<?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-DIZZY</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cefdinir opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2018</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">38</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">38</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">UB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="-2" id="zmat" spinMultiplicity="2">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.7498" y3="-1.3568" z3="0.8938"/>
                  <atom elementType="S" id="a2" x3="-3.9530" y3="-2.3988" z3="-1.3448"/>
                  <atom elementType="O" id="a3" x3="2.1198" y3="2.8775" z3="-0.4533"/>
                  <atom elementType="O" id="a4" x3="5.3972" y3="1.0879" z3="-0.0970"/>
                  <atom elementType="O" id="a5" x3="4.3268" y3="0.8118" z3="-2.0990"/>
                  <atom elementType="O" id="a6" x3="-2.1554" y3="1.5819" z3="2.0992"/>
                  <atom elementType="O" id="a7" x3="-4.5546" y3="1.8365" z3="-1.5361"/>
                  <atom elementType="N" id="a8" x3="2.3670" y3="0.6858" z3="0.3840"/>
                  <atom elementType="N" id="a9" x3="-0.6342" y3="1.3219" z3="0.3303"/>
                  <atom elementType="N" id="a10" x3="-3.5272" y3="2.2164" z3="-0.6681"/>
                  <atom elementType="N" id="a11" x3="-4.5844" y3="-0.6162" z3="0.4175"/>
                  <atom elementType="N" id="a12" x3="-5.8696" y3="-2.5995" z3="0.4877"/>
                  <atom elementType="C" id="a13" x3="1.4460" y3="0.2284" z3="1.4091"/>
                  <atom elementType="C" id="a14" x3="0.6089" y3="1.4840" z3="1.0824"/>
                  <atom elementType="C" id="a15" x3="1.8180" y3="1.9066" z3="0.2005"/>
                  <atom elementType="C" id="a16" x3="3.4020" y3="-0.0578" z3="-0.0893"/>
                  <atom elementType="C" id="a17" x3="2.3785" y3="-2.1834" z3="0.8589"/>
                  <atom elementType="C" id="a18" x3="3.4714" y3="-1.3911" z3="0.1437"/>
                  <atom elementType="C" id="a19" x3="4.4056" y3="0.6546" z3="-0.8988"/>
                  <atom elementType="C" id="a20" x3="-1.8826" y3="1.3892" z3="0.9252"/>
                  <atom elementType="C" id="a21" x3="4.5728" y3="-2.2411" z3="-0.2690"/>
                  <atom elementType="C" id="a22" x3="-3.0129" y3="1.1948" z3="-0.0526"/>
                  <atom elementType="C" id="a23" x3="4.6110" y3="-3.5454" z3="-0.0254"/>
                  <atom elementType="C" id="a24" x3="-3.5515" y3="-0.1391" z3="-0.3385"/>
                  <atom elementType="C" id="a25" x3="-3.0643" y3="-0.9321" z3="-1.3332"/>
                  <atom elementType="C" id="a26" x3="-4.8852" y3="-1.8160" z3="-0.0272"/>
                  <atom elementType="H" id="a27" x3="-0.63028" y3="1.15234" z3="-0.66536"/>
                  <atom elementType="H" id="a28" x3="-5.05206" y3="-0.15455" z3="1.18449"/>
                  <atom elementType="H" id="a29" x3="-6.77999" y3="-2.20618" z3="0.67898"/>
                  <atom elementType="H" id="a30" x3="-5.69058" y3="-3.57493" z3="0.67898"/>
                  <atom elementType="H" id="a31" x3="1.78494" y3="0.15766" z3="2.44264"/>
                  <atom elementType="H" id="a32" x3="0.13022" y3="2.07712" z3="1.86161"/>
                  <atom elementType="H" id="a33" x3="2.76729" y3="-2.24568" z3="1.8753"/>
                  <atom elementType="H" id="a34" x3="2.30781" y3="-3.08226" z3="0.2464"/>
                  <atom elementType="H" id="a35" x3="5.44449" y3="-1.86863" z3="-0.80708"/>
                  <atom elementType="H" id="a36" x3="3.68312" y3="-4.10855" z3="0.07462"/>
                  <atom elementType="H" id="a37" x3="5.57025" y3="-4.05328" z3="0.07462"/>
                  <atom elementType="H" id="a38" x3="-2.2404" y3="-0.52868" z3="-1.92189"/>
               </atomArray>
               <bondArray/>
               <formula concise="C14H12N5O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.31029999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7498,-1.3568,.8938;-3.953,-2.3988,-1.3448;2.1198,2.8775,-.4533;5.3972,1.0879,-.097;4.3268,.8118,-2.099;-2.1554,1.5819,2.0992;-4.5546,1.8365,-1.5361;2.367,.6858,.384;-.6342,1.3219,.3303;-3.5272,2.2164,-.6681;-4.5844,-.6162,.4175;-5.8696,-2.5995,.4877;1.446,.2284,1.4091;.6089,1.484,1.0824;1.818,1.9066,.2005;3.402,-.0578,-.0893;2.3785,-2.1834,.8589;3.4714,-1.3911,.1437;4.4056,.6546,-.8988;-1.8826,1.3892,.9252;4.5728,-2.2411,-.269;-3.0129,1.1948,-.0526;4.611,-3.5454,-.0254;-3.5515,-.1391,-.3385;-3.0643,-.9321,-1.3332;-4.8852,-1.816,-.0272;-.6303,1.1523,-.6654;-5.0521,-.1545,1.1845;-6.78,-2.2062,.679;-5.6906,-3.5749,.679;1.7849,.1577,2.4426;.1302,2.0771,1.8616;2.7673,-2.2457,1.8753;2.3078,-3.0823,.2464;5.4445,-1.8686,-.8071;3.6831,-4.1086,.0746;5.5702,-4.0533,.0746;-2.2404,-.5287,-1.9219;</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=16</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=8Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">cefdinir opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">13 17 25 26 15 19 19 20 10 13 15 16 14 20 27 22 24 26 28 26 29 30 14 31 15 32 18 19 18 33 34 21 22 23 35 24 36 37 25 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8064 1.8268 1.715 1.716 1.2088 1.3468 1.213 1.2206 1.3976 1.452 1.3511 1.3595 1.4619 1.3845 1.01 1.2988 1.366 1.3144 1.01 1.3594 1.01 1.01 1.544 1.09 1.5551 1.09 1.3553 1.4731 1.5276 1.09 1.09 1.4512 1.5071 1.3274 1.09 1.4667 1.09 1.09 1.3622 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">13 25 13 13 15 14 14 20 7 24 24 26 26 26 29 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 33 16 16 17 4 4 5 6 6 9 18 18 23 10 10 20 21 21 36 11 11 22 2 2 24 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">17 26 15 16 16 20 27 27 22 26 28 28 29 30 30 8 14 31 14 31 31 13 15 32 15 32 32 8 14 14 18 19 19 18 33 34 33 34 34 17 21 21 5 16 16 9 22 22 23 35 35 20 24 24 36 37 37 22 25 25 24 38 38 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">93.3775 89.1895 97.0527 123.8067 139.1393 122.702 121.4979 115.8001 111.8137 107.734 127.6432 124.6228 120.0001 120.0001 119.9998 108.6333 116.3793 109.4741 86.4647 119.5138 114.9605 118.6651 113.5478 93.1348 85.3799 121.9604 126.7976 134.2471 135.9826 89.6198 121.1469 116.4535 122.3676 114.3372 109.0292 109.0295 102.1818 102.1817 119.9998 123.6477 124.486 111.86 126.5254 109.2712 124.2034 128.497 118.4743 113.0286 123.0376 123.1749 113.7875 120.1955 118.526 121.2776 120.0 120.0 120.0 119.1721 118.1142 122.7137 108.5098 134.7945 116.6957 116.4525 119.239 124.3085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">17 17 17 13 13 13 26 26 25 25 15 15 15 16 16 16 13 13 16 16 13 13 15 15 20 20 20 27 27 27 14 14 27 27 7 7 26 26 28 28 24 24 28 28 29 29 30 30 1 1 1 8 8 8 31 31 31 9 9 13 13 32 32 8 8 19 19 8 8 18 18 1 1 33 33 34 34 16 16 17 17 6 6 9 9 18 18 35 35 10 10 20 20 11 11 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">13 13 13 17 17 17 25 25 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 20 20 20 20 22 22 24 24 24 24 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">8 14 31 18 33 34 24 38 11 12 1 14 31 1 14 31 3 14 3 14 18 19 18 19 13 15 32 13 15 32 6 22 6 22 20 24 22 25 22 25 2 12 2 12 2 11 2 11 9 15 32 9 15 32 9 15 32 3 8 3 8 3 8 17 21 17 21 4 5 4 5 16 21 16 21 16 21 23 35 23 35 10 24 10 24 36 37 36 37 11 25 11 25 2 38 2 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">61.2289 156.6566 -70.8893 -46.8903 66.749 -160.5298 -0.0026 179.9976 0.0044 -179.9856 126.4216 9.7452 -107.0543 -53.9225 -170.5989 72.6016 174.4324 -9.6568 -5.1305 170.7802 15.1 -166.909 -165.422 12.569 103.974 -158.0873 -25.3805 -76.0263 21.9123 154.6192 0.0049 179.8745 -179.9948 -0.1252 179.658 0.0115 -179.9987 0.0025 0.0016 -179.9972 -0.0047 179.9848 179.9951 -0.0154 -133.8066 46.2042 46.194 -133.7952 -3.1178 -117.4876 111.373 105.95 -8.4198 -139.5592 -133.0081 112.6222 -18.5173 65.4966 -110.2876 -175.1792 9.0366 -48.1123 136.1035 4.1775 -176.8164 -173.693 5.3131 92.0524 -87.9656 -89.9832 89.9988 19.2996 -159.8177 -98.3286 82.5541 136.9282 -42.1891 -179.9958 0.0044 -0.8872 179.113 90.2512 -90.1122 -89.6327 90.0039 27.808 -152.1916 -152.1922 27.8082 -90.3575 89.6413 90.0001 -90.0012 0.0006 -179.9996 -179.9982 0.0017</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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 36 out of a maximum of 213</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="108">0.00171 0.00211 0.00372 0.00648 0.00684 0.00845 0.01039 0.01184 0.01402 0.01413 0.01574 0.01642 0.01651 0.01825 0.01900 0.02017 0.02076 0.02107 0.02185 0.02301 0.02430 0.02667 0.03086 0.03160 0.03273 0.03526 0.04124 0.04228 0.04820 0.05060 0.05383 0.06252 0.06577 0.07062 0.07552 0.07788 0.08677 0.10663 0.11113 0.11912 0.12459 0.12953 0.14656 0.15462 0.15667 0.15938 0.16012 0.16061 0.16242 0.17542 0.18482 0.18988 0.21504 0.21838 0.22483 0.22715 0.23300 0.23771 0.24045 0.24376 0.24419 0.24798 0.25234 0.25272 0.25753 0.26100 0.26843 0.27237 0.28061 0.28873 0.29164 0.32490 0.32918 0.33732 0.33947 0.34701 0.34793 0.34814 0.34834 0.34845 0.34882 0.34928 0.35238 0.36134 0.38314 0.38830 0.40847 0.42923 0.44981 0.45716 0.45976 0.46309 0.46943 0.48772 0.49361 0.49856 0.50163 0.54034 0.55230 0.57589 0.59769 0.60656 0.63769 0.68029 0.91179 0.95345 0.97830 1.00350</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.37822755e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="203">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="203">3.45610 3.48797 3.34900 3.49901 2.29107 2.37125 2.37306 2.34301 2.44844 2.75857 2.62287 2.64692 2.68660 2.60770 1.91591 2.52183 2.61133 2.63900 1.94714 2.66310 1.93632 1.91587 2.96284 2.06565 2.93580 2.06529 2.58012 2.93220 2.87486 2.07083 2.06584 2.76802 2.79860 2.54063 2.05144 2.77516 2.05192 2.05148 2.58690 2.03271 1.63006 1.58599 1.65941 2.22231 2.33008 2.13370 2.13178 2.01203 2.12108 2.05681 2.00639 2.19602 1.99116 1.95587 1.89102 1.92542 2.05417 1.91245 1.54024 1.97446 2.02847 2.10706 2.05509 1.88168 1.47710 1.94463 1.97505 2.31875 2.36690 1.59614 2.07834 1.99747 2.20440 2.03572 1.89080 1.81742 1.93696 1.90902 1.86327 2.16045 2.09471 2.02730 2.25118 1.98558 2.04632 2.11231 2.16501 2.00586 2.21258 1.99402 2.07658 1.99265 2.19073 2.09979 2.15633 2.10143 2.02541 2.04460 1.97701 2.26156 1.94676 2.12992 2.20635 1.83442 2.13685 2.01738 0.96338 2.69239 -1.22151 -0.82270 1.37692 -2.92761 -0.10234 3.05730 0.17184 2.52015 1.97097 -0.10564 -2.16306 -0.81347 -2.89008 1.33568 -2.98351 0.10660 -0.23525 2.85486 0.19686 -2.86714 -2.44396 0.77523 2.17368 -2.34784 -0.08794 -1.08765 0.67401 2.93391 -0.06922 3.07423 -3.09872 0.04474 3.13708 -0.01128 -2.98094 0.15524 -0.05899 3.07719 -0.21784 -2.62938 -3.11334 0.75831 -1.02270 1.25118 1.13432 -2.87499 0.21855 -1.86221 2.45224 2.17515 0.09439 -1.87434 -2.10049 2.10194 0.13321 0.85847 -2.22917 2.98837 -0.09927 -1.35709 1.83845 0.03931 -3.05967 3.09322 -0.00576 0.79409 -2.36204 -2.26334 0.86372 0.40319 -2.77951 -1.77320 1.32729 2.45870 -0.72400 3.05005 -0.09583 -0.05208 3.08522 3.12760 -0.00761 -0.01592 3.13206 -0.00265 -3.13919 -3.13976 0.00687 0.03938 -3.09576 -3.10937 0.03867 -0.00076 3.12182 3.13459 -0.02602</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000001 0.000000 0.000030 0.000005</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.988371e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">13 17 25 26 15 19 19 20 10 13 15 16 14 20 27 22 24 26 28 26 29 30 14 31 15 32 18 19 18 33 34 21 22 23 35 24 36 37 25 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8289 1.8458 1.7722 1.8516 1.2124 1.2548 1.2558 1.2399 1.2957 1.4598 1.388 1.4007 1.4217 1.3799 1.0139 1.3345 1.3819 1.3965 1.0304 1.4093 1.0247 1.0138 1.5679 1.0931 1.5536 1.0929 1.3653 1.5517 1.5213 1.0958 1.0932 1.4648 1.481 1.3444 1.0856 1.4686 1.0858 1.0856 1.3689 1.0757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">13 25 13 13 15 14 14 20 7 24 24 26 26 26 29 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 33 16 16 17 4 4 5 6 6 9 18 18 23 10 10 20 21 21 36 11 11 22 2 2 24 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">17 26 15 16 16 20 27 27 22 26 28 28 29 30 30 8 14 31 14 31 31 13 15 32 15 32 32 8 14 14 18 19 19 18 33 34 33 34 34 17 21 21 5 16 16 9 22 22 23 35 35 20 24 24 36 37 37 22 25 25 24 38 38 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">93.3955 90.8707 95.0772 127.3291 133.5036 122.252 122.1418 115.2809 121.5289 117.8466 114.9578 125.8227 114.0848 112.0632 108.3475 110.3184 117.6949 109.5753 88.249 113.1282 116.2228 120.7255 117.7479 107.8122 84.6319 111.419 113.162 132.8545 135.6136 91.4523 119.0801 114.4468 126.3028 116.6384 108.3349 104.1305 110.9794 109.3788 106.7574 123.7845 120.0179 116.1559 128.9832 113.7653 117.2452 121.0267 124.0459 114.9274 126.7715 114.2488 118.9793 114.1704 125.5195 120.309 123.5489 120.4031 116.0475 117.147 113.2744 129.5777 111.5408 122.0357 126.4144 105.1043 122.4323 115.5876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">17 17 17 13 13 13 26 26 25 25 15 15 15 16 16 16 13 13 16 16 13 13 15 15 20 20 20 27 27 27 14 14 27 27 7 7 26 26 28 28 24 24 28 28 29 29 30 30 1 1 1 8 8 8 31 31 31 9 9 13 13 32 32 8 8 19 19 8 8 18 18 1 1 33 33 34 34 16 16 17 17 6 6 9 9 18 18 35 35 10 10 20 20 11 11 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">13 13 13 17 17 17 25 25 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 20 20 20 20 22 22 24 24 24 24 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">8 14 31 18 33 34 24 38 11 12 1 14 31 1 14 31 3 14 3 14 18 19 18 19 13 15 32 13 15 32 6 22 6 22 20 24 22 25 22 25 2 12 2 12 2 11 2 11 9 15 32 9 15 32 9 15 32 3 8 3 8 3 8 17 21 17 21 4 5 4 5 16 21 16 21 16 21 23 35 23 35 10 24 10 24 36 37 36 37 11 25 11 25 2 38 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">55.1973 154.2625 -69.9876 -47.1369 78.8923 -167.7392 -5.8637 175.1701 9.8456 144.394 112.9278 -6.0528 -123.9345 -46.6088 -165.5894 76.5289 -170.9426 6.1079 -13.4789 163.5716 11.2793 -164.2746 -140.0283 44.4179 124.5429 -134.5214 -5.0386 -62.318 38.6177 168.1005 -3.9662 176.1403 -177.5434 2.5631 179.7417 -0.6465 -170.7952 8.8947 -3.3795 176.3103 -12.4812 -150.6523 -178.3812 43.4477 -58.596 71.6876 64.9919 -164.7245 12.5221 -106.6967 140.5034 124.627 5.4081 -107.3917 -120.3489 120.4323 7.6324 49.1867 -127.7221 171.2207 -5.688 -77.7558 105.3355 2.2524 -175.3059 177.2286 -0.3297 45.4976 -135.3353 -129.68 49.4871 23.1007 -159.2545 -101.5973 76.0475 140.873 -41.4823 174.7554 -5.4907 -2.9838 176.7701 179.198 -0.4361 -0.9123 179.4536 -0.1518 -179.8627 -179.8953 0.3938 2.2561 -177.3742 -178.154 2.2156 -0.0433 178.8676 179.5986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.7498" y3="-1.3568" z3="0.8938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-3.9530" y3="-2.3988" z3="-1.3448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.1198" y3="2.8775" z3="-0.4533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.3972" y3="1.0879" z3="-0.0970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.3268" y3="0.8118" z3="-2.0990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.1554" y3="1.5819" z3="2.0992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-4.5546" y3="1.8365" z3="-1.5361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.3670" y3="0.6858" z3="0.3840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.6342" y3="1.3219" z3="0.3303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-3.5272" y3="2.2164" z3="-0.6681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-4.5844" y3="-0.6162" z3="0.4175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.8696" y3="-2.5995" z3="0.4877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.4460" y3="0.2284" z3="1.4091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.6089" y3="1.4840" z3="1.0824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.8180" y3="1.9066" z3="0.2005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.4020" y3="-0.0578" z3="-0.0893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.3785" y3="-2.1834" z3="0.8589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.4714" y3="-1.3911" z3="0.1437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.4056" y3="0.6546" z3="-0.8988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.8826" y3="1.3892" z3="0.9252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.5728" y3="-2.2411" z3="-0.2690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.0129" y3="1.1948" z3="-0.0526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.6110" y3="-3.5454" z3="-0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.5515" y3="-0.1391" z3="-0.3385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.0643" y3="-0.9321" z3="-1.