11377 1.13169 1.15946 1.16094 1.19773 1.23521 1.28009 1.28328 1.31982 1.33871 1.35189 1.38806 1.42013 1.46460 1.48284 1.51356 1.54407 1.55572 1.59011 1.60611 1.64270 1.65373 1.66987 1.69177 1.71940 1.73993 1.76144 1.77219 1.78707 1.80515 1.82889 1.84100 1.84686 1.86349 1.86868 1.88280 1.89366 1.89598 1.92433 1.93357 1.94791 1.95936 1.96507 1.98524 1.99806 2.00621 2.01890 2.02924 2.04306 2.06616 2.07942 2.11180 2.11491 2.12473 2.14191 2.15378 2.16488 2.18136 2.19321 2.20482 2.23504 2.25643 2.26915 2.32311 2.32745 2.34349 2.35405 2.37513 2.41469 2.45508 2.47287 2.49007 2.49955 2.52073 2.53629 2.55923 2.57956 2.59003 2.61291 2.62143 2.65432 2.67949 2.69391 2.71634 2.72799 2.74778 2.75818 2.77264 2.78629 2.80439 2.83546 2.87445 2.89797 2.90885 2.91834 2.92469 2.95474 2.95975 2.97573 3.00232 3.06295 3.07576 3.15650 3.19886 3.21317 3.25478 3.29342 3.32715 3.40573 3.42423 3.43839 3.43892 3.48707 3.49314 3.51081 3.91721 3.93463 4.02304 4.17181 4.18429 4.26012 4.39010 4.42854 4.48333 4.56178 4.61397 4.67095 4.78711 4.86041</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O N N C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.008851 -0.537565 -0.655398 -0.649070 -0.422276 -0.611976 -0.060512 -0.127143 0.019226 -0.051097 0.548505 -0.299282 -0.314368 0.527663 0.270574 0.265331 0.146520 0.105020 0.146387 0.111151 0.109062 0.121623 0.129491 0.108157 0.111124</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">8.2207 7.2390 0.6802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.9748</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.0554 -114.5326 -95.0556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.0893 1.7090 -2.6195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5075 -6.9848 12.4923 -18.0893 1.7090 -2.6195</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">97.3986 -70.4011 12.8964 -1.0752 6.3377 9.4070 6.3337 -12.1648 -5.1509 -19.0715</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2124.4844 -1261.3941 -457.3029 -188.1478 -68.8098 -105.6625 -19.6045 25.2231 -22.1636 -638.7042 -435.7195 -300.5064 -49.1004 25.8194 -10.5532</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">-1044.984926</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.589E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.238E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.0947078,-5.1929924,9.2877002,-13.4489567,1.270574,-1.9475048</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H11N2O3S1)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">3.3011021 3.3530138 0.1880928</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.59169728" y3="2.12854825" z3="0.11472067">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002143 0.000000149 0.000002027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000884 0.000005653 -0.000005246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000762 -0.000000324 -0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002765 -0.000003579 -0.000003426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001584 0.000001641 -0.000000064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000506 0.000001867 -0.000003205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002475 -0.000005591 -0.000000880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001692 0.000001712 0.000004085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001403 -0.000000092 -0.000001848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000017 0.000001992 -0.000004134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002884 -0.000000373 -0.000009095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000557 -0.000003662 0.000003246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002959 0.000002484 0.000004413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000441 -0.000001004 -0.000001617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000729 0.000003494 -0.000004925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001450 0.000003802 -0.000001429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001844 -0.000003363 -0.000001086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001303 0.000003302 -0.000001211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001990 -0.000001211 -0.000005920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002189 -0.000005864 0.000002750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000218 -0.000004250 0.000006848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001291 -0.000004101 0.000004615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001885 0.000001520 0.000004793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002407 0.000001256 0.000007782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003119 0.000004542 0.000004390</array>
                     </property>
                  </atom>
                  <atom elementType="O" id="a2" x3="1.87938755" y3="-1.61752184" z3="-1.39584043"/>
                  <atom elementType="O" id="a3" x3="-2.92913226" y3="-1.09352522" z3="-0.67652757"/>
                  <atom elementType="O" id="a4" x3="-1.68978038" y3="-1.94575189" z3="1.01780523"/>
                  <atom elementType="N" id="a5" x3="0.56867608" y3="-0.48944239" z3="0.22350679"/>
                  <atom elementType="N" id="a6" x3="3.53635044" y3="0.96948247" z3="-0.20035428"/>
                  <atom elementType="C" id="a7" x3="1.24531552" y3="0.61125122" z3="0.92573716"/>
                  <atom elementType="C" id="a8" x3="-1.08174932" y3="1.27293647" z3="-0.11611595"/>
                  <atom elementType="C" id="a9" x3="-0.73376553" y3="-0.23305484" z3="-0.40075533"/>
                  <atom elementType="C" id="a10" x3="2.61379" y3="0.05163335" z3="0.42733784"/>
                  <atom elementType="C" id="a11" x3="1.71729149" y3="-0.88631573" z3="-0.43722671"/>
                  <atom elementType="C" id="a12" x3="-1.90458121" y3="1.44827298" z3="1.17075216"/>
                  <atom elementType="C" id="a13" x3="-1.81036811" y3="1.90273919" z3="-1.30545587"/>
                  <atom elementType="C" id="a14" x3="-1.8926034" y3="-1.1982187" z3="0.0341351"/>
                  <atom elementType="H" id="a15" x3="4.38994447" y3="0.47832348" z3="-0.45319961"/>
                  <atom elementType="H" id="a16" x3="3.13945044" y3="1.33335483" z3="-1.06330935"/>
                  <atom elementType="H" id="a17" x3="1.08476097" y3="0.64670891" z3="2.00521113"/>
                  <atom elementType="H" id="a18" x3="-0.59887687" y3="-0.36000653" z3="-1.48130159"/>
                  <atom elementType="H" id="a19" x3="3.13173156" y3="-0.49030593" z3="1.22432465"/>
                  <atom elementType="H" id="a20" x3="-1.42243407" y3="0.97664946" z3="2.03129912"/>
                  <atom elementType="H" id="a21" x3="-2.04750303" y3="2.50936107" z3="1.39099116"/>
                  <atom elementType="H" id="a22" x3="-2.88636956" y3="0.98454645" z3="1.03693147"/>
                  <atom elementType="H" id="a23" x3="-2.71798463" y3="1.32072603" z3="-1.48705109"/>
                  <atom elementType="H" id="a24" x3="-2.08776223" y3="2.94157904" z3="-1.1010405"/>