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-4.8852" y3="-1.8160" z3="-0.0272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.63028" y3="1.15234" z3="-0.66536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.05206" y3="-0.15455" z3="1.18449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-6.77999" y3="-2.20618" z3="0.67898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-5.69058" y3="-3.57493" z3="0.67898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.78494" y3="0.15766" z3="2.44264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.13022" y3="2.07712" z3="1.86161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="2.76729" y3="-2.24568" z3="1.8753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.30781" y3="-3.08226" z3="0.2464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.44449" y3="-1.86863" z3="-0.80708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.68312" y3="-4.10855" z3="0.07462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="5.57025" y3="-4.05328" z3="0.07462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-2.2404" y3="-0.52868" z3="-1.92189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0238 -14.3167 11.1144</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">18.3750</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-339.0833 -202.9432 -188.7316</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9270 -7.9941 8.0510</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-95.4973 40.6429 54.8544 0.9270 -7.9941 8.0510</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-296.9801 8.4152 38.7315 59.8351 -265.5316 274.1574 43.4842 15.3190 46.6696 17.3475</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15464.5235 -3442.0923 -1221.2665 -78.5306 -760.8896 -16.9261 -21.4547 -52.5509 -24.6077 -3019.7440 -2669.7816 -825.2469 109.5605 -152.8889 -11.9596</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.705651" y3="-1.379313" z3="0.870106">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-3.999278" y3="-2.474131" z3="-1.311758">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.142649" y3="2.879553" z3="-0.406418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.41169" y3="1.069005" z3="-0.056504">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.370108" y3="0.811428" z3="-2.065483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a6" x3="-2.116779" y3="1.614257" z3="2.05768">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-4.546499" y3="2.047023" z3="-1.58191">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.360321" y3="0.66389" z3="0.408179">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.640647" y3="1.336702" z3="0.302924">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-3.50526" y3="2.281771" z3="-0.719866">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-4.602606" y3="-0.608512" z3="0.390386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.95881" y3="-2.610046" z3="0.565075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a13" x3="1.40233" y3="0.207814" z3="1.404435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.586685" y3="1.488062" z3="1.088174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.813764" y3="1.901729" z3="0.228576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.413155" y3="-0.080854" z3="-0.064257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.339565" y3="-2.211344" z3="0.857801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.464923" y3="-1.422574" z3="0.158032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a19" x3="4.451831" y3="0.651182" z3="-0.852825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="-1.892099" y3="1.413088" z3="0.869802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a24" x3="-3.563567" y3="-0.1281" z3="-0.36819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a26" x3="-4.952713" y3="-1.859036" z3="0.004637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-6.869135" y3="-2.207108" z3="0.733683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-5.799621" y3="-3.575454" z3="0.813947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.742419" y3="0.128403" z3="2.43792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.14453" y3="2.083415" z3="1.891114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="2.679369" y3="-2.323352" z3="1.889279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.229542" y3="-3.11745" z3="0.268658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.447739" y3="-1.737113" z3="-0.770906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.931692" y3="-4.214667" z3="0.035569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="5.780214" y3="-3.963967" z3="-0.06094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-2.273757" y3="-0.641821" z3="-1.94951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7057,-1.3793,.8701;-3.9993,-2.4741,-1.3118;2.1426,2.8796,-.4064;5.4117,1.069,-.0565;4.3701,.8114,-2.0655;-2.1168,1.6143,2.0577;-4.5465,2.047,-1.5819;2.3603,.6639,.4082;-.6406,1.3367,.3029;-3.5053,2.2818,-.7199;-4.6026,-.6085,.3904;-5.9588,-2.61,.5651;1.4023,.2078,1.4044;.5867,1.4881,1.0882;1.8138,1.9017,.2286;3.4132,-.0809,-.0643;2.3396,-2.2113,.8578;3.4649,-1.4226,.158;4.4518,.6512,-.8528;-1.8921,1.4131,.8698;4.6123,-2.2202,-.2642;-3.0234,1.227,-.1142;4.7772,-3.5435,-.0837;-3.5636,-.1281,-.3682;-3.0948,-.9799,-1.3273;-4.9527,-1.859,.0046;-.6148,1.1686,-.6926;-5.0592,-.1101,1.1378;-6.8691,-2.2071,.7337;-5.7996,-3.5755,.8139;1.7424,.1284,2.4379;.1445,2.0834,1.8911;2.6794,-2.3234,1.8893;2.2295,-3.1174,.2687;5.4477,-1.7371,-.7709;3.9317,-4.2147,.0356;5.7802,-3.964,-.0609;-2.2738,-.6418,-1.9495;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.668089 3.391351 3.534736 8.085467 10.189674 3.720435 6.369209 9.293569 9.377661 10.610744 4.357013 5.637895 5.006514 2.460663 2.534602 1.459790 2.935524 7.536186 0.000000 4.654823 4.010624 5.431753 8.436730 7.657915 2.385139 2.268597 5.438203 2.421436 1.308265 2.473418 4.878663 4.788714 3.813958 4.895970 6.568242 6.444233 7.013724 7.533637 1.510837 8.379103 0.000000 4.708617 8.926301 6.949866 4.656002 4.801944 8.872148 10.974083 4.877026 7.301992 10.145839 9.839723 10.796052 5.260859 6.652093 6.207254 3.721681 2.933115 2.505761 4.277002 8.364011 1.345653 9.143739 0.000000 4.617915 2.565936 6.450453 9.060102 8.167418 3.318712 2.677766 6.026811 3.337589 2.436094 1.373257 3.573266 5.283481 4.685890 5.778584 6.983499 6.378866 7.166048 8.067761 2.588763 8.439940 1.480774 9.017468 0.000000 4.408097 1.746754 6.570682 8.841540 7.712218 4.375378 3.366667 5.955830 3.747914 3.343020 2.315557 3.800144 5.394151 5.047604 5.900690 6.690044 5.985248 6.740314 7.735426 3.464083 7.878307 2.519339 8.371813 1.365696 0.000000 5.744236 1.737894 8.542093 10.770237 9.916237 4.931660 4.235497 7.746513 5.375465 4.445932 1.354691 1.374896 6.827728 6.562167 7.744592 8.553036 7.350464 8.430339 9.771483 4.563186 9.575600 3.641465 9.875068 2.250525 2.449248 0.000000 3.267642 5.010726 3.257751 6.060814 5.182868 3.165167 4.125598 3.212150 1.009910 3.097492 4.498138 6.664677 3.064223 2.171802 2.698899 4.263871 4.749330 4.907353 5.095537 2.032773 6.244247 2.477688 7.186717 3.237543 3.342000 5.335717 0.000000 5.909017 3.565415 7.949209 10.604577 10.001134 3.532399 3.508960 7.495420 4.723797 3.403940 1.007707 2.717865 6.474885 5.867978 7.218892 8.557291 7.696484 8.680080 9.746925 3.524597 9.997832 2.738643 10.489807 2.122558 3.269858 2.086625 4.973732 0.000000 7.621104 3.534290 10.410869 12.734832 11.969438 6.240247 5.371613 9.671165 7.179011 5.794695 2.794729 1.009692 8.642851 8.328816 9.619272 10.530106 9.209537 10.379769 11.783509 6.155910 11.524718 5.225142 11.751246 4.057483 4.472066 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8.832169 1.086110 8.546459 7.854460 9.191442 7.083831 9.944798 11.007975 9.783297 5.424617 7.579676 2.929442 2.038512 3.014477 0.000000 5.770482 9.971089 7.757898 5.046447 5.367586 9.897859 12.045179 5.773456 8.334083 11.209971 10.920885 11.833414 6.222294 7.616943 7.086814 4.547696 3.969110 3.444880 4.867369 9.415061 2.108538 10.220184 1.087793 10.105173 9.448489 10.937584 8.224283 11.566452 12.795468 11.619335 6.268619 8.493660 4.013753 3.665037 2.360819 1.867940 0.000000 4.167853 2.596442 5.855412 8.097931 6.801935 4.601315 3.539827 5.360807 3.413951 3.402355 3.301479 4.876132 5.048212 4.684661 5.284083 6.017460 5.623801 6.163096 6.936000 3.509535 7.262883 2.724494 7.849681 2.104304 1.084224 3.532295 2.758545 4.192001 5.546814 5.354869 5.997703 5.293903 6.488243 5.597205 7.887348 7.430569 8.914583 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3084695 0.0951301 0.0817247</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.701484" y3="-1.49886" z3="0.717428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.114139" y3="-2.628777" z3="-1.21762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.150892" y3="2.898109" z3="-0.245044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.447307" y3="1.201526" z3="0.056085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.458973" y3="0.958765" z3="-1.953469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.049552" y3="1.598529" z3="1.958332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-4.450213" y3="2.243008" z3="-1.63594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.367506" y3="0.627575" z3="0.450163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.646563" y3="1.32037" z3="0.2381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-3.440612" y3="2.329006" z3="-0.847869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-4.637996" y3="-0.593411" z3="0.330392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-6.167712" y3="-2.515732" z3="0.741137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.326031" y3="0.110076" z3="1.334335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.525055" y3="1.434857" z3="1.096366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.783907" y3="1.87956" z3="0.304188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.484863" y3="-0.059392" z3="-0.027152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.388648" y3="-2.26023" z3="0.75861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.516241" y3="-1.41881" z3="0.137538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.578375" y3="0.788285" z3="-0.718629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.909301" y3="1.401237" z3="0.745846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.701247" y3="-2.14694" z3="-0.255272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.024642" y3="1.228664" z3="-0.256536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.916116" y3="-3.478926" z3="-0.125115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.578157" y3="-0.146191" z3="-0.433324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.150698" y3="-1.111748" z3="-1.299914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.108495" y3="-1.906257" z3="0.091188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.550516" y3="1.176395" z3="-0.756706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.066284" y3="-0.003747" z3="1.025137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.080166" y3="-2.090058" z3="0.802305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-6.069029" y3="-3.420032" z3="1.175344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.698487" y3="-0.00609" z3="2.35565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.232139" y3="1.98219" z3="1.997798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="2.607898" y3="-2.537066" z3="1.794728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.256936" y3="-3.191374" z3="0.20307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.493982" y3="-1.520995" z3="-0.66132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="4.149039" y3="-4.191242" z3="0.171281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="5.895396" y3="-3.895365" z3="-0.328511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-2.341739" y3="-0.99253" z3="-1.999291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7015,-1.4989,.7174;-4.1141,-2.6288,-1.2176;2.1509,2.8981,-.245;5.4473,1.2015,.0561;4.459,.9588,-1.9535;-2.0496,1.5985,1.9583;-4.4502,2.243,-1.6359;2.3675,.6276,.4502;-.6466,1.3204,.2381;-3.4406,2.329,-.8479;-4.638,-.5934,.3304;-6.1677,-2.5157,.7411;1.326,.1101,1.3343;.5251,1.4349,1.0964;1.7839,1.8796,.3042;3.4849,-.0594,-.0272;2.3886,-2.2602,.7586;3.5162,-1.4188,.1375;4.5784,.7883,-.7186;-1.9093,1.4012,.7458;4.7012,-2.1469,-.2553;-3.0246,1.2287,-.2565;4.9161,-3.4789,-.1251;-3.5782,-.1462,-.4333;-3.1507,-1.1117,-1.2999;-5.1085,-1.9063,.0912;-.5505,1.1764,-.7567;-5.0663,-.0037,1.0251;-7.0802,-2.0901,.8023;-6.069,-3.42,1.1753;1.6985,-.0061,2.3556;.2321,1.9822,1.9978;2.6079,-2.5371,1.7947;2.2569,-3.1914,.2031;5.494,-1.521,-.6613;4.149,-4.1912,.1713;5.8954,-3.8954,-.3285;-2.3417,-.9925,-1.9993;</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">0.3058024 0.0929724 0.0791862</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.795191" y3="-1.592136" z3="0.649648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.307502" y3="-2.634311" z3="-1.120769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.094506" y3="2.842991" z3="-0.258543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.459411" y3="1.29674" z3="0.127715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.488215" y3="0.995318" z3="-1.908305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.13283" y3="1.482472" z3="1.969354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-4.396476" y3="2.217454" z3="-1.732455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.387757" y3="0.587861" z3="0.455744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.666712" y3="1.223341" z3="0.245835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-3.404027" y3="2.261836" z3="-0.890116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-4.769911" y3="-0.516504" z3="0.345855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-6.412769" y3="-2.308399" z3="0.75017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.344344" y3="0.02023" z3="1.306053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.513619" y3="1.325857" z3="1.076565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.763301" y3="1.814062" z3="0.292957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.527506" y3="-0.060528" z3="-0.011064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.509699" y3="-2.29251" z3="0.713843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.616702" y3="-1.41746" z3="0.132337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.601561" y3="0.839722" z3="-0.670439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.938453" y3="1.306792" z3="0.760167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.857258" y3="-2.084715" z3="-0.249533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.036127" y3="1.159197" z3="-0.258833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="5.160224" y3="-3.394606" z3="-0.146324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.660097" y3="-0.180364" z3="-0.402853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.253528" y3="-1.188589" z3="-1.227045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.2950" y3="-1.805689" z3="0.133135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.568575" y3="1.089322" z3="-0.750189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.191231" y3="0.123691" z3="1.001604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.316998" y3="-1.864941" z3="0.670196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-6.377491" y3="-3.161097" z3="1.288921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.696364" y3="-0.106728" z3="2.334028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.235645" y3="1.859866" z3="1.98457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="2.728534" y3="-2.583023" z3="1.746759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.430824" y3="-3.216049" z3="0.135988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.629157" y3="-1.419436" z3="-0.631401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="4.461223" y3="-4.146002" z3="0.205111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="6.14409" y3="-3.754362" z3="-0.430015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-2.422692" y3="-1.154927" z3="-1.91536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7952,-1.5921,.6496;-4.3075,-2.6343,-1.1208;2.0945,2.843,-.2585;5.4594,1.2967,.1277;4.4882,.9953,-1.9083;-2.1328,1.4825,1.9694;-4.3965,2.2175,-1.7325;2.3878,.5879,.4557;-.6667,1.2233,.2458;-3.404,2.2618,-.8901;-4.7699,-.5165,.3459;-6.4128,-2.3084,.7502;1.3443,.0202,1.3061;.5136,1.3259,1.0766;1.7633,1.8141,.293;3.5275,-.0605,-.0111;2.5097,-2.2925,.7138;3.6167,-1.4175,.1323;4.6016,.8397,-.6704;-1.9385,1.3068,.7602;4.8573,-2.0847,-.2495;-3.0361,1.1592,-.2588;5.1602,-3.3946,-.1463;-3.6601,-.1804,-.4029;-3.2535,-1.1886,-1.227;-5.295,-1.8057,.1331;-.5686,1.0893,-.7502;-5.1912,.1237,1.0016;-7.317,-1.8649,.6702;-6.3775,-3.1611,1.2889;1.6964,-.1067,2.334;.2356,1.8599,1.9846;2.7285,-2.583,1.7468;2.4308,-3.216,.136;5.6292,-1.4194,-.6314;4.4612,-4.146,.2051;6.1441,-3.7544,-.43;-2.4227,-1.1549,-1.9154;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.425966 2.147661 9.196230 1.084760 9.058242 8.385389 10.033251 7.322573 10.584637 12.006083 10.937203 5.337834 7.555954 2.796747 2.234303 3.081880 0.000000 5.869549 10.534108 7.742971 5.127717 5.242778 10.084086 12.184518 5.809432 8.462937 11.294816 11.410570 12.694816 6.348151 7.731791 7.121892 4.546035 4.080958 3.487841 4.852092 9.610375 2.115710 10.413873 1.085310 10.435337 9.774132 11.617540 8.283939 12.065584 13.637495 12.652932 6.381804 8.500558 4.216207 3.794533 2.399498 1.840871 0.000000 4.138260 2.524373 6.255675 8.503668 7.237696 4.704349 3.911807 5.639137 3.662020 3.699786 3.321161 4.935206 5.094022 4.871121 5.586958 6.342626 5.703971 6.382497 7.407333 3.667832 7.525766 2.911280 8.102238 2.183717 1.079444 3.587474 3.135606 4.219994 5.580631 5.471066 6.010211 5.600463 6.479637 5.657992 8.157867 7.799437 9.074859 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3170751 0.0892167 