                  <atom elementType="H" id="a25" x3="-1.19497518" y3="1.87670986" z3="-2.20959421"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.16219999999993</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1285,.1147;1.8794,-1.6175,-1.3958;-2.9291,-1.0935,-.6765;-1.6898,-1.9458,1.0178;.5687,-.4894,.2235;3.5364,.9695,-.2004;1.2453,.6113,.9257;-1.0817,1.2729,-.1161;-.7338,-.2331,-.4008;2.6138,.0516,.4273;1.7173,-.8863,-.4372;-1.9046,1.4483,1.1708;-1.8104,1.9027,-1.3055;-1.8926,-1.1982,.0341;4.3899,.4783,-.4532;3.1395,1.3334,-1.0633;1.0848,.6467,2.0052;-.5989,-.36,-1.4813;3.1317,-.4903,1.2243;-1.4224,.9766,2.0313;-2.0475,2.5094,1.391;-2.8864,.9845,1.0369;-2.718,1.3207,-1.4871;-2.0878,2.9416,-1.101;-1.195,1.8767,-2.2096;</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-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">remark line goes here</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="0.591697" y3="2.128548" z3="0.114721">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a2" x3="1.879388" y3="-1.617522" z3="-1.39584">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a3" x3="-2.929132" y3="-1.093525" z3="-0.676528">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a4" x3="-1.68978" y3="-1.945752" z3="1.017805">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a5" x3="0.568676" y3="-0.489442" z3="0.223507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a6" x3="3.53635" y3="0.969482" z3="-0.200354">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a7" x3="1.245316" y3="0.611251" z3="0.925737">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a8" x3="-1.081749" y3="1.272936" z3="-0.116116">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a9" x3="-0.733766" y3="-0.233055" z3="-0.400755">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a10" x3="2.61379" y3="0.051633" z3="0.427338">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a11" x3="1.717291" y3="-0.886316" z3="-0.437227">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a12" x3="-1.904581" y3="1.448273" z3="1.170752">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a13" x3="-1.810368" y3="1.902739" z3="-1.305456">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a14" x3="-1.892603" y3="-1.198219" z3="0.034135">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a15" x3="4.389944" y3="0.478323" z3="-0.4532">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a16" x3="3.13945" y3="1.333355" z3="-1.063309">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a17" x3="1.084761" y3="0.646709" z3="2.005211">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a18" x3="-0.598877" y3="-0.360007" z3="-1.481302">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a19" x3="3.131732" y3="-0.490306" z3="1.224325">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a20" x3="-1.422434" y3="0.976649" z3="2.031299">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a21" x3="-2.047503" y3="2.509361" z3="1.390991">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a22" x3="-2.88637" y3="0.984546" z3="1.036931">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a23" x3="-2.717985" y3="1.320726" z3="-1.487051">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a24" x3="-2.087762" y3="2.941579" z3="-1.10104">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a25" x3="-1.194975" y3="1.87671" z3="-2.209594">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C8H11N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.16219999999993</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/8C.2N.3O.S.11H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5917,2.1285,.1147;1.8794,-1.6175,-1.3958;-2.9291,-1.0935,-.6765;-1.6898,-1.9458,1.0178;.5687,-.4894,.2235;3.5364,.9695,-.2004;1.2453,.6113,.9257;-1.0817,1.2729,-.1161;-.7338,-.2331,-.4008;2.6138,.0516,.4273;1.7173,-.8863,-.4372;-1.9046,1.4483,1.1708;-1.8104,1.9027,-1.3055;-1.8926,-1.1982,.0341;4.3899,.4783,-.4532;3.1395,1.3334,-1.0633;1.0848,.6467,2.0052;-.5989,-.36,-1.4813;3.1317,-.4903,1.2243;-1.4224,.9766,2.0313;-2.0475,2.5094,1.391;-2.8864,.9845,1.0369;-2.718,1.3207,-1.4871;-2.0878,2.9416,-1.101;-1.195,1.8767,-2.2096;</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">remark line goes here</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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 8 11 14 14 7 9 11 10 15 16 10 17 9 12 13 14 18 11 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8404 1.8936 1.2165 1.2611 1.252 1.4705 1.4669 1.3833 1.4448 1.0168 1.0172 1.5602 1.0919 1.5717 1.5375 1.5304 1.5696 1.0963 1.5591 1.0941 1.0934 1.0931 1.094 1.0934 1.0945 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 7 7 9 10 10 15 1 1 1 5 5 10 1 1 1 9 9 12 5 5 5 8 8 14 6 6 6 7 7 11 2 2 5 8 8 8 20 20 21 8 8 8 23 23 24 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">8 9 11 11 15 16 16 5 10 17 10 17 17 9 12 13 12 13 13 8 14 18 14 18 18 7 11 19 11 19 19 5 10 10 20 21 22 21 22 22 23 24 25 24 25 25 4 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">89.7171 118.7469 93.4843 125.7427 109.7075 110.284 106.823 104.0775 117.8032 110.8948 89.0012 115.3873 117.1559 105.0327 108.6265 109.2406 112.294 111.0391 110.4105 106.6781 115.4769 106.8557 112.0598 108.4638 107.0212 118.0973 120.5576 109.1983 83.6028 111.1107 112.2181 131.2621 136.2146 92.2917 111.9365 110.4458 109.2423 108.5301 108.0096 108.5889 107.7717 111.4769 111.3873 109.0184 108.4826 108.6328 128.7156 113.556 117.7251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 8 7 7 7 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 15 15 15 16 16 16 1 1 1 5 5 5 17 17 17 1 1 1 12 12 12 13 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 12 12 12 5 5 8 8 18 18 6 6 7 7 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">7 7 7 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">5 10 17 9 12 13 1 10 17 1 10 17 8 14 18 8 14 18 2 10 2 10 7 11 19 7 11 19 6 11 19 6 11 19 6 11 19 5 14 18 5 14 18 5 14 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 2 5 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">34.2409 130.6666 -90.4296 -35.3691 84.9645 -154.5424 -26.0636 -144.5258 95.6723 108.4352 -10.027 -129.829 -0.3607 -125.6042 115.5028 -119.0589 115.6977 -3.1954 -165.0181 10.0406 -35.415 139.6438 178.6112 -81.6863 50.4238 -63.9929 35.7096 167.8198 24.8468 -96.4906 152.1271 130.263 8.9256 -102.4568 -111.509 127.1536 15.7712 25.9326 153.2275 -88.8488 -91.9425 35.3524 153.2761 143.8946 -88.8106 29.1132 -62.1919 58.8581 178.2297 53.5306 174.5806 -66.0478 178.0417 -60.9083 58.4633 173.7623 -66.6442 54.8775 58.3842 177.9776 -60.5007 -66.8425 52.751 174.2727 -168.9506 11.6462 68.6302 -110.773 -50.1491 130.4478 46.1733 -128.4576 165.1309 -9.5001 -84.6446 100.7244</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="69">0.00043 0.00224 0.00297 0.00364 0.00389 0.00561 0.01335 0.01481 0.02646 0.03007 0.03481 0.03656 0.04009 0.04187 0.04408 0.04491 0.04521 0.04723 0.04829 0.04976 0.05494 0.05890 0.06046 0.06466 0.07192 0.07541 0.08071 0.09187 0.10834 0.11887 0.12258 0.12577 0.13062 0.14392 0.14510 0.14814 0.15017 0.15588 0.15634 0.16908 0.17208 0.17758 0.18420 0.19230 0.20331 0.21674 0.23055 0.25129 0.26714 0.27681 0.29880 0.30419 0.33003 0.33570 0.33702 