0.0768708</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.982912" y3="-1.72146" z3="0.448448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.725156" y3="-2.709728" z3="-0.82171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.034333" y3="2.791034" z3="-0.175003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.447593" y3="1.50585" z3="0.373658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.609028" y3="1.21356" z3="-1.719798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.161586" y3="1.220108" z3="1.917596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-4.223723" y3="1.981162" z3="-1.946896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.454226" y3="0.545962" z3="0.506269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.660204" y3="1.038779" z3="0.212213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-3.247317" y3="2.028744" z3="-1.081791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-4.986079" y3="-0.385742" z3="0.349559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-6.880986" y3="-1.864747" z3="0.818882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.393744" y3="-0.137572" z3="1.246028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.505282" y3="1.133605" z3="1.047987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.757053" y3="1.72944" z3="0.342188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.646881" y3="-0.012071" z3="0.063346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.728418" y3="-2.33066" z3="0.565381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.810941" y3="-1.366177" z3="0.119934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.692553" y3="0.989291" z3="-0.490324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.941707" y3="1.093245" z3="0.709028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.10855" y3="-1.934504" z3="-0.255163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.018966" y3="0.963303" z3="-0.329953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="5.480101" y3="-3.22518" z3="-0.250018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.801867" y3="-0.295746" z3="-0.351672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.482833" y3="-1.437278" z3="-1.019969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.657525" y3="-1.618462" z3="0.26908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.547807" y3="0.93721" z3="-0.785801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.361817" y3="0.384026" z3="0.882211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.725887" y3="-1.425042" z3="0.475178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-7.005629" y3="-2.562512" z3="1.538804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.6777" y3="-0.320996" z3="2.286872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.209061" y3="1.610035" z3="1.981365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="2.905966" y3="-2.68356" z3="1.587655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.742695" y3="-3.213789" z3="-0.079769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.859531" y3="-1.204367" z3="-0.549351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="4.826027" y3="-4.031283" z3="0.06398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="6.476565" y3="-3.513126" z3="-0.570852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-2.625358" y3="-1.606971" z3="-1.654284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9829,-1.7215,.4484;-4.7252,-2.7097,-.8217;2.0343,2.791,-.175;5.4476,1.5058,.3737;4.609,1.2136,-1.7198;-2.1616,1.2201,1.9176;-4.2237,1.9812,-1.9469;2.4542,.546,.5063;-.6602,1.0388,.2122;-3.2473,2.0287,-1.0818;-4.9861,-.3857,.3496;-6.881,-1.8647,.8189;1.3937,-.1376,1.246;.5053,1.1336,1.048;1.7571,1.7294,.3422;3.6469,-.0121,.0633;2.7284,-2.3307,.5654;3.8109,-1.3662,.1199;4.6926,.9893,-.4903;-1.9417,1.0932,.709;5.1086,-1.9345,-.2552;-3.019,.9633,-.33;5.4801,-3.2252,-.25;-3.8019,-.2957,-.3517;-3.4828,-1.4373,-1.02;-5.6575,-1.6185,.2691;-.5478,.9372,-.7858;-5.3618,.384,.8822;-7.7259,-1.425,.4752;-7.0056,-2.5625,1.5388;1.6777,-.321,2.2869;.2091,1.61,1.9814;2.906,-2.6836,1.5877;2.7427,-3.2138,-.0798;5.8595,-1.2044,-.5494;4.826,-4.0313,.064;6.4766,-3.5131,-.5709;-2.6254,-1.607,-1.6543;</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">0.3441298 0.0828717 0.0727379</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.392773" y3="-1.96318" z3="0.061897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-5.612987" y3="-2.642472" z3="-0.171403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.841317" y3="2.607872" z3="-0.023861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.292482" y3="1.838194" z3="0.846923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.713246" y3="1.593318" z3="-1.332789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.204025" y3="0.586187" z3="1.844698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.941257" y3="1.29286" z3="-2.272541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.537125" y3="0.418301" z3="0.607356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.666982" y3="0.576575" z3="0.157422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.967927" y3="1.346455" z3="-1.396195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.305512" y3="-0.097378" z3="0.311266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.557468" y3="-0.815755" z3="0.800325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.505145" y3="-0.493222" z3="1.111853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.482083" y3="0.679618" z3="0.979608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.69409" y3="1.494566" z3="0.431823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.815389" y3="0.062523" z3="0.213276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.184999" y3="-2.371614" z3="0.274937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.159619" y3="-1.248898" z3="0.100064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.748173" y3="1.255934" z3="-0.127455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.957487" y3="0.556912" z3="0.639886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.553132" y3="-1.584294" z3="-0.257449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a22" x3="-3.011269" y3="0.453391" z3="-0.41686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.088124" y3="-2.789699" z3="-0.445757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.102811" y3="-0.52208" z3="-0.206983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.055939" y3="-1.840837" z3="-0.504814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.275664" y3="-1.092566" z3="0.495669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.54602" y3="0.539581" z3="-0.843384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.498777" y3="0.86602" z3="0.539168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-8.255898" y3="-0.630434" z3="0.083805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-7.930029" y3="-0.98772" z3="1.725848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.682557" y3="-0.808091" z3="2.145618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.168361" y3="1.031994" z3="1.96046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.317019" y3="-2.856017" z3="1.251194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.388108" y3="-3.136578" z3="-0.484618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.222858" y3="-0.735915" z3="-0.376515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.562888" y3="-3.706745" z3="-0.203235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.094401" y3="-2.895686" z3="-0.841536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.259129" y3="-2.416737" z3="-0.954392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3928,-1.9632,.0619;-5.613,-2.6425,-.1714;1.8413,2.6079,-.0239;5.2925,1.8382,.8469;4.7132,1.5933,-1.3328;-2.204,.5862,1.8447;-3.9413,1.2929,-2.2725;2.5371,.4183,.6074;-.667,.5766,.1574;-2.9679,1.3465,-1.3962;-5.3055,-.0974,.3113;-7.5575,-.8158,.8003;1.5051,-.4932,1.1119;.4821,.6796,.9796;1.6941,1.4946,.4318;3.8154,.0625,.2133;3.185,-2.3716,.2749;4.1596,-1.2489,.1001;4.7482,1.2559,-.1275;-1.9575,.5569,.6399;5.5531,-1.5843,-.2574;-3.0113,.4534,-.4169;6.0881,-2.7897,-.4458;-4.1028,-.5221,-.207;-4.0559,-1.8408,-.5048;-6.2757,-1.0926,.4957;-.546,.5396,-.8434;-5.4988,.866,.5392;-8.2559,-.6304,.0838;-7.93,-.9877,1.7258;1.6826,-.8081,2.1456;.1684,1.032,1.9605;3.317,-2.856,1.2512;3.3881,-3.1366,-.4846;6.2229,-.7359,-.3765;5.5629,-3.7067,-.2032;7.0944,-2.8957,-.8415;-3.2591,-2.4167,-.9544;</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">0.4114169 0.0726513 0.0663137</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.574567" y3="-2.055407" z3="-0.077544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.022327" y3="-2.504869" z3="0.126337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.695882" y3="2.520128" z3="0.073106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.300779" y3="1.867899" z3="1.003383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.834056" y3="1.679464" z3="-1.207382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.207735" y3="0.219401" z3="1.841566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.81278" y3="0.93223" z3="-2.374361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.541642" y3="0.363272" z3="0.63956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.678822" y3="0.319447" z3="0.14643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.848449" y3="0.92568" z3="-1.492265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.390968" y3="0.017561" z3="0.270006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.740569" y3="-0.31915" z3="0.718459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.565443" y3="-0.64719" z3="1.062368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.464776" y3="0.458558" z3="0.969051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.62206" y3="1.380801" z3="0.479567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.849914" y3="0.118876" z3="0.254904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.383191" y3="-2.359134" z3="0.163328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.281635" y3="-1.159977" z3="0.076115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.704818" y3="1.39064" z3="0.004989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.967018" y3="0.232699" z3="0.633509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.30064" y3="-2.548738" z3="-0.521927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.239683" y3="-0.621619" z3="-0.129248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.490717" y3="-0.805348" z3="0.55734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.565162" y3="0.327343" z3="-0.856283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.463637" y3="1.020583" z3="0.345784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-8.394999" y3="-0.242833" z3="-0.057678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.169068" y3="-0.26793" z3="1.633841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.743075" y3="-1.01087" z3="2.079555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.128466" y3="0.741681" z3="1.966617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.519024" y3="-2.890158" z3="1.114538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.654479" y3="-3.066419" z3="-0.630018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.308919" y3="-0.488778" z3="-0.332406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.819445" y3="-3.506854" z3="-0.35356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.321443" y3="-2.576696" z3="-0.891939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.639314" y3="-2.694142" z3="-0.575718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5746,-2.0554,-.0775;-6.0223,-2.5049,.1263;1.6959,2.5201,.0731;5.3008,1.8679,1.0034;4.8341,1.6795,-1.2074;-2.2077,.2194,1.8416;-3.8128,.9322,-2.3744;2.5416,.3633,.6396;-.6788,.3194,.1464;-2.8484,.9257,-1.4923;-5.391,.0176,.27;-7.7406,-.3191,.7185;1.5654,-.6472,1.0624;.4648,.4586,.9691;1.6221,1.3808,.4796;3.8499,.1189,.2549;3.3832,-2.3591,.1633;4.2816,-1.16,.0761;4.7048,1.3906,.005;-1.967,.2327,.6335;5.6953,-1.3851,-.2731;-3.0192,.1639,-.4187;6.3006,-2.5487,-.5219;-4.2397,-.6216,-.1292;-4.3644,-1.9645,-.245;-6.4907,-.8053,.5573;-.5652,.3273,-.8563;-5.4636,1.0206,.3458;-8.395,-.2428,-.0577;-8.1691,-.2679,1.6338;1.7431,-1.0109,2.0796;.1285,.7417,1.9666;3.519,-2.8902,1.1145;3.6545,-3.0664,-.63;6.3089,-.4888,-.3324;5.8194,-3.5069,-.3536;7.3214,-2.5767,-.8919;-3.6393,-2.6941,-.5757;</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">0.4453275 0.0688537 0.0639600</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.727852" y3="-2.128494" z3="-0.184543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.351629" y3="-2.299726" z3="0.44191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.560268" y3="2.432513" z3="0.192536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.138186" y3="1.982465" z3="1.165785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.761642" y3="1.935726" z3="-1.073438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.171509" y3="-0.155157" z3="1.860094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.624664" y3="0.55481" z3="-2.473292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.548495" y3="0.312153" z3="0.665717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.667765" y3="0.066225" z3="0.142654">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.72235" y3="0.450208" z3="-1.557754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.410276" y3="0.111562" z3="0.219074">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.547871" y3="-2.349033" z3="0.060061">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.921212" y3="-3.347226" z3="-0.57651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.46437" y3="-2.380896" z3="-0.868131">
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                           </atom>
                           <atom elementType="H" id="a38" x3="-3.973343" y3="-2.851309" z3="-0.146277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7279,-2.1285,-.1845;-6.3516,-2.2997,.4419;1.5603,2.4325,.1925;5.1382,1.9825,1.1658;4.7616,1.9357,-1.0734;-2.1715,-.1552,1.8601;-3.6247,.5548,-2.4733;2.5485,.3122,.6657;-.6678,.0662,.1427;-2.7224,.4502,-1.5578;-5.4103,.1116,.2191;-7.8319,.1313,.581;1.6411,-.7763,1.0383;.4625,.2589,.993;1.55,1.2706,.5404;3.8785,.1862,.2662;3.5479,-2.349,.0601;4.3741,-1.065,.0246;4.6683,1.5107,.1043;-1.9507,-.0968,.6396;5.777,-1.2167,-.3236;-3.0012,-.1238,-.3905;6.4119,-2.3765,-.6059;-4.3267,-.6955,-.0396;-4.6332,-2.0198,.0434;-6.6144,-.5133,.6028;-.5735,.1298,-.8622;-5.3655,1.1145,.1264;-8.4314,.1205,-.2389;-8.3248,.3115,1.4426;1.8595,-1.1714,2.0336;.0883,.463,2.0025;3.6973,-2.9193,.9843;3.8496,-3.0059,-.7607;6.3417,-.286,-.346;5.9212,-3.3472,-.5765;7.4644,-2.3809,-.8681;-3.9733,-2.8513,-.1463;</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">0.4611351 0.0668601 0.0627759</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.81963" y3="-2.17392" z3="-0.322473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.620528" y3="-1.891895" z3="0.898893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.421689" y3="2.307551" z3="0.435083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.955902" y3="1.971445" z3="1.407921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.678232" y3="2.106248" z3="-0.842739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.146988" y3="-0.520522" z3="1.932859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.586449" y3="-0.196199" z3="-2.449714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.52322" y3="0.214572" z3="0.737878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.674927" y3="-0.172406" z3="0.212274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.665586" y3="-0.212275" z3="-1.559976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.370854" y3="0.235024" z3="0.096297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.76555" y3="0.607846" z3="0.199387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.681494" y3="-0.947846" z3="1.021639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.446459" y3="0.020522" z3="1.064527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.472497" y3="1.123012" z3="0.690478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.848379" y3="0.198216" z3="0.303296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.654904" y3="-2.313575" z3="-0.128578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.412593" y3="-0.990129" z3="-0.065564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a20" x3="-1.95151" y3="-0.380006" z3="0.713609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.399497" y3="-0.738317" z3="0.129058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.876637" y3="-1.944556" z3="0.542437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.64892" y3="-0.106285" z3="0.579424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.610389" y3="-0.030641" z3="-0.787794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-8.318753" y3="0.314498" z3="-0.601437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.318902" y3="1.04464" z3="0.920965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.936614" y3="-1.421359" z3="1.973137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.072167" y3="0.121571" z3="2.089068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.857813" y3="-2.948225" z3="0.741076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.973253" y3="-2.873236" z3="-1.010889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.323018" y3="-0.05199" z3="-0.387866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="6.145733" y3="-3.09634" z3="-0.863196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.606632" y3="-1.988137" z3="-1.040606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.319481" y3="-2.865593" z3="0.619663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8196,-2.1739,-.3225;-6.6205,-1.8919,.8989;1.4217,2.3076,.4351;4.9559,1.9714,1.4079;4.6782,2.1062,-.8427;-2.147,-.5205,1.9329;-3.5864,-.1962,-2.4497;2.5232,.2146,.7379;-.6749,-.1724,.2123;-2.6656,-.2123,-1.56;-5.3709,.235,.0963;-7.7656,.6078,.1994;1.6815,-.9478,1.0216;.4465,.0205,1.0645;1.4725,1.123,.6905;3.8484,.1982,.3033;3.6549,-2.3136,-.1286;4.4126,-.9901,-.0656;4.5697,1.5676,.2847;-1.9515,-.38,.7136;5.824,-1.0179,-.4332;-3.0061,-.4494,-.2942;6.5537,-2.0923,-.8001;-4.3995,-.7383,.1291;-4.8766,-1.9446,.5424;-6.6489,-.1063,.5794;-.6104,-.0306,-.7878;-5.2018,1.1548,-.2821;-8.3188,.3145,-.6014;-8.3189,1.0446,.921;1.9366,-1.4214,1.9731;.0722,.1216,2.0891;3.8578,-2.9482,.7411;3.9733,-2.8732,-1.0109;6.323,-.052,-.3879;6.1457,-3.0963,-.8632;7.6066,-1.9881,-1.0406;-4.3195,-2.8656,.6197;</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">0.4793839 