0.33809 0.33979 0.34067 0.34085 0.34161 0.34537 0.34666 0.34752 0.37789 0.44854 0.45164 0.57906 0.75864 0.83377</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 71.25 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">0.00001992 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="151">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="151">3.47789 3.57842 2.29886 2.38315 2.36597 2.77892 2.77204 2.61397 2.73035 1.92139 1.92216 2.94839 2.06344 2.97001 2.90540 2.89200 2.96607 2.07172 2.94636 2.06763 2.06615 2.06564 2.06738 2.06619 2.06830 2.06737 1.56586 2.07252 1.63161 2.19462 1.91476 1.92482 1.86441 1.81650 2.05605 1.93548 1.55336 2.01389 2.04476 1.83317 1.89589 1.90661 1.95990 1.93800 1.92703 1.86188 2.01545 1.86498 1.95581 1.89305 1.86787 2.06119 2.10413 1.90587 1.45914 1.93925 1.95858 2.29096 2.37739 1.61079 1.95366 1.92764 1.90664 1.89421 1.88512 1.89523 1.88097 1.94564 1.94407 1.90273 1.89338 1.89600 2.24651 1.98193 2.05469 0.59762 2.28056 -1.57829 -0.61731 1.48291 -2.69727 -0.45490 -2.52245 1.66980 1.89255 -0.17500 -2.26594 -0.00630 -2.19221 2.01590 -2.07797 2.01931 -0.05577 -2.88011 0.17524 -0.61811 2.43724 3.11735 -1.42570 0.88006 -1.11689 0.62325 2.92901 0.43366 -1.68408 2.65512 2.27352 0.15578 -1.78821 -1.94620 2.21925 0.27526 0.45261 2.67432 -1.55070 -1.60470 0.61702 2.67517 2.51143 -1.55004 0.50812 -1.08545 1.02727 3.11070 0.93429 3.04701 -1.15275 3.10741 -1.06305 1.02038 3.03272 -1.16316 0.95779 1.01900 3.10630 -1.05594 -1.16662 0.92068 3.04163 -2.94875 0.20326 1.19782 -1.93335 -0.87527 2.27674 0.80588 -2.24201 2.88208 -0.16581 -1.47733 1.75797</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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="151">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="151">0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">3.47791 3.57840 2.29885 2.38315 2.36597 2.77892 2.77204 2.61399 2.73035 1.92139 1.92216 2.94839 2.06344 2.97002 2.90540 2.89201 2.96608 2.07172 2.94636 2.06763 2.06615 2.06564 2.06738 2.06619 2.06830 2.06737 1.56586 2.07252 1.63160 2.19461 1.91476 1.92482 1.86442 1.81649 2.05604 1.93547 1.55337 2.01390 2.04477 1.83317 1.89590 1.90662 1.95989 1.93799 1.92703 1.86189 2.01545 1.86499 1.95581 1.89305 1.86787 2.06119 2.10413 1.90587 1.45914 1.93925 1.95857 2.29096 2.37740 1.61079 1.95366 1.92765 1.90664 1.89421 1.88512 1.89523 1.88097 1.94564 1.94407 1.90273 1.89338 1.89600 2.24651 1.98193 2.05469 0.59762 2.28057 -1.57830 -0.61730 1.48291 -2.69727 -0.45490 -2.52244 1.66979 1.89252 -0.17502 -2.26598 -0.00629 -2.19220 2.01591 -2.07793 2.01934 -0.05574 -2.88009 0.17526 -0.61811 2.43724 3.11732 -1.42573 0.88002 -1.11692 0.62322 2.92898 0.43368 -1.68406 2.65514 2.27354 0.15580 -1.78819 -1.94616 2.21928 0.27530 0.45261 2.67432 -1.55071 -1.60471 0.61700 2.67516 2.51144 -1.55004 0.50812 -1.08544 1.02728 3.11071 0.93430 3.04702 -1.15273 3.10741 -1.06305 1.02038 3.03268 -1.16320 0.95775 1.01895 3.10626 -1.05598 -1.16665 0.92065 3.04161 -2.94873 0.20327 1.19783 -1.93334 -0.87525 2.27676 0.80585 -2.24203 2.88206 -0.16582 -1.47735 1.75796</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">0.000002 0.000000 0.000092 0.000020</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.651547e-10</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.239455 0.000000 4.837776 4.890179 0.000000 4.756114 4.321155 2.265623 0.000000 2.620351 2.369138 3.661918 2.802209 0.000000 3.180202 3.296559 6.803323 6.106959 3.333948 0.000000 1.840422 3.280122 4.785345 3.893781 1.470542 2.577839 0.000000 1.893616 4.331371 3.054018 3.466329 2.438284 4.628826 2.634106 0.000000 2.756762 3.120178 2.374046 2.420663 1.466899 4.440737 2.527686 1.571662 0.000000 2.915504 2.578644 5.766619 4.781100 2.125277 1.444840 1.560223 3.929877 3.460190 0.000000 3.265121 1.216502 4.657194 3.853266 1.383255 2.609420 2.079216 3.549664 2.536880 1.559144 0.000000 2.794527 5.504990 3.304979 3.404253 3.281618 5.631422 3.268407 1.537473 2.582113 4.787374 4.599333 0.000000 2.799609 5.100461 3.259568 4.496995 3.704067 5.538918 3.997920 1.530381 2.557181 5.099249 4.580069 2.519330 0.000000 4.152785 4.055683 1.261108 1.252018 2.568292 5.850423 3.730371 2.605123 1.569578 4.693008 3.653876 2.880271 3.378936 0.000000 4.180007 3.403533 7.489290 6.708431 3.999574 1.016755 3.436252 5.539356 5.173124 2.027840 3.000928 6.572600 6.418659 6.520636 0.000000 2.917385 3.225835 6.547293 6.197181 3.404022 1.017165 2.839980 4.326587 4.230180 2.034984 2.709512 5.517834 4.988340 5.738886 1.633110 0.000000 2.452124 4.162370 5.131420 3.923506 2.175236 3.313456 1.091924 3.096120 3.141607 2.276341 2.952247 3.205463 4.573828 4.019154 4.122666 3.756201 0.000000 3.187108 2.780367 2.572120 3.154393 2.070339 4.528628 3.184058 2.182522 1.096308 3.759465 2.594558 3.465275 2.572674 2.161684 5.162183 4.125201 4.000485 0.000000 3.813318 3.115164 6.380532 5.040630 2.751525 2.079521 2.204801 4.760171 4.201087 1.094143 2.217705 5.396796 6.045726 5.211682 2.309855 2.925588 2.468334 4.610296 0.000000 3.009463 5.420059 3.726673 3.104686 3.063015 5.437819 2.910785 2.194366 2.802238 4.440659 4.407055 1.093360 3.484547 2.989946 6.340726 5.524005 2.528946 3.847500 4.852174 0.000000 2.956224 6.341771 4.246492 4.485004 4.147317 6.006915 3.829091 2.175499 3.529463 5.356931 5.389497 1.093087 2.773995 3.951101 6.997634 5.857565 3.695648 4.310667 5.987508 1.774799 0.000000 3.775733 5.949923 2.693725 3.165255 3.843390 6.540828 4.150004 2.160866 2.860629 5.611924 5.183335 1.094010 2.736354 2.599545 7.444562 6.390867 4.101412 3.658134 6.199020 1.769728 1.775983 0.000000 3.764604 5.456872 2.555414 4.242804 4.123695 6.394972 4.693895 2.135185 2.744339 5.805454 5.064073 2.782411 1.093382 3.056198 7.231953 5.872756 5.206829 2.704720 6.697057 3.765054 3.185204 2.551834 0.000000 3.052638 6.050668 4.143692 5.341713 4.536849 6.027524 4.543970 2.183233 3.521648 5.726458 5.438002 2.724805 1.094496 4.297050 6.960460 5.469146 4.998013 3.641682 6.665454 3.757015 2.529556 3.006439 1.781390 0.000000 2.942458 4.724781 3.765620 5.027142 3.824804 5.219727 4.169737 2.181746 2.817041 4.979057 4.388268 3.480494 1.094007 3.869909 6.019280 4.516243 4.947189 2.426653 6.009572 4.341316 3.753834 3.767851 1.775034 1.777613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.9287873 0.5485131 0.4211274</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">-1044.98492603</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Keep R1 ints in memory in canonical form, NReq=716435416.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    78 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  0 Test12= 1.55D-14 1.28D-09 XBig12= 1.08D+02 3.54D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    75 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  1 Test12= 1.55D-14 1.28D-09 XBig12= 2.47D+01 1.30D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  2 Test12= 1.55D-14 1.28D-09 XBig12= 2.56D-01 6.59D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  3 Test12= 1.55D-14 1.28D-09 XBig12= 9.10D-04 3.39D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  4 Test12= 1.55D-14 1.28D-09 XBig12= 1.92D-06 1.28D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">56 vectors produced by pass  5 Test12= 1.55D-14 1.28D-09 XBig12= 2.55D-09 5.56D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">17 vectors produced by pass  6 Test12= 1.55D-14 1.28D-09 XBig12= 2.83D-12 1.66D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.55D-14 1.28D-09 XBig12= 2.89D-15 5.63D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   451 with    78 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      154.74 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">PT7234.