0.0657489 0.0624884</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.80724" y3="-2.189223" z3="-0.317184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.694278" y3="-1.654757" z3="1.058236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.384624" y3="2.25245" z3="0.597607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.832372" y3="1.934142" z3="1.512669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.709049" y3="2.136125" z3="-0.74281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.118283" y3="-0.565242" z3="2.047665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.567885" y3="-0.413414" z3="-2.332033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.519083" y3="0.167701" z3="0.798091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.658151" y3="-0.261309" z3="0.321239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.641716" y3="-0.377551" z3="-1.455609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.331989" y3="0.296776" z3="0.041709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.687033" y3="0.697535" z3="-0.138809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.705489" y3="-1.012701" z3="1.074532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.455461" y3="-0.068928" z3="1.179628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.455283" y3="1.061412" z3="0.816636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.822915" y3="0.188402" z3="0.303117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.652836" y3="-2.297651" z3="-0.212979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.391919" y3="-0.969018" z3="-0.143685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.537049" y3="1.557416" z3="0.354064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.934172" y3="-0.473285" z3="0.821656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.791292" y3="-0.953123" z3="-0.56801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.995629" y3="-0.517095" z3="-0.17491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.547897" y3="-1.989583" z3="-0.969423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.407656" y3="-0.705227" z3="0.23837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.948833" y3="-1.82641" z3="0.784361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.637422" y3="0.080071" z3="0.523193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.614413" y3="-0.095984" z3="-0.678193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.119113" y3="1.135966" z3="-0.476597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-8.117839" y3="0.18989" z3="-0.908397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.38791" y3="1.095632" z3="0.469222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.000513" y3="-1.519068" z3="1.997653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.081871" y3="-0.011722" z3="2.206022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.912915" y3="-2.945124" z3="0.630581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.940877" y3="-2.821835" z3="-1.126561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.26635" y3="0.024424" z3="-0.538534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="6.172668" y3="-3.002783" z3="-1.054605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.591962" y3="-1.841135" z3="-1.226115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.422634" y3="-2.741394" z3="1.011515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8072,-2.1892,-.3172;-6.6943,-1.6548,1.0582;1.3846,2.2525,.5976;4.8324,1.9341,1.5127;4.709,2.1361,-.7428;-2.1183,-.5652,2.0477;-3.5679,-.4134,-2.332;2.5191,.1677,.7981;-.6582,-.2613,.3212;-2.6417,-.3776,-1.4556;-5.332,.2968,.0417;-7.687,.6975,-.1388;1.7055,-1.0127,1.0745;.4555,-.0689,1.1796;1.4553,1.0614,.8166;3.8229,.1884,.3031;3.6528,-2.2977,-.213;4.3919,-.969,-.1437;4.537,1.5574,.3541;-1.9342,-.4733,.8217;5.7913,-.9531,-.568;-2.9956,-.5171,-.1749;6.5479,-1.9896,-.9694;-4.4077,-.7052,.2384;-4.9488,-1.8264,.7844;-6.6374,.0801,.5232;-.6144,-.096,-.6782;-5.1191,1.136,-.4766;-8.1178,.1899,-.9084;-8.3879,1.0956,.4692;2.0005,-1.5191,1.9977;.0819,-.0117,2.206;3.9129,-2.9451,.6306;3.9409,-2.8218,-1.1266;6.2664,.0244,-.5385;6.1727,-3.0028,-1.0546;7.592,-1.8411,-1.2261;-4.4226,-2.7414,1.0115;</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">0.4827859 0.0658933 0.0629100</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.740808" y3="-2.136146" z3="-0.325972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.676062" y3="-1.533955" z3="1.190364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.453365" y3="2.268865" z3="0.735641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.783346" y3="1.850426" z3="1.655809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.910977" y3="2.098451" z3="-0.591487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.092711" y3="-0.52116" z3="2.164537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.512491" y3="-0.323255" z3="-2.24605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.544691" y3="0.157223" z3="0.861942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.641784" y3="-0.188715" z3="0.434179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.613061" y3="-0.270284" z3="-1.338201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.341596" y3="0.311949" z3="-0.021217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.659285" y3="0.515451" z3="-0.475149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.710366" y3="-1.012581" z3="1.114333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.484514" y3="-0.047256" z3="1.285762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.501793" y3="1.071794" z3="0.928004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.831028" y3="0.171609" z3="0.324525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.586327" y3="-2.278419" z3="-0.297508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.35339" y3="-0.972678" z3="-0.203733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.591231" y3="1.509635" z3="0.465392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.922596" y3="-0.358583" z3="0.943422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.731518" y3="-0.972474" z3="-0.692428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.980789" y3="-0.422855" z3="-0.05704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.443556" y3="-2.015711" z3="-1.142209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.394754" y3="-0.628364" z3="0.33263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.922597" y3="-1.68724" z3="0.996645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.662854" y3="0.125189" z3="0.431579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.605781" y3="-0.011875" z3="-0.564635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.137874" y3="1.060994" z3="-0.665491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.902663" y3="-0.213033" z3="-1.147818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.506401" y3="0.771638" z3="0.016654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.014499" y3="-1.565857" z3="2.007475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.120629" y3="-0.013318" z3="2.314716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.868313" y3="-2.958894" z3="0.512564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.832319" y3="-2.774933" z3="-1.240023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.221972" y3="-0.002656" z3="-0.684762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="6.042103" y3="-3.020397" z3="-1.221859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.474612" y3="-1.882798" z3="-1.453912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.373346" y3="-2.535408" z3="1.37663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7408,-2.1361,-.326;-6.6761,-1.534,1.1904;1.4534,2.2689,.7356;4.7833,1.8504,1.6558;4.911,2.0985,-.5915;-2.0927,-.5212,2.1645;-3.5125,-.3233,-2.246;2.5447,.1572,.8619;-.6418,-.1887,.4342;-2.6131,-.2703,-1.3382;-5.3416,.3119,-.0212;-7.6593,.5155,-.4751;1.7104,-1.0126,1.1143;.4845,-.0473,1.2858;1.5018,1.0718,.928;3.831,.1716,.3245;3.5863,-2.2784,-.2975;4.3534,-.9727,-.2037;4.5912,1.5096,.4654;-1.9226,-.3586,.9434;5.7315,-.9725,-.6924;-2.9808,-.4229,-.057;6.4436,-2.0157,-1.1422;-4.3948,-.6284,.3326;-4.9226,-1.6872,.9966;-6.6629,.1252,.4316;-.6058,-.0119,-.5646;-5.1379,1.061,-.6655;-7.9027,-.213,-1.1478;-8.5064,.7716,.0167;2.0145,-1.5659,2.0075;.1206,-.0133,2.3147;3.8683,-2.9589,.5126;3.8323,-2.7749,-1.24;6.222,-.0027,-.6848;6.0421,-3.0204,-1.2219;7.4746,-1.8828,-1.4539;-4.3733,-2.5354,1.3766;</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">0.4823354 0.0659894 0.0633874</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.797614" y3="-2.187492" z3="-0.354941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.729455" y3="-1.243964" z3="1.388668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.385271" y3="2.185172" z3="0.752647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.626514" y3="1.888895" z3="1.732412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.972599" y3="2.104578" z3="-0.496357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.106615" y3="-0.642502" z3="2.213661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.517013" y3="-0.236185" z3="-2.206846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.543319" y3="0.108676" z3="0.878815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.650558" y3="-0.318528" z3="0.469865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.622574" y3="-0.312548" z3="-1.28263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.321666" y3="0.324289" z3="-0.101681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.620991" y3="0.517884" z3="-0.665336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.740614" y3="-1.090663" z3="1.105053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.49116" y3="-0.162379" z3="1.299932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.475801" y3="0.990967" z3="0.947142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.824302" y3="0.172472" z3="0.33551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.644909" y3="-2.267093" z3="-0.346048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.369384" y3="-0.943603" z3="-0.22885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.544436" y3="1.530848" z3="0.532227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.925955" y3="-0.501413" z3="0.992907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.737125" y3="-0.901673" z3="-0.744118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.997937" y3="-0.491346" z3="-0.005554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.448034" y3="-1.934289" z3="-1.217753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.415194" y3="-0.592746" z3="0.399111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.98867" y3="-1.5130" z3="1.213163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.656317" y3="0.264505" z3="0.343988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.615609" y3="-0.144251" z3="-0.5285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.084482" y3="0.930656" z3="-0.872005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.840332" y3="-0.325303" z3="-1.20698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.499823" y3="0.813492" z3="-0.246809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.055524" y3="-1.653611" z3="1.988475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.142247" y3="-0.145572" z3="2.333379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.954829" y3="-2.959698" z3="0.445297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.901035" y3="-2.74179" z3="-1.299408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.1964" y3="0.083309" z3="-0.74568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="6.069675" y3="-2.95331" z3="-1.247651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.453359" y3="-1.782481" z3="-1.597479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.486246" y3="-2.305923" z3="1.74569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7976,-2.1875,-.3549;-6.7295,-1.244,1.3887;1.3853,2.1852,.7526;4.6265,1.8889,1.7324;4.9726,2.1046,-.4964;-2.1066,-.6425,2.2137;-3.517,-.2362,-2.2068;2.5433,.1087,.8788;-.6506,-.3185,.4699;-2.6226,-.3125,-1.2826;-5.3217,.3243,-.1017;-7.621,.5179,-.6653;1.7406,-1.0907,1.1051;.4912,-.1624,1.2999;1.4758,.991,.9471;3.8243,.1725,.3355;3.6449,-2.2671,-.346;4.3694,-.9436,-.2288;4.5444,1.5308,.5322;-1.926,-.5014,.9929;5.7371,-.9017,-.7441;-2.9979,-.4913,-.0056;6.448,-1.9343,-1.2178;-4.4152,-.5927,.3991;-4.9887,-1.513,1.2132;-6.6563,.2645,.344;-.6156,-.1443,-.5285;-5.0845,.9307,-.872;-7.8403,-.3253,-1.207;-8.4998,.8135,-.2468;2.0555,-1.6536,1.9885;.1422,-.1456,2.3334;3.9548,-2.9597,.4453;3.901,-2.7418,-1.2994;6.1964,.0833,-.7457;6.0697,-2.9533,-1.2477;7.4534,-1.7825,-1.5975;-4.4862,-2.3059,1.7457;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.920044 2.547953 11.699788 1.355884 0.000000 8.830047 1.836351 8.277867 11.483407 11.803548 5.001812 4.075864 9.216486 6.035305 4.387477 1.408364 1.418990 8.539563 7.223745 8.186750 10.481026 10.630163 11.106473 11.273682 4.835706 12.495653 3.751964 13.379003 2.400114 2.587670 0.000000 3.166797 6.501079 3.327321 6.060137 6.023814 3.160823 3.353124 3.467468 1.014065 2.150569 4.748544 7.037935 3.019267 2.137389 2.800042 4.534273 4.763587 5.057559 5.527853 2.039425 6.401360 2.463622 7.319451 3.936808 4.902095 6.117063 0.000000 7.573206 3.541971 6.787562 10.099735 10.132329 4.567697 2.366490 7.869204 4.797995 2.788397 1.008631 2.578172 7.387585 6.082748 6.808101 9.022159 9.311524 9.659299 9.749264 3.937641 10.976382 2.669550 11.888077 2.093905 3.213808 2.095963 4.609148 0.000000 9.853107 2.969070 9.759835 12.998652 13.060648 6.684079 4.438329 10.599957 7.382731 5.218322 2.826188 1.025892 9.885636 8.702007 9.652106 11.776703 11.680005 12.264428 12.643284 6.312716 13.597566 4.991973 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4789391 0.0656698 0.0634471</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.757092" y3="-2.141351" z3="-0.435035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.687338" y3="-0.980275" z3="1.604254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.45443" y3="2.168706" z3="0.897347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.576127" y3="1.792626" z3="1.889215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.204352" y3="2.017187" z3="-0.281062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.119127" y3="-0.621009" z3="2.251951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.507428" y3="0.347791" z3="-2.081496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.57362" y3="0.064661" z3="0.924956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.645436" y3="-0.257269" z3="0.522831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.61749" y3="0.069039" z3="-1.183948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.374299" y3="0.264668" z3="-0.252831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.671973" y3="0.075306" z3="-0.912131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.741406" y3="-1.126978" z3="1.085878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.518838" y3="-0.18174" z3="1.343967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.528787" y3="0.966705" z3="1.042916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.852639" y3="0.136561" z3="0.370155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.599203" y3="-2.257804" z3="-0.459786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.356256" y3="-0.956111" z3="-0.275753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.607881" y3="1.461914" z3="0.675605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.920458" y3="-0.425202" z3="1.044618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.718635" y3="-0.928994" z3="-0.808844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.003017" y3="-0.291258" z3="0.046255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.378029" y3="-1.976184" z3="-1.336362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.408031" y3="-0.429576" z3="0.458668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.931823" y3="-1.174089" z3="1.470228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.712955" y3="0.180431" z3="0.162087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.595665" y3="-0.04675" z3="-0.46628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.154643" y3="0.611142" z3="-1.175944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.71075" y3="-0.88142" z3="-1.294103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.619719" y3="0.273577" z3="-0.583114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.045753" y3="-1.743756" z3="1.935844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.183928" y3="-0.212975" z3="2.382528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.901551" y3="-3.009698" z3="0.280642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.828693" y3="-2.686878" z3="-1.440849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.194363" y3="0.046658" z3="-0.766934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.970082" y3="-2.985136" z3="-1.368186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.373722" y3="-1.8511" z3="-1.750201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.390526" y3="-1.747038" z3="2.206225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7571,-2.1414,-.435;-6.6873,-.9803,1.6043;1.4544,2.1687,.8973;4.5761,1.7926,1.8892;5.2044,2.0172,-.2811;-2.1191,-.621,2.252;-3.5074,.3478,-2.0815;2.5736,.0647,.925;-.6454,-.2573,.5228;-2.6175,.069,-1.1839;-5.3743,.2647,-.2528;-7.672,.0753,-.9121;1.7414,-1.127,1.0859;.5188,-.1817,1.344;1.5288,.9667,1.0429;3.8526,.1366,.3702;3.5992,-2.2578,-.4598;4.3563,-.9561,-.2758;4.6079,1.4619,.6756;-1.9205,-.4252,1.0446;5.7186,-.929,-.8088;-3.003,-.2913,.0463;6.378,-1.9762,-1.3364;-4.408,-.4296,.4587;-4.9318,-1.1741,1.4702;-6.713,.1804,.1621;-.5957,-.0467,-.4663;-5.1546,.6111,-1.1759;-7.7107,-.8814,-1.2941;-8.6197,.2736,-.5831;2.0458,-1.7438,1.9358;.1839,-.213,2.3825;3.9016,-3.0097,.2806;3.8287,-2.6869,-1.4408;6.1944,.0467,-.7669;5.9701,-2.9851,-1.3682;7.3737,-1.8511,-1.7502;-4.3905,-1.747,2.2062;</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">0.4775505 