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-17T10:39:23.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-14.32709 -10.28364 -10.24795 -10.24354 -10.23189 -10.23151 -10.21063 -10.17354 -10.17249 -7.92998 -5.89460 -5.89182 -5.88490 -1.04300 -0.99077 -0.96633 -0.90264 -0.88877 -0.81946 -0.75733 -0.71656 -0.68501 -0.64918 -0.61201 -0.54790 -0.54004 -0.51088 -0.48568 -0.47603 -0.46602 -0.45253 -0.43718 -0.42909 -0.40884 -0.40356 -0.38939 -0.38655 -0.37801 -0.36793 -0.35969 -0.35526 -0.34933 -0.33602 -0.32327 -0.31177 -0.28863 -0.25407 -0.23930 -0.22547 -0.21796 -0.20293 -0.19902</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">0.00901 0.01553 0.06481 0.08128 0.09720 0.11619 0.11862 0.13703 0.14339 0.14864 0.16413 0.16970 0.17779 0.18151 0.19588 0.19959 0.20805 0.22430 0.23304 0.26037 0.26566 0.27816 0.29228 0.30735 0.33115 0.35509 0.36683 0.39559 0.40669 0.42130 0.42945 0.45920 0.49033 0.51577 0.52888 0.54511 0.55004 0.56195 0.57473 0.58345 0.60841 0.61832 0.63102 0.65817 0.67446 0.67798 0.68558 0.69456 0.70501 0.71948 0.73295 0.74204 0.75780 0.78075 0.78624 0.80748 0.82181 0.83364 0.84427 0.85532 0.85732 0.86154 0.86981 0.86987 0.88778 0.89107 0.90429 0.91030 0.92003 0.92952 0.93675 0.94842 0.96381 0.96759 0.97777 0.98426 1.00695 1.01104 1.02949 1.04088 1.06202 1.09208 1.09579 1.11377 1.13169 1.15946 1.16094 1.19773 1.23521 1.28009 1.28328 1.31982 1.33871 1.35189 1.38806 1.42013 1.46460 1.48284 1.51356 1.54407 1.55572 1.59011 1.60611 1.64270 1.65373 1.66987 1.69177 1.71940 1.73993 1.76144 1.77219 1.78707 1.80515 1.82889 1.84100 1.84686 1.86349 1.86868 1.88280 1.89366 1.89598 1.92433 1.93357 1.94791 1.95936 1.96507 1.98524 1.99806 2.00621 2.01890 2.02924 2.04306 2.06616 2.07942 2.11180 2.11491 2.12473 2.14191 2.15378 2.16488 2.18136 2.19321 2.20482 2.23504 2.25643 2.26915 2.32311 2.32745 2.34349 2.35405 2.37513 2.41469 2.45508 2.47287 2.49007 2.49955 2.52073 2.53629 2.55923 2.57956 2.59003 2.61291 2.62143 2.65432 2.67949 2.69391 2.71634 2.72799 2.74778 2.75818 2.77264 2.78629 2.80439 2.83546 2.87445 2.89797 2.90885 2.91834 2.92469 2.95474 2.95975 2.97573 3.00232 3.06295 3.07576 3.15650 3.19886 3.21317 3.25478 3.29342 3.32715 3.40573 3.42423 3.43839 3.43892 3.48707 3.49314 3.51081 3.91721 3.93463 4.02304 4.17181 4.18429 4.26012 4.39010 4.42854 4.48333 4.56178 4.61397 4.67095 4.78711 4.86041</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O N N C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">0.008850 -0.537565 -0.655397 -0.649069 -0.422272 -0.611977 -0.060513 -0.127141 0.019225 -0.051097 0.548504 -0.299282 -0.314368 0.527662 0.270575 0.265331 0.146520 0.105021 0.146387 0.111151 0.109062 0.121623 0.129491 0.108157 0.111124</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.008850 -0.537565 -0.655397 -0.649069 -0.422272 -0.076071 0.086006 -0.127141 0.124245 0.095290 0.548504 0.042553 0.034405 0.527662</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">177.286 -4.037 151.845 3.528 -0.382 135.085</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">194.659 -3.764 178.261 6.668 -1.024 