0.0652840 0.0634699</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.708976" y3="-2.052893" z3="-0.548251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.653172" y3="-0.851891" z3="1.705828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.513291" y3="2.172517" z3="0.994272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.592673" y3="1.66795" z3="2.030233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.323235" y3="1.951299" z3="-0.099149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.119166" y3="-0.551699" z3="2.230717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.432811" y3="0.512022" z3="-2.133992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.579984" y3="0.0381" z3="0.949388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.65487" y3="-0.166496" z3="0.512137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.604253" y3="0.237726" z3="-1.17544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.422319" y3="0.207406" z3="-0.325553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.691243" y3="-0.252545" z3="-0.949167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.707502" y3="-1.133032" z3="1.031219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.51429" y3="-0.165001" z3="1.331191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.558079" y3="0.964566" z3="1.089541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.874102" y3="0.099288" z3="0.418845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.545294" y3="-2.234734" z3="-0.558052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.349068" y3="-0.972195" z3="-0.284014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.665836" y3="1.381714" z3="0.809946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.926853" y3="-0.317797" z3="1.030899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.721564" y3="-0.965969" z3="-0.794289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.017245" y3="-0.122706" z3="0.042654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.347449" y3="-2.005445" z3="-1.382118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.410405" y3="-0.295626" z3="0.475436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.883853" y3="-0.905707" z3="1.603347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.748018" y3="0.062172" z3="0.094787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.59842" y3="0.083256" z3="-0.466908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.178446" y3="0.396604" z3="-1.295288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.641258" y3="-1.235902" z3="-1.249961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.654446" y3="-0.07909" z3="-0.661102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.981888" y3="-1.805305" z3="1.848169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.186059" y3="-0.238787" z3="2.371647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.807821" y3="-3.042575" z3="0.13679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.773158" y3="-2.610232" z3="-1.559704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.230942" y3="-0.015025" z3="-0.669686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.899422" y3="-2.990652" z3="-1.490419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.358188" y3="-1.899463" z3="-1.763994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.307331" y3="-1.299472" z3="2.423352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.709,-2.0529,-.5483;-6.6532,-.8519,1.7058;1.5133,2.1725,.9943;4.5927,1.668,2.0302;5.3232,1.9513,-.0991;-2.1192,-.5517,2.2307;-3.4328,.512,-2.134;2.58,.0381,.9494;-.6549,-.1665,.5121;-2.6043,.2377,-1.1754;-5.4223,.2074,-.3256;-7.6912,-.2525,-.9492;1.7075,-1.133,1.0312;.5143,-.165,1.3312;1.5581,.9646,1.0895;3.8741,.0993,.4188;3.5453,-2.2347,-.5581;4.3491,-.9722,-.284;4.6658,1.3817,.8099;-1.9269,-.3178,1.0309;5.7216,-.966,-.7943;-3.0172,-.1227,.0427;6.3474,-2.0054,-1.3821;-4.4104,-.2956,.4754;-4.8839,-.9057,1.6033;-6.748,.0622,.0948;-.5984,.0833,-.4669;-5.1784,.3966,-1.2953;-7.6413,-1.2359,-1.25;-8.6544,-.0791,-.6611;1.9819,-1.8053,1.8482;.1861,-.2388,2.3716;3.8078,-3.0426,.1368;3.7732,-2.6102,-1.5597;6.2309,-.015,-.6697;5.8994,-2.9907,-1.4904;7.3582,-1.8995,-1.764;-4.3073,-1.2995,2.4234;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.743500 0.000000 4.502416 8.737532 0.000000 5.367398 11.529261 3.287916 0.000000 5.412773 12.431819 3.969909 2.268981 0.000000 4.962954 4.574148 4.705836 7.072186 8.190398 0.000000 5.960816 5.193765 6.083354 9.115115 9.103870 4.680582 0.000000 2.715479 9.306742 2.386542 2.806341 3.505023 4.906290 6.773886 0.000000 3.204791 6.154208 3.225579 5.762509 6.371536 2.290428 3.896067 3.270677 0.000000 4.923845 5.087506 5.040361 8.007348 8.181675 3.529930 1.296367 5.606341 2.609867 0.000000 7.484244 2.600695 7.328458 10.391486 10.888497 4.245183 2.705806 8.104999 4.854905 2.943590 0.000000 9.579462 2.913041 9.715005 12.785136 13.227097 6.422554 4.485824 10.449263 7.187027 5.115568 2.397595 0.000000 1.827805 8.392556 3.311455 4.143397 4.885116 4.052176 6.256802 1.462693 2.604695 5.033841 7.380512 9.645392 0.000000 2.919539 7.210040 2.564275 4.525657 5.445232 2.809586 5.295796 2.110477 1.427511 4.021281 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12.625280 5.546044 4.023662 3.025283 8.414234 9.369197 3.730696 6.557807 8.421009 11.215287 13.432660 4.412833 5.681102 4.960887 2.453485 2.530163 1.464298 3.033108 7.889850 0.000000 5.139256 4.064212 5.167145 8.066460 8.595651 2.403789 2.305073 5.672478 2.408972 1.335750 2.455388 4.779835 4.931658 3.759502 4.817855 6.905177 6.920146 7.422325 7.866496 1.484468 8.819204 0.000000 4.713069 13.412018 6.817014 5.311987 4.283789 9.319310 10.127015 4.879118 7.483476 9.230791 12.022499 14.154327 5.302303 6.691414 6.153709 3.713599 2.929801 2.503391 4.371019 8.782647 1.348252 9.657752 0.000000 6.448468 2.617881 6.438252 9.344968 10.006126 2.897647 2.901223 7.014381 3.757933 2.504404 1.385134 3.577045 6.199913 5.000200 6.130906 8.294106 8.253567 8.818325 9.235990 2.545007 10.233199 1.469045 11.050131 0.000000 7.029281 1.773101 7.125299 9.829063 10.735251 2.856992 4.252432 7.551642 4.429612 3.771693 2.291205 3.850116 6.620042 5.455516 6.727585 8.894651 8.802753 9.424084 9.851819 3.068743 10.873231 2.555988 11.673241 1.366943 0.000000 8.741152 1.854713 8.573906 11.616185 12.219721 5.134716 4.020002 9.367099 6.111704 4.337636 1.398305 1.441721 8.590764 7.370307 8.413983 10.627127 10.566657 11.151624 11.512112 4.925882 12.543445 3.735715 13.339698 2.395277 2.586050 0.000000 3.145445 6.500408 3.310496 5.974480 6.220195 3.161174 3.316139 3.479969 1.011975 2.132896 4.827567 7.117126 3.006828 2.129065 2.801737 4.559415 4.748868 5.062120 5.570345 2.041814 6.414846 2.480482 7.310635 3.944970 4.860960 6.175233 0.000000 7.348107 3.569350 7.292139 10.399527 10.683310 4.763526 1.940099 8.084574 4.903734 2.581874 1.017672 2.618272 7.427563 6.294524 7.168735 9.218203 9.141722 9.678316 10.114956 4.061326 10.996264 2.594332 11.773853 2.050496 3.191377 2.123138 4.664872 0.000000 9.412053 3.140138 10.022957 12.994656 13.400026 6.563288 4.641958 10.532521 7.284108 5.248671 2.803811 1.029547 9.623599 8.621029 9.743877 11.712009 11.252348 12.032061 12.749890 6.220905 13.373314 4.928646 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4763053 0.0653576 0.0633058</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.649047" y3="-1.975567" z3="-0.59851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.692731" y3="-0.841912" z3="1.670943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.565389" y3="2.188049" z3="1.04363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.625912" y3="1.573286" z3="2.081096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.372461" y3="1.901135" z3="-0.031252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.067522" y3="-0.463836" z3="2.28273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.508304" y3="0.426231" z3="-2.077813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.58284" y3="0.030383" z3="0.961768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.65756" y3="-0.0924" z3="0.540611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.647054" y3="0.276063" z3="-1.122566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.412324" y3="0.178275" z3="-0.34612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.604046" y3="-0.420514" z3="-1.034235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.681017" y3="-1.117643" z3="1.013764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514779" y3="-0.127971" z3="1.348531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.580829" y3="0.978195" z3="1.117652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.881177" y3="0.069429" z3="0.432738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.479569" y3="-2.215929" z3="-0.622894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.329017" y3="-0.989306" z3="-0.305864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.712369" y3="1.309622" z3="0.859079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.919254" y3="-0.22169" z3="1.077621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.708982" y3="-1.000411" z3="-0.802984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.032148" y3="-0.031765" z3="0.114541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.333028" y3="-2.016124" z3="-1.431025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.423921" y3="-0.221703" z3="0.536577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.920982" y3="-0.765107" z3="1.691529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.743003" y3="-0.010745" z3="0.020944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.62375" y3="0.169985" z3="-0.437303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.086979" y3="0.337006" z3="-1.307156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.482159" y3="-1.402165" z3="-1.299833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.576603" y3="-0.275681" z3="-0.78991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.945276" y3="-1.824505" z3="1.804387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.198979" y3="-0.218128" z3="2.392559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.721491" y3="-3.050768" z3="0.044349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692832" y3="-2.55285" z3="-1.638998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.245266" y3="-0.073097" z3="-0.62559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.865389" y3="-2.97377" z3="-1.633486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.363409" y3="-1.912545" z3="-1.757405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.356007" y3="-1.077149" z3="2.551205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.649,-1.9756,-.5985;-6.6927,-.8419,1.6709;1.5654,2.188,1.0436;4.6259,1.5733,2.0811;5.3725,1.9011,-.0313;-2.0675,-.4638,2.2827;-3.5083,.4262,-2.0778;2.5828,.0304,.9618;-.6576,-.0924,.5406;-2.6471,.2761,-1.1226;-5.4123,.1783,-.3461;-7.604,-.4205,-1.0342;1.681,-1.1176,1.0138;.5148,-.128,1.3485;1.5808,.9782,1.1177;3.8812,.0694,.4327;3.4796,-2.2159,-.6229;4.329,-.9893,-.3059;4.7124,1.3096,.8591;-1.9193,-.2217,1.0776;5.709,-1.0004,-.803;-3.0321,-.0318,.1145;6.333,-2.0161,-1.431;-4.4239,-.2217,.5366;-4.921,-.7651,1.6915;-6.743,-.0107,.0209;-.6238,.17,-.4373;-5.087,.337,-1.3072;-7.4822,-1.4022,-1.2998;-8.5766,-.2757,-.7899;1.9453,-1.8245,1.8044;.199,-.2181,2.3926;3.7215,-3.0508,.0443;3.6928,-2.5528,-1.639;6.2453,-.0731,-.6256;5.8654,-2.9738,-1.6335;7.3634,-1.9125,-1.7574;-4.356,-1.0771,2.5512;</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">0.4802904 0.0655262 0.0631132</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.649169" y3="-1.961454" z3="-0.612527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.697364" y3="-0.736202" z3="1.682048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.566128" y3="2.177487" z3="1.061669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.642989" y3="1.545347" z3="2.113943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.353199" y3="1.91182" z3="-0.003869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.090194" y3="-0.498273" z3="2.276836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.472332" y3="0.416447" z3="-2.093596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.583594" y3="0.02124" z3="0.977474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.656154" y3="-0.100326" z3="0.546028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.621878" y3="0.240489" z3="-1.130585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.399806" y3="0.132872" z3="-0.38823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.605906" y3="-0.461475" z3="-1.025556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.681817" y3="-1.127832" z3="1.012418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514049" y3="-0.140629" z3="1.352626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.581036" y3="0.967633" z3="1.137661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.879899" y3="0.066398" z3="0.447263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.47954" y3="-2.198096" z3="-0.644414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.327168" y3="-0.981154" z3="-0.30597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.708954" y3="1.30293" z3="0.885259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.922167" y3="-0.234982" z3="1.077469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.709218" y3="-0.997725" z3="-0.792585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.023839" y3="-0.050337" z3="0.106803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.31852" y3="-2.000443" z3="-1.447291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.420847" y3="-0.205284" z3="0.530151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925133" y3="-0.674168" z3="1.711503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.735121" y3="-0.003231" z3="-0.011854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.625293" y3="0.165454" z3="-0.432081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.060025" y3="0.245307" z3="-1.354649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.517108" y3="-1.462822" z3="-1.21924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.574596" y3="-0.268279" z3="-0.799873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.94051" y3="-1.850945" z3="1.79064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.199726" y3="-0.23693" z3="2.394909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.726756" y3="-3.042051" z3="0.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.694262" y3="-2.515077" z3="-1.668059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.263417" y3="-0.086596" z3="-0.589569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.831904" y3="-2.94033" z3="-1.689532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.351815" y3="-1.901579" z3="-1.765261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.361197" y3="-0.952825" z3="2.584354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6492,-1.9615,-.6125;-6.6974,-.7362,1.682;1.5661,2.1775,1.0617;4.643,1.5453,2.1139;5.3532,1.9118,-.0039;-2.0902,-.4983,2.2768;-3.4723,.4164,-2.0936;2.5836,.0212,.9775;-.6562,-.1003,.546;-2.6219,.2405,-1.1306;-5.3998,.1329,-.3882;-7.6059,-.4615,-1.0256;1.6818,-1.1278,1.0124;.514,-.1406,1.3526;1.581,.9676,1.1377;3.8799,.0664,.4473;3.4795,-2.1981,-.6444;4.3272,-.9812,-.306;4.709,1.3029,.8853;-1.9222,-.235,1.0775;5.7092,-.9977,-.7926;-3.0238,-.0503,.1068;6.3185,-2.0004,-1.4473;-4.4208,-.2053,.5302;-4.9251,-.6742,1.7115;-6.7351,-.0032,-.0119;-.6253,.1655,-.4321;-5.06,.2453,-1.3546;-7.5171,-1.4628,-1.2192;-8.5746,-.2683,-.7999;1.9405,-1.8509,1.7906;.1997,-.2369,2.3949;3.7268,-3.0421,.009;3.6943,-2.5151,-1.6681;6.2634,-.0866,-.5896;5.8319,-2.9403,-1.6895;7.3518,-1.9016,-1.7653;-4.3612,-.9528,2.5844;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.742479 0.000000 4.465497 8.784063 0.000000 5.356701 11.575648 3.312696 0.000000 5.393751 12.452727 3.943077 2.263587 0.000000 4.946933 4.651494 4.690951 7.038372 8.149495 0.000000 5.837615 5.097541 6.200246 9.210659 9.192013 4.674152 0.000000 2.707827 9.338433 2.385735 2.802779 3.494000 4.878784 6.801610 0.000000 3.181282 6.179895 3.223795 5.766066 6.361088 2.282658 3.894295 3.270610 0.000000 4.833091 5.047219 5.108555 8.062748 8.225854 3.526892 1.296775 5.620402 2.606004 0.000000 7.356939 2.593260 7.403167 10.445749 10.905938 4.295864 2.589178 8.100141 4.840398 2.877422 0.000000 9.384931 2.869153 9.769689 12.803094 13.214188 6.428858 4.358656 10.395722 7.134378 5.034314 2.371984 0.000000 1.826591 8.415014 3.307710 4.138573 4.873538 4.027799 6.212678 1.461092 2.596034 4.998655 7.328067 9.532007 0.000000 2.909592 7.243460 2.562263 4.524408 5.428628 2.786423 5.298869 2.109492 1.421829 4.018161 6.170823 8.467133 1.566523 0.000000 3.412821 8.469435 1.212330 3.265339 4.052628 4.113944 6.023401 1.387964 2.548644 4.830958 7.194256 9.545771 2.101623 1.553357 0.000000 3.195543 10.679296 3.191822 2.355295 2.404103 6.269626 7.786771 1.401275 4.540190 6.692758 9.317478 11.591875 2.564596 3.491632 2.563912 0.000000 1.845880 10.541297 5.071252 4.793278 4.562050 6.514986 7.567330 2.891140 4.787667 6.588653 9.183780 11.227120 2.668776 4.124982 4.099018 2.545581 0.000000 2.868212 11.205022 4.412572 3.512681 3.084365 6.934450 8.122875 2.385806 5.131788 7.103635 9.790906 11.966040 2.959314 4.242322 3.663753 1.365568 1.521172 0.000000 4.718246 11.614518 3.267006 1.254106 1.255526 7.170024 8.751736 2.483624 5.555951 7.676816 10.255624 12.586505 3.884371 4.460889 3.155947 1.551832 4.013545 2.604195 0.000000 4.311755 4.839343 4.241281 6.880780 7.662180 1.239369 3.589293 4.514148 1.379620 2.364565 3.791775 6.064560 3.713505 2.453521 3.704368 5.843968 5.999762 6.443979 6.809838 0.000000 4.176744 12.653675 5.539443 4.006490 3.035503 8.396525 9.380479 3.733755 6.566214 8.429388 11.173727 13.327954 4.415306 5.685625 4.962900 2.452751 2.536594 1.465310 3.018063 7.894107 0.000000 5.099687 4.055440 5.190642 8.084249 8.604480 2.404450 2.293641 5.675077 2.408600 1.333147 2.433894 4.737785 4.911653 3.751917 4.827401 6.913114 6.889930 7.421193 7.888816 1.479854 8.830217 0.000000 4.743542 13.446350 6.806998 5.297397 4.280318 9.318375 10.105437 4.890436 7.498656 9.222407 11.957918 14.015560 5.320774 6.707483 6.159157 3.715917 2.956938 2.511384 4.352444 8.797738 1.343627 9.669426 0.000000 6.421444 2.606007 6.465600 9.366228 10.014953 2.927233 2.858370 7.022365 3.766190 2.488583 1.384244 3.553935 6.190814 5.003383 6.145519 8.305605 8.232073 8.822065 9.260350 2.558093 10.246747 1.467945 11.066475 0.000000 7.090816 1.773561 7.119739 9.830420 10.736570 2.896104 4.216497 7.576501 4.462265 3.770815 2.299022 3.837091 6.659303 5.477057 6.734615 8.926104 8.860656 9.474677 9.869510 3.100433 10.929985 2.564985 11.754009 1.367388 0.000000 8.630861 1.846071 8.649782 11.678121 12.239075 5.201780 3.893016 9.371117 6.105285 4.269629 1.394005 1.412743 8.553286 7.377747 8.451179 10.625173 10.466942 11.109324 11.553256 4.940128 12.508403 3.713477 13.283331 2.385469 2.587697 0.000000 3.119211 6.492501 3.328948 6.011750 6.243038 3.150349 3.305943 3.507791 1.014046 2.116574 4.774825 7.033790 3.013623 2.139384 2.824087 4.591276 4.741425 5.085026 5.611010 2.030018 6.450503 2.467789 7.344270 3.933137 4.877349 6.126585 0.000000 7.101678 3.586888 7.312853 10.386035 10.631891 4.749788 1.759574 7.994618 4.808963 2.448426 1.030562 2.662583 7.276053 6.208751 7.130011 9.121466 8.910602 9.524879 10.078130 3.999003 10.855305 2.523747 11.598417 2.040601 3.203891 2.161207 4.530381 0.000000 9.199857 3.101198 10.047864 12.962528 13.360768 6.527196 4.544926 10.442804 7.214240 5.183860 2.778450 1.023765 9.471680 8.535934 9.707642 11.619273 11.036182 11.889194 12.710424 6.171371 13.241376 4.893155 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4811481 0.0656919 0.0631263</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.637823" y3="-1.946137" z3="-0.592845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.655033" y3="-0.929791" z3="1.652589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.591973" y3="2.21434" z3="1.038893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.715243" y3="1.558627" z3="2.073457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.303847" y3="1.933751" z3="-0.081993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.091586" y3="-0.476612" z3="2.257319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.464661" y3="0.378571" z3="-2.119222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.586677" y3="0.048633" z3="0.970564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.649308" y3="-0.053179" z3="0.5356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.61694" y3="0.254381" z3="-1.148957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.408634" y3="0.10296" z3="-0.37398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.660331" y3="-0.395352" z3="-0.960684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.678012" y3="-1.093474" z3="1.023188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.515822" y3="-0.091745" z3="1.347342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.591086" y3="1.004814" z3="1.123248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.883041" y3="0.076442" z3="0.441351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.46685" y3="-2.197313" z3="-0.624415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.324678" y3="-0.986352" z3="-0.292313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.718499" y3="1.318611" z3="0.841835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.917952" y3="-0.196406" z3="1.060748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.712597" y3="-1.029318" z3="-0.754081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.017901" y3="-0.047367" z3="0.08624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.317845" y3="-2.035005" z3="-1.405389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.410179" y3="-0.261639" z3="0.510622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.883685" y3="-0.812835" z3="1.669084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.733798" y3="-0.06517" z3="0.030139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.621525" y3="0.20814" z3="-0.444635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.079167" y3="0.35822" z3="-1.320524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.62483" y3="-1.363624" z3="-1.284808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.612381" y3="-0.161122" z3="-0.710498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.932818" y3="-1.811581" z3="1.80741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.198853" y3="-0.173194" z3="2.389337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.711231" y3="-3.038919" z3="0.032329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.676261" y3="-2.517757" z3="-1.648348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.289114" y3="-0.136812" z3="-0.531335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.81516" y3="-2.954982" z3="-1.687553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.3643" y3="-1.956713" z3="-1.68271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.28911" y3="-1.160713" z3="2.496306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6378,-1.9461,-.5928;-6.655,-.9298,1.6526;1.592,2.2143,1.0389;4.7152,1.5586,2.0735;5.3038,1.9338,-.082;-2.0916,-.4766,2.2573;-3.4647,.3786,-2.1192;2.5867,.0486,.9706;-.6493,-.0532,.5356;-2.6169,.2544,-1.149;-5.4086,.103,-.374;-7.6603,-.3954,-.9607;1.678,-1.0935,1.0232;.5158,-.0917,1.3473;1.5911,1.0048,1.1232;3.883,.0764,.4414;3.4668,-2.1973,-.6244;4.3247,-.9864,-.2923;4.7185,1.3186,.8418;-1.918,-.1964,1.0607;5.7126,-1.0293,-.7541;-3.0179,-.0474,.0862;6.3178,-2.035,-1.4054;-4.4102,-.2616,.5106;-4.8837,-.8128,1.6691;-6.7338,-.0652,.0301;-.6215,.2081,-.4446;-5.0792,.3582,-1.3205;-7.6248,-1.3636,-1.2848;-8.6124,-.1611,-.7105;1.9328,-1.8116,1.8074;.1989,-.1732,2.3893;3.7112,-3.0389,.0323;3.6763,-2.5178,-1.6483;6.2891,-.1368,-.5313;5.8152,-2.955,-1.6876;7.3643,-1.9567,-1.6827;-4.2891,-1.1607,2.4963;</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">0.4816469 0.0656201 0.0632768</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.649772" y3="-1.954527" z3="-0.618506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.68693" y3="-0.770856" z3="1.687409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.582414" y3="2.186326" z3="1.054905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.648559" y3="1.547343" z3="2.113845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.363008" y3="1.899908" z3="-0.00852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086894" y3="-0.49656" z3="2.261257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.481288" y3="0.430648" z3="-2.103186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.586077" y3="0.025496" z3="0.97282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652649" y3="-0.084444" z3="0.534055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.629316" y3="0.26175" z3="-1.142221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.405852" y3="0.092616" z3="-0.396682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.639834" y3="-0.456097" z3="-0.994792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.681552" y3="-1.12022" z3="1.008216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514885" y3="-0.127793" z3="1.343757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.585922" y3="0.975906" z3="1.125231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.883613" y3="0.066961" z3="0.448236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.48016" y3="-2.193827" z3="-0.651054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.330513" y3="-0.982628" z3="-0.301137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.920384" y3="-0.226469" z3="1.062128">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C" id="a21" x3="5.71663" y3="-1.007442" z3="-0.771754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.3278" y3="-2.009071" z3="-1.426268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a25" x3="-4.915262" y3="-0.687052" z3="1.710095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.739026" y3="-0.028265" z3="-0.00193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.622806" y3="0.182221" z3="-0.444179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.067548" y3="0.261979" z3="-1.355781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.571437" y3="-1.452478" z3="-1.222565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.603408" y3="-0.250909" z3="-0.754827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.93737" y3="-1.84554" z3="1.785108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.196918" y3="-0.220026" z3="2.3848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.727957" y3="-3.045793" z3="-0.008077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.690981" y3="-2.501145" z3="-1.678885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.279735" y3="-0.105321" z3="-0.553273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.837338" y3="-2.941885" z3="-1.688153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.368623" y3="-1.917921" z3="-1.720736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.339946" y3="-0.97049" z3="2.574095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6498,-1.9545,-.6185;-6.6869,-.7709,1.6874;1.5824,2.1863,1.0549;4.6486,1.5473,2.1138;5.363,1.8999,-.0085;-2.0869,-.4966,2.2613;-3.4813,.4306,-2.1032;2.5861,.0255,.9728;-.6526,-.0844,.5341;-2.6293,.2617,-1.1422;-5.4059,.0926,-.3967;-7.6398,-.4561,-.9948;1.6816,-1.1202,1.0082;.5149,-.1278,1.3438;1.5859,.9759,1.1252;3.8836,.067,.4482;3.4802,-2.1938,-.6511;4.3305,-.9826,-.3011;4.7149,1.3014,.8848;-1.9204,-.2265,1.0621;5.7166,-1.0074,-.7718;-3.0265,-.0465,.0939;6.3278,-2.0091,-1.4263;-4.421,-.2249,.5212;-4.9153,-.6871,1.7101;-6.739,-.0283,-.0019;-.6228,.1822,-.4442;-5.0675,.262,-1.3558;-7.5714,-1.4525,-1.2226;-8.6034,-.2509,-.7548;1.9374,-1.8455,1.7851;.1969,-.22,2.3848;3.728,-3.0458,-.0081;3.691,-2.5011,-1.6789;6.2797,-.1053,-.5533;5.8373,-2.9419,-1.6882;7.3686,-1.9179,-1.7207;-4.3399,-.9705,2.5741;</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">0.4820434 0.0655551 0.0630401</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.642612" y3="-1.946941" z3="-0.615506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.691706" y3="-0.742075" z3="1.687532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.588944" y3="2.189459" z3="1.056368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.654209" y3="1.535204" z3="2.128533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.37223" y3="1.899507" z3="0.009905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.083821" y3="-0.514545" z3="2.262751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.463791" y3="0.438426" z3="-2.101565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.588174" y3="0.027116" z3="0.980472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.650683" y3="-0.076861" z3="0.539926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618377" y3="0.26507" z3="-1.136048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.394339" y3="0.030345" z3="-0.422875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.64331" y3="-0.475648" z3="-0.998666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.682417" y3="-1.116609" z3="1.015328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.516124" y3="-0.122814" z3="1.350483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.589895" y3="0.97958" z3="1.135912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.883483" y3="0.069654" z3="0.451163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.472602" y3="-2.183165" z3="-0.663818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.325983" y3="-0.977085" z3="-0.30564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.719508" y3="1.297745" z3="0.897684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.918039" y3="-0.235049" z3="1.065192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.713079" y3="-1.010843" z3="-0.772654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.316501" y3="-2.012177" z3="-1.436147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.41823" y3="-0.237373" z3="0.517306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.92139" y3="-0.647699" z3="1.722274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.730557" y3="-0.042544" z3="-0.023155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.621986" y3="0.194394" z3="-0.437076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.045286" y3="0.237094" z3="-1.370159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.592514" y3="-1.47705" z3="-1.213341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.603159" y3="-0.252805" z3="-0.758118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.937842" y3="-1.845633" z3="1.788572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.195974" y3="-0.216032" z3="2.390716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.727565" y3="-3.044822" z3="-0.036343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.673528" y3="-2.477052" z3="-1.697823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.285711" y3="-0.117386" z3="-0.544553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.818602" y3="-2.937881" z3="-1.709431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.359058" y3="-1.928141" z3="-1.726614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.350049" y3="-0.907109" z3="2.596119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6426,-1.9469,-.6155;-6.6917,-.7421,1.6875;1.5889,2.1895,1.0564;4.6542,1.5352,2.1285;5.3722,1.8995,.0099;-2.0838,-.5145,2.2628;-3.4638,.4384,-2.1016;2.5882,.0271,.9805;-.6507,-.0769,.5399;-2.6184,.2651,-1.136;-5.3943,.0303,-.4229;-7.6433,-.4756,-.9987;1.6824,-1.1166,1.0153;.5161,-.1228,1.3505;1.5899,.9796,1.1359;3.8835,.0697,.4512;3.4726,-2.1832,-.6638;4.326,-.9771,-.3056;4.7195,1.2977,.8977;-1.918,-.235,1.0652;5.7131,-1.0108,-.7727;-3.0221,-.0539,.0966;6.3165,-2.0122,-1.4361;-4.4182,-.2374,.5173;-4.9214,-.6477,1.7223;-6.7306,-.0425,-.0232;-.622,.1944,-.4371;-5.0453,.2371,-1.3702;-7.5925,-1.477,-1.2133;-8.6032,-.2528,-.7581;1.9378,-1.8456,1.7886;.196,-.216,2.3907;3.7276,-3.0448,-.0363;3.6735,-2.4771,-1.6978;6.2857,-.1174,-.5446;5.8186,-2.9379,-1.7094;7.3591,-1.9281,-1.7266;-4.35,-.9071,2.5961;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.730209 0.000000 4.461821 8.806897 0.000000 5.359553 11.580600 3.312618 0.000000 5.394103 12.463184 3.936039 2.266463 0.000000 4.921628 4.649221 4.717648 7.044185 8.154487 0.000000 5.828696 5.115690 6.210377 9.219467 9.201539 4.675439 0.000000 2.708899 9.338510 2.383264 2.803725 3.492680 4.874954 6.803999 0.000000 3.176700 6.184939 3.227824 5.767522 6.361009 2.283326 3.893144 3.270335 0.000000 4.829076 5.057565 5.119718 8.072251 8.236163 3.527802 1.294990 5.625340 2.607225 0.000000 7.312006 2.594921 7.457625 10.476049 10.936181 4.297560 2.590665 8.104931 4.841564 2.875705 0.000000 9.409562 2.862201 9.826519 12.847252 13.268868 6.445640 4.418178 10.433265 7.170992 5.081092 2.376013 0.000000 1.830480 8.409404 3.307644 4.135564 4.870581 4.012866 6.214227 1.459356 2.598161 5.003427 7.311935 9.562227 0.000000 2.908870 7.242231 2.565941 4.525278 5.428508 2.783056 5.298240 2.110161 1.421462 4.019750 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12.649248 5.531342 4.002555 3.032938 8.381626 9.385165 3.730394 6.564500 8.436419 11.161593 13.369018 4.410704 5.683718 4.960348 2.452065 2.530993 1.463994 3.017746 7.887554 0.000000 5.084319 4.058412 5.216837 8.098121 8.619044 2.405155 2.295518 5.680045 2.412605 1.335720 2.429915 4.767927 4.909776 3.754459 4.839282 6.915779 6.877007 7.416763 7.899432 1.479840 8.830328 0.000000 4.745835 13.438155 6.798247 5.296609 4.275978 9.300009 10.104571 4.888680 7.496131 9.225397 11.930733 14.050930 5.318507 6.706667 6.156858 3.716926 2.951863 2.512295 4.353474 8.787636 1.344251 9.664041 0.000000 6.398413 2.606309 6.501250 9.383349 10.033784 2.927947 2.868126 7.026676 3.771032 2.495096 1.381448 3.571566 6.183767 5.005513 6.161267 8.307652 8.212575 8.813947 9.273593 2.559519 10.242348 1.469643 11.054428 0.000000 7.087974 1.773170 7.132836 9.829660 10.741466 2.891651 4.233912 7.576226 4.467969 3.782463 2.298932 3.852527 6.658072 5.475426 6.737113 8.925028 8.860598 9.472847 9.869732 3.101960 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4819080 0.0656180 