169.012</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">-17.9468 -6.4201 -0.0020 -0.0018 0.0019 10.0006 23.9936 52.4119 86.6338</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">22.5538 52.2186 86.6296 119.9061 135.4249 184.7971 222.1976 226.0779 236.3795 252.7299 263.1966 298.3786 302.1988 352.1597 375.6703 377.8603 455.9126 495.2356 505.7934 573.9919 606.9457 664.4380 678.2572 715.4248 780.5778 807.7265 848.4427 858.7147 902.6509 914.2725 937.9680 957.3421 969.8471 1030.0501 1041.8044 1099.3400 1142.1949 1149.8126 1188.0069 1212.3377 1220.8163 1226.3056 1234.6411 1281.9829 1285.2309 1343.3781 1350.1626 1382.8325 1402.0669 1421.1765 1427.1523 1482.3320 1495.9901 1504.1021 1513.5912 1652.5195 1718.0253 1824.2959 3044.9014 3052.2737 3055.5258 3091.4952 3104.3282 3120.8655 3128.4922 3133.1025 3134.6288 3504.6083 3588.3464</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">13.6449 6.2294 4.2609 7.7364 7.5837 3.9422 2.8014 2.5823 2.0970 1.2575 1.5207 3.7456 1.2745 3.7045 3.6684 7.1886 5.5859 7.5999 3.8872 4.7123 3.8374 5.3003 5.0980 5.0756 6.1534 6.3770 2.4906 3.5110 3.3031 3.1515 3.3590 1.5377 2.2893 1.4458 2.6772 4.0066 1.3112 1.7340 3.1383 1.7875 1.4961 2.1609 2.1099 1.4321 1.5421 3.1930 1.6909 3.8770 1.2577 1.2484 1.4482 1.0462 1.0520 1.0517 1.0504 1.0936 11.5270 12.7327 1.0347 1.0442 1.0736 1.0856 1.0881 1.1036 1.1028 1.1035 1.1031 1.0502 1.0931</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0041 0.0100 0.0188 0.0655 0.0819 0.0793 0.0815 0.0778 0.0690 0.0473 0.0621 0.1965 0.0686 0.2707 0.3050 0.6047 0.6841 1.0982 0.5859 0.9147 0.8329 1.3787 1.3818 1.5306 2.2090 2.4513 1.0563 1.5254 1.5857 1.5521 1.7411 0.8304 1.2687 0.9038 1.7120 2.8529 1.0079 1.3507 2.6096 1.5479 1.3138 1.9146 1.8949 1.3867 1.5008 3.3951 1.8161 4.3680 1.4567 1.4857 1.7378 1.3544 1.3872 1.4018 1.4178 1.7596 20.0458 24.9668 5.6522 5.7316 5.9055 6.1128 6.1783 6.3332 6.3591 6.3821 6.3863 7.5997 8.2924</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.8425 4.6522 2.9344 13.8918 6.4923 20.1045 8.4653 4.6625 53.6582 52.1635 16.8343 1.5207 0.4900 0.6612 8.3266 1.9329 21.1914 12.9367 9.6680 18.0143 1.0675 26.8127 60.1128 6.2870 51.1486 33.7295 88.6780 31.4071 69.0982 22.6778 88.7428 6.5824 19.7790 5.4645 2.9918 88.8456 11.2298 66.7616 15.2662 30.4121 8.9359 10.8256 81.3238 14.9769 25.5015 359.6359 26.3336 275.2448 24.1250 29.3501 11.6254 2.3279 3.0020 8.7673 12.8026 62.2128 651.7974 796.0305 32.3477 38.6778 27.6197 11.5948 62.6326 39.6529 22.6796 27.1282 25.4345 2.3399 6.4668</array>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.272710</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">10.9748</scalar>
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            <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">-1044.984926</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.693E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.226E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.1931217</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.206983</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.0947206,-5.1929835,9.2877041,-13.4489525,1.2705718,-1.9475174</scalar>
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               </module>
            </module>
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                     <property dictRef="cc:force">
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               <property dictRef="cml:molmass">
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</formula>
</molecule>
         </module>
      </module>
   </module>
</module>