0.0630402</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.651171" y3="-1.927993" z3="-0.65008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.687491" y3="-0.674691" z3="1.715995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.592903" y3="2.186147" z3="1.041249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.633714" y3="1.51463" z3="2.16983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.412265" y3="1.876699" z3="0.072613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.084779" y3="-0.536489" z3="2.237378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.479767" y3="0.455707" z3="-2.114319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.588014" y3="0.021172" z3="0.978263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.654177" y3="-0.073278" z3="0.51913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.629573" y3="0.267157" z3="-1.155154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.398468" y3="-0.05277" z3="-0.449459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.669432" y3="-0.504807" z3="-0.969451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.678529" y3="-1.118714" z3="0.992618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.512715" y3="-0.124461" z3="1.328665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.589511" y3="0.976048" z3="1.115791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.890636" y3="0.062521" z3="0.467557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.48034" y3="-2.170433" z3="-0.687474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.336737" y3="-0.976921" z3="-0.296867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.728728" y3="1.279776" z3="0.940426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.920608" y3="-0.248476" z3="1.041913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.728834" y3="-1.011418" z3="-0.74973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.027409" y3="-0.065007" z3="0.076878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.331286" y3="-2.005223" z3="-1.425904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.420716" y3="-0.246661" z3="0.504849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.918644" y3="-0.579708" z3="1.735961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.730595" y3="-0.051288" z3="-0.028467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.625234" y3="0.201493" z3="-0.456592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.052894" y3="0.197512" z3="-1.386593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.642442" y3="-1.51578" z3="-1.143587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.620082" y3="-0.254258" z3="-0.719137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.923982" y3="-1.857992" z3="1.759117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.192186" y3="-0.220043" z3="2.368922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.727817" y3="-3.046774" z3="-0.077299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.689103" y3="-2.443273" z3="-1.725981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.304682" y3="-0.125652" z3="-0.500235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.830456" y3="-2.923655" z3="-1.717711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.376229" y3="-1.92219" z3="-1.708216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.342815" y3="-0.796527" z3="2.618412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6512,-1.928,-.6501;-6.6875,-.6747,1.716;1.5929,2.1861,1.0412;4.6337,1.5146,2.1698;5.4123,1.8767,.0726;-2.0848,-.5365,2.2374;-3.4798,.4557,-2.1143;2.588,.0212,.9783;-.6542,-.0733,.5191;-2.6296,.2672,-1.1552;-5.3985,-.0528,-.4495;-7.6694,-.5048,-.9695;1.6785,-1.1187,.9926;.5127,-.1245,1.3287;1.5895,.976,1.1158;3.8906,.0625,.4676;3.4803,-2.1704,-.6875;4.3367,-.9769,-.2969;4.7287,1.2798,.9404;-1.9206,-.2485,1.0419;5.7288,-1.0114,-.7497;-3.0274,-.065,.0769;6.3313,-2.0052,-1.4259;-4.4207,-.2467,.5048;-4.9186,-.5797,1.736;-6.7306,-.0513,-.0285;-.6252,.2015,-.4566;-5.0529,.1975,-1.3866;-7.6424,-1.5158,-1.1436;-8.6201,-.2543,-.7191;1.924,-1.858,1.7591;.1922,-.22,2.3689;3.7278,-3.0468,-.0773;3.6891,-2.4433,-1.726;6.3047,-.1257,-.5002;5.8305,-2.9237,-1.7177;7.3762,-1.9222,-1.7082;-4.3428,-.7965,2.6184;</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">0.4839348 0.0655149 0.0628310</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.642942" y3="-1.925113" z3="-0.643171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.6908" y3="-0.655604" z3="1.710731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.599004" y3="2.18692" z3="1.061235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.637374" y3="1.504986" z3="2.175346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.420142" y3="1.871019" z3="0.080144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.082528" y3="-0.540037" z3="2.241925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.468461" y3="0.464394" z3="-2.110556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.589738" y3="0.020129" z3="0.985702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.651381" y3="-0.064488" z3="0.528812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.62174" y3="0.274918" z3="-1.148595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.391472" y3="-0.082981" z3="-0.462244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.6638" y3="-0.528609" z3="-0.983238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.678206" y3="-1.118316" z3="1.000619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514987" y3="-0.122281" z3="1.339373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.594537" y3="0.976839" z3="1.134922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.890331" y3="0.061255" z3="0.468321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.471442" y3="-2.168681" z3="-0.690363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.331079" y3="-0.976032" z3="-0.302198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.733228" y3="1.273775" z3="0.945361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.917955" y3="-0.245842" z3="1.048209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.72132" y3="-1.011014" z3="-0.76123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.023129" y3="-0.061684" z3="0.080645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.319409" y3="-2.004685" z3="-1.441844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.417858" y3="-0.246509" z3="0.502614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.92257" y3="-0.55377" z3="1.73797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725022" y3="-0.062188" z3="-0.045899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.619816" y3="0.214194" z3="-0.445559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.042233" y3="0.186475" z3="-1.392781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.635316" y3="-1.541701" z3="-1.142407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.614193" y3="-0.274503" z3="-0.736066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.924275" y3="-1.859005" z3="1.765599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193591" y3="-0.222193" z3="2.379042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.720881" y3="-3.046057" z3="-0.082581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.675125" y3="-2.440116" z3="-1.730053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.297889" y3="-0.125772" z3="-0.511709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.816309" y3="-2.922247" z3="-1.73216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.363042" y3="-1.922489" z3="-1.729257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.351865" y3="-0.748606" z3="2.62865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6429,-1.9251,-.6432;-6.6908,-.6556,1.7107;1.599,2.1869,1.0612;4.6374,1.505,2.1753;5.4201,1.871,.0801;-2.0825,-.54,2.2419;-3.4685,.4644,-2.1106;2.5897,.0201,.9857;-.6514,-.0645,.5288;-2.6217,.2749,-1.1486;-5.3915,-.083,-.4622;-7.6638,-.5286,-.9832;1.6782,-1.1183,1.0006;.515,-.1223,1.3394;1.5945,.9768,1.1349;3.8903,.0613,.4683;3.4714,-2.1687,-.6904;4.3311,-.976,-.3022;4.7332,1.2738,.9454;-1.918,-.2458,1.0482;5.7213,-1.011,-.7612;-3.0231,-.0617,.0806;6.3194,-2.0047,-1.4418;-4.4179,-.2465,.5026;-4.9226,-.5538,1.738;-6.725,-.0622,-.0459;-.6198,.2142,-.4456;-5.0422,.1865,-1.3928;-7.6353,-1.5417,-1.1424;-8.6142,-.2745,-.7361;1.9243,-1.859,1.7656;.1936,-.2222,2.379;3.7209,-3.0461,-.0826;3.6751,-2.4401,-1.7301;6.2979,-.1258,-.5117;5.8163,-2.9222,-1.7322;7.363,-1.9225,-1.7293;-4.3519,-.7486,2.6286;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.752358 0.000000 4.451488 8.787642 0.000000 5.355020 11.541730 3.307259 0.000000 5.403799 12.478685 3.957705 2.266403 0.000000 4.911349 4.640226 4.731174 7.024502 8.171693 0.000000 5.830043 5.122509 6.221459 9.228019 9.262021 4.676942 0.000000 2.708065 9.333310 2.383745 2.795150 3.501003 4.870519 6.818061 0.000000 3.177954 6.182308 3.227467 5.757191 6.388340 2.282343 3.896398 3.274257 0.000000 4.825257 5.059532 5.133594 8.078142 8.290309 3.528531 1.295456 5.637344 2.609829 0.000000 7.273869 2.595760 7.506010 10.490770 11.000150 4.297736 2.591239 8.112144 4.842623 2.875862 0.000000 9.417076 2.867111 9.866788 12.861999 13.344607 6.446115 4.456205 10.455280 7.188583 5.108362 2.373498 0.000000 1.831450 8.411815 3.306741 4.125333 4.877037 4.002296 6.218727 1.458482 2.600025 5.004973 7.293300 9.568517 0.000000 2.907399 7.235033 2.566099 4.510091 5.442376 2.781404 5.302268 2.109492 1.421535 4.023283 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12.660871 5.526450 4.016052 3.017405 8.375012 9.404765 3.731198 6.570498 8.450464 11.155482 13.395650 4.411621 5.684038 4.957549 2.452362 2.531238 1.464482 3.018119 7.887844 0.000000 5.076268 4.057307 5.232771 8.094784 8.661649 2.405137 2.297050 5.685956 2.413721 1.336205 2.429862 4.783900 4.905647 3.755839 4.849007 6.925412 6.871196 7.420712 7.917844 1.480372 8.836027 0.000000 4.744845 13.454527 6.790963 5.313294 4.259836 9.290205 10.116617 4.889100 7.499317 9.231833 11.907867 14.068378 5.319026 6.705962 6.152529 3.717157 2.950006 2.512046 4.354655 8.783397 1.344740 9.663138 0.000000 6.392483 2.606371 6.514312 9.373526 10.072173 2.926624 2.869737 7.029287 3.770964 2.494878 1.380440 3.580988 6.178192 5.004853 6.168087 8.313958 8.207253 8.816112 9.287070 2.558747 10.246205 1.468839 11.052647 0.000000 7.117329 1.771369 7.106355 9.788887 10.751730 2.884441 4.238188 7.571661 4.465929 3.783226 2.298358 3.862634 6.665782 5.469195 6.721542 8.925104 8.886179 9.485284 9.859137 3.098113 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4832690 0.0655964 0.0628532</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.646528" y3="-1.919858" z3="-0.65632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.693487" y3="-0.622081" z3="1.716175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.594751" y3="2.181781" z3="1.070486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.635887" y3="1.493287" z3="2.187666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.420312" y3="1.87535" z3="0.096757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.082634" y3="-0.549857" z3="2.238291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.468906" y3="0.457541" z3="-2.112339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.589447" y3="0.016387" z3="0.984244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.65295" y3="-0.067547" z3="0.526655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.621393" y3="0.266657" z3="-1.151227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.393098" y3="-0.102204" z3="-0.468876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.668846" y3="-0.541028" z3="-0.980369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.677863" y3="-1.122738" z3="0.990858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514644" y3="-0.12922" z3="1.335204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.593152" y3="0.97131" z3="1.136249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.892415" y3="0.059344" z3="0.471141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.474613" y3="-2.166759" z3="-0.695728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.33459" y3="-0.974826" z3="-0.303146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.733382" y3="1.270164" z3="0.956583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.918435" y3="-0.251972" z3="1.045875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.725717" y3="-1.007409" z3="-0.761011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.023034" y3="-0.067085" z3="0.07747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.324696" y3="-1.999055" z3="-1.44364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.418356" y3="-0.243597" z3="0.500119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.924658" y3="-0.52477" z3="1.740663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725547" y3="-0.061262" z3="-0.051557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.620609" y3="0.212011" z3="-0.447275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.045393" y3="0.176805" z3="-1.397722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.645066" y3="-1.556616" z3="-1.117002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.616157" y3="-0.273924" z3="-0.736786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.923049" y3="-1.866592" z3="1.753157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.195643" y3="-0.234555" z3="2.375264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.71866" y3="-3.04365" z3="-0.085342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.683947" y3="-2.43852" z3="-1.733865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.299628" y3="-0.121676" z3="-0.507624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.821855" y3="-2.915927" z3="-1.736146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.368368" y3="-1.915748" z3="-1.730684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.355867" y3="-0.697782" z3="2.637114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6465,-1.9199,-.6563;-6.6935,-.6221,1.7162;1.5948,2.1818,1.0705;4.6359,1.4933,2.1877;5.4203,1.8754,.0968;-2.0826,-.5499,2.2383;-3.4689,.4575,-2.1123;2.5894,.0164,.9842;-.653,-.0675,.5267;-2.6214,.2667,-1.1512;-5.3931,-.1022,-.4689;-7.6688,-.541,-.9804;1.6779,-1.1227,.9909;.5146,-.1292,1.3352;1.5932,.9713,1.1362;3.8924,.0593,.4711;3.4746,-2.1668,-.6957;4.3346,-.9748,-.3031;4.7334,1.2702,.9566;-1.9184,-.252,1.0459;5.7257,-1.0074,-.761;-3.023,-.0671,.0775;6.3247,-1.9991,-1.4436;-4.4184,-.2436,.5001;-4.9247,-.5248,1.7407;-6.7255,-.0613,-.0516;-.6206,.212,-.4473;-5.0454,.1768,-1.3977;-7.6451,-1.5566,-1.117;-8.6162,-.2739,-.7368;1.923,-1.8666,1.7532;.1956,-.2346,2.3753;3.7187,-3.0436,-.0853;3.6839,-2.4385,-1.7339;6.2996,-.1217,-.5076;5.8219,-2.9159,-1.7361;7.3684,-1.9157,-1.7307;-4.3559,-.6978,2.6371;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.767486 0.000000 4.450616 8.773451 0.000000 5.354818 11.534808 3.312193 0.000000 5.404829 12.474125 3.959415 2.265656 0.000000 4.915518 4.640883 4.727448 7.022500 8.170801 0.000000 5.825778 5.120647 6.224468 9.233118 9.268683 4.675958 0.000000 2.707322 9.333608 2.384489 2.795957 3.501024 4.870483 6.818143 0.000000 3.180894 6.181469 3.226048 5.759076 6.390944 2.281735 3.894819 3.275602 0.000000 4.820886 5.059031 5.136105 8.082137 8.295443 3.527859 1.295550 5.636996 2.608017 0.000000 7.272918 2.595329 7.511075 10.496825 11.007292 4.299805 2.591679 8.114594 4.843685 2.878195 0.000000 9.422440 2.868665 9.870862 12.867841 13.353843 6.447140 4.462958 10.459588 7.191530 5.114521 2.373441 0.000000 1.830186 8.417615 3.306523 4.126237 4.877896 4.003201 6.214205 1.458984 2.600308 5.000256 7.291831 9.570010 0.000000 2.907527 7.234998 2.564651 4.510417 5.442209 2.781789 5.300802 2.109309 1.421559 4.021664 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4835865 0.0655887 0.0627833</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.646972" y3="-1.926251" z3="-0.651045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.692763" y3="-0.626473" z3="1.713147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.592336" y3="2.179194" z3="1.079294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.637187" y3="1.498138" z3="2.178915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.410561" y3="1.878203" z3="0.083626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.084632" y3="-0.549051" z3="2.238937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.46748" y3="0.459767" z3="-2.112201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.588644" y3="0.014812" z3="0.984681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652298" y3="-0.070443" z3="0.528954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.61999" y3="0.267138" z3="-1.151344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.393708" y3="-0.088628" z3="-0.467096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.666448" y3="-0.536752" z3="-0.983176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.67789" y3="-1.125637" z3="0.993432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514549" y3="-0.132797" z3="1.338529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.592303" y3="0.968519" z3="1.141864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.890966" y3="0.058118" z3="0.469521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.47539" y3="-2.172514" z3="-0.688513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.333751" y3="-0.976963" z3="-0.302859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.730327" y3="1.27237" z3="0.948178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.918461" y3="-0.251734" z3="1.046823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.723425" y3="-1.004313" z3="-0.765732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.021829" y3="-0.066037" z3="0.076833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.325713" y3="-1.995453" z3="-1.445673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.417296" y3="-0.240574" z3="0.499308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.92313" y3="-0.533543" z3="1.736923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.726062" y3="-0.056668" z3="-0.050458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.618266" y3="0.207652" z3="-0.445346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.047296" y3="0.187817" z3="-1.397332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.639265" y3="-1.551684" z3="-1.120202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.614106" y3="-0.271689" z3="-0.739687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.924674" y3="-1.86726" z3="1.757529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.195295" y3="-0.239582" z3="2.378355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.719058" y3="-3.044635" z3="-0.071374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.686151" y3="-2.450708" z3="-1.724484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.292765" y3="-0.113743" z3="-0.518655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.826665" y3="-2.91608" z3="-1.732535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.367876" y3="-1.90756" z3="-1.736772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.354757" y3="-0.710574" z3="2.632946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.647,-1.9263,-.651;-6.6928,-.6265,1.7131;1.5923,2.1792,1.0793;4.6372,1.4981,2.1789;5.4106,1.8782,.0836;-2.0846,-.5491,2.2389;-3.4675,.4598,-2.1122;2.5886,.0148,.9847;-.6523,-.0704,.529;-2.62,.2671,-1.1513;-5.3937,-.0886,-.4671;-7.6664,-.5368,-.9832;1.6779,-1.1256,.9934;.5145,-.1328,1.3385;1.5923,.9685,1.1419;3.891,.0581,.4695;3.4754,-2.1725,-.6885;4.3338,-.977,-.3029;4.7303,1.2724,.9482;-1.9185,-.2517,1.0468;5.7234,-1.0043,-.7657;-3.0218,-.066,.0768;6.3257,-1.9955,-1.4457;-4.4173,-.2406,.4993;-4.9231,-.5335,1.7369;-6.7261,-.0567,-.0505;-.6183,.2077,-.4453;-5.0473,.1878,-1.3973;-7.6393,-1.5517,-1.1202;-8.6141,-.2717,-.7397;1.9247,-1.8673,1.7575;.1953,-.2396,2.3784;3.7191,-3.0446,-.0714;3.6862,-2.4507,-1.7245;6.2928,-.1137,-.5187;5.8267,-2.9161,-1.7325;7.3679,-1.9076,-1.7368;-4.3548,-.7106,2.6329;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.765273 0.000000 4.455529 8.770200 0.000000 5.355044 11.536840 3.308190 0.000000 5.401686 12.466724 3.957372 2.265567 0.000000 4.916660 4.638677 4.723154 7.026908 8.167916 0.000000 5.829724 5.120123 6.224452 9.229167 9.254903 4.675723 0.000000 2.707410 9.332012 2.384561 2.796958 3.499620 4.871408 6.816546 0.000000 3.181676 6.180510 3.225232 5.758600 6.383871 2.281378 3.896418 3.273937 0.000000 4.823715 5.058788 5.135698 8.079146 8.283142 3.527999 1.295604 5.635259 2.609440 0.000000 7.278864 2.594279 7.505940 10.494668 10.995633 4.299370 2.591807 8.113957 4.844936 2.878936 0.000000 9.422357 2.868148 9.866875 12.865420 13.340848 6.445062 4.460839 10.456749 7.190430 5.112852 2.373289 0.000000 1.829274 8.416353 3.307053 4.128801 4.876847 4.005036 6.215569 1.459511 2.599798 5.001166 7.294931 9.569243 0.000000 2.908138 7.233907 2.564006 4.512465 5.439654 2.782039 5.302379 2.109234 1.421560 4.023028 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4832777 0.0656048 0.0628211</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.646975" y3="-1.926239" z3="-0.651925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.693613" y3="-0.625383" z3="1.712083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.592443" y3="2.178674" z3="1.083346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.639652" y3="1.496329" z3="2.178488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.406543" y3="1.880485" z3="0.081418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.08481" y3="-0.547395" z3="2.239957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.46642" y3="0.459595" z3="-2.11223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.588511" y3="0.01436" z3="0.984337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652317" y3="-0.070043" z3="0.5299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.619602" y3="0.267494" z3="-1.15061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.393065" y3="-0.088921" z3="-0.467347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.665392" y3="-0.538328" z3="-0.984297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.677702" y3="-1.126254" z3="0.992578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.51464" y3="-0.133614" z3="1.339258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.592386" y3="0.967841" z3="1.143535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.890737" y3="0.05784" z3="0.469127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.47544" y3="-2.173051" z3="-0.688416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.333597" y3="-0.977188" z3="-0.303281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.729665" y3="1.272547" z3="0.947102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.918553" y3="-0.250449" z3="1.047775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.723082" y3="-1.004004" z3="-0.766535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.021923" y3="-0.065039" z3="0.077491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.325732" y3="-1.995182" z3="-1.446044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.417474" y3="-0.239791" z3="0.499837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.923993" y3="-0.53239" z3="1.737373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725562" y3="-0.057036" z3="-0.051484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.618225" y3="0.207692" z3="-0.444529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.045267" y3="0.188297" z3="-1.39668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.63868" y3="-1.553491" z3="-1.119549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613156" y3="-0.272114" z3="-0.742503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.924738" y3="-1.868057" z3="1.75646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.195515" y3="-0.24168" z3="2.378978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.718386" y3="-3.04464" z3="-0.070258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.686716" y3="-2.452199" z3="-1.724011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.291977" y3="-0.112885" z3="-0.520279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.827025" y3="-2.916231" z3="-1.732251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.367732" y3="-1.906854" z3="-1.737554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.356433" y3="-0.708317" z3="2.634047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.647,-1.9262,-.6519;-6.6936,-.6254,1.7121;1.5924,2.1787,1.0833;4.6397,1.4963,2.1785;5.4065,1.8805,.0814;-2.0848,-.5474,2.24;-3.4664,.4596,-2.1122;2.5885,.0144,.9843;-.6523,-.07,.5299;-2.6196,.2675,-1.1506;-5.3931,-.0889,-.4673;-7.6654,-.5383,-.9843;1.6777,-1.1263,.9926;.5146,-.1336,1.3393;1.5924,.9678,1.1435;3.8907,.0578,.4691;3.4754,-2.1731,-.6884;4.3336,-.9772,-.3033;4.7297,1.2725,.9471;-1.9186,-.2504,1.0478;5.7231,-1.004,-.7665;-3.0219,-.065,.0775;6.3257,-1.9952,-1.446;-4.4175,-.2398,.4998;-4.924,-.5324,1.7374;-6.7256,-.057,-.0515;-.6182,.2077,-.4445;-5.0453,.1883,-1.3967;-7.6387,-1.5535,-1.1195;-8.6132,-.2721,-.7425;1.9247,-1.8681,1.7565;.1955,-.2417,2.379;3.7184,-3.0446,-.0703;3.6867,-2.4522,-1.724;6.292,-.1129,-.5203;5.827,-2.9162,-1.7323;7.3677,-1.9069,-1.7376;-4.3564,-.7083,2.634;</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">0.4831704 0.0656109 0.0628229</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.648582" y3="-1.928748" z3="-0.652683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.694308" y3="-0.621367" z3="1.711207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.590852" y3="2.176464" z3="1.088061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.641827" y3="1.495078" z3="2.177105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.398366" y3="1.885497" z3="0.077293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086029" y3="-0.547204" z3="2.240218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.465726" y3="0.457431" z3="-2.112985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587942" y3="0.013021" z3="0.983457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.65239" y3="-0.072727" z3="0.530083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.619186" y3="0.265411" z3="-1.151052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392612" y3="-0.087859" z3="-0.467778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.665496" y3="-0.536225" z3="-0.984147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.678008" y3="-1.128525" z3="0.991443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514373" y3="-0.137008" z3="1.339726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.59142" y3="0.965434" z3="1.145404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889886" y3="0.057784" z3="0.46828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.477457" y3="-2.174419" z3="-0.687584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.334021" y3="-0.977169" z3="-0.30353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.727137" y3="1.274062" z3="0.944837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.918929" y3="-0.251569" z3="1.047796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.723252" y3="-1.001935" z3="-0.767301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.022035" y3="-0.066017" z3="0.077148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.32779" y3="-1.99309" z3="-1.445197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.417736" y3="-0.239595" z3="0.499718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.924646" y3="-0.530655" z3="1.737578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725065" y3="-0.054371" z3="-0.05189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.618044" y3="0.203993" z3="-0.444672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043561" y3="0.189346" z3="-1.396626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.641259" y3="-1.552001" z3="-1.115899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.612897" y3="-0.267545" z3="-0.743387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.925948" y3="-1.869937" z3="1.755449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.194714" y3="-0.246779" z3="2.379063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.720265" y3="-3.045074" z3="-0.068039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.689528" y3="-2.454949" z3="-1.722649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.290578" y3="-0.109191" z3="-0.523157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.830929" y3="-2.915842" z3="-1.729269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.369448" y3="-1.903077" z3="-1.73737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.357694" y3="-0.706262" z3="2.634657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6486,-1.9287,-.6527;-6.6943,-.6214,1.7112;1.5909,2.1765,1.0881;4.6418,1.4951,2.1771;5.3984,1.8855,.0773;-2.086,-.5472,2.2402;-3.4657,.4574,-2.113;2.5879,.013,.9835;-.6524,-.0727,.5301;-2.6192,.2654,-1.1511;-5.3926,-.0879,-.4678;-7.6655,-.5362,-.9841;1.678,-1.1285,.9914;.5144,-.137,1.3397;1.5914,.9654,1.1454;3.8899,.0578,.4683;3.4775,-2.1744,-.6876;4.334,-.9772,-.3035;4.7271,1.2741,.9448;-1.9189,-.2516,1.0478;5.7233,-1.0019,-.7673;-3.022,-.066,.0771;6.3278,-1.9931,-1.4452;-4.4177,-.2396,.4997;-4.9246,-.5307,1.7376;-6.7251,-.0544,-.0519;-.618,.204,-.4447;-5.0436,.1893,-1.3966;-7.6413,-1.552,-1.1159;-8.6129,-.2675,-.7434;1.9259,-1.8699,1.7554;.1947,-.2468,2.3791;3.7203,-3.0451,-.068;3.6895,-2.4549,-1.7226;6.2906,-.1092,-.5232;5.8309,-2.9158,-1.7293;7.3694,-1.9031,-1.7374;-4.3577,-.7063,2.6347;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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12.668214 5.533653 4.009250 3.025913 8.380742 9.400954 3.731683 6.572325 8.446876 11.157405 13.398600 4.412846 5.685076 4.959941 2.451713 2.534694 1.464808 3.017254 7.890536 0.000000 5.081052 4.057604 5.227753 8.098248 8.643585 2.405519 2.295112 5.683264 2.412553 1.334394 2.432500 4.786353 4.904617 3.755706 4.846548 6.924086 6.875578 7.422040 7.911913 1.481024 8.835671 0.000000 4.746284 13.469208 6.800086 5.303854 4.269104 9.298668 10.117508 4.889714 7.504162 9.232321 11.914407 14.076473 5.320260 6.707955 6.156077 3.716296 2.954871 2.512094 4.353003 8.789556 1.344395 9.666974 0.000000 6.401678 2.606959 6.502817 9.375415 10.052379 2.925888 2.866773 7.026902 3.769164 2.492961 1.381831 3.582986 6.179813 5.004182 6.162707 8.313003 8.215065 8.819437 9.279978 2.558236 10.248226 1.468563 11.060008 0.000000 7.132695 1.772181 7.085343 9.788472 10.731212 2.882823 4.234572 7.569892 4.463173 3.780615 2.297533 3.862652 6.671522 5.467739 6.711786 8.924873 8.898242 9.491491 9.851008 3.096453 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4830770 0.0656153 0.0628262</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.649482" y3="-1.930101" z3="-0.652753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.694885" y3="-0.618689" z3="1.71115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.589964" y3="2.175387" z3="1.089175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.642224" y3="1.49526" z3="2.176438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.39556" y3="1.887149" z3="0.075724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086198" y3="-0.548091" z3="2.24033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.46511" y3="0.456294" z3="-2.113305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587722" y3="0.012375" z3="0.983177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652432" y3="-0.07458" z3="0.530024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618889" y3="0.264017" z3="-1.15113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392599" y3="-0.087678" z3="-0.468002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.666132" y3="-0.534754" z3="-0.983934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.678326" y3="-1.129602" z3="0.991253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514267" y3="-0.138662" z3="1.3398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.590874" y3="0.964313" z3="1.145771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889555" y3="0.057797" z3="0.46806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.478573" y3="-2.174883" z3="-0.687327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.334381" y3="-0.977113" z3="-0.303427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.726145" y3="1.274782" z3="0.943992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.919028" y3="-0.252813" z3="1.047809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.723546" y3="-1.0009" z3="-0.767341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.022055" y3="-0.066885" z3="0.077147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.328901" y3="-1.991863" z3="-1.444843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.417932" y3="-0.239422" z3="0.499672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925149" y3="-0.529356" z3="1.737697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725115" y3="-0.053114" z3="-0.052099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.618042" y3="0.201818" z3="-0.444822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043173" y3="0.188681" z3="-1.397069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.643484" y3="-1.550804" z3="-1.114231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613218" y3="-0.264548" z3="-0.743502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.926668" y3="-1.870789" z3="1.755344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.194385" y3="-0.248866" z3="2.379016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.721643" y3="-3.045382" z3="-0.067654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.690848" y3="-2.455549" z3="-1.722329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.290221" y3="-0.107569" z3="-0.52379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.832869" y3="-2.915277" z3="-1.728212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.370393" y3="-1.901017" z3="-1.737346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358397" y3="-0.705188" z3="2.634845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6495,-1.9301,-.6528;-6.6949,-.6187,1.7111;1.59,2.1754,1.0892;4.6422,1.4953,2.1764;5.3956,1.8871,.0757;-2.0862,-.5481,2.2403;-3.4651,.4563,-2.1133;2.5877,.0124,.9832;-.6524,-.0746,.53;-2.6189,.264,-1.1511;-5.3926,-.0877,-.468;-7.6661,-.5348,-.9839;1.6783,-1.1296,.9913;.5143,-.1387,1.3398;1.5909,.9643,1.1458;3.8896,.0578,.4681;3.4786,-2.1749,-.6873;4.3344,-.9771,-.3034;4.7261,1.2748,.944;-1.919,-.2528,1.0478;5.7235,-1.0009,-.7673;-3.0221,-.0669,.0771;6.3289,-1.9919,-1.4448;-4.4179,-.2394,.4997;-4.9251,-.5294,1.7377;-6.7251,-.0531,-.0521;-.618,.2018,-.4448;-5.0432,.1887,-1.3971;-7.6435,-1.5508,-1.1142;-8.6132,-.2645,-.7435;1.9267,-1.8708,1.7553;.1944,-.2489,2.379;3.7216,-3.0454,-.0677;3.6908,-2.4555,-1.7223;6.2902,-.1076,-.5238;5.8329,-2.9153,-1.7282;7.3704,-1.901,-1.7373;-4.3584,-.7052,2.6348;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.771334 0.000000 4.460145 8.765411 0.000000 5.356671 11.541894 3.310741 0.000000 5.397701 12.455228 3.948763 2.265854 0.000000 4.922925 4.639505 4.717696 7.032143 8.160430 0.000000 5.829850 5.119911 6.226150 9.230938 9.238543 4.675931 0.000000 2.707356 9.332469 2.384403 2.800678 3.496026 4.872380 6.813373 0.000000 3.184451 6.180805 3.225421 5.762678 6.374400 2.281457 3.896175 3.272844 0.000000 4.825093 5.058217 5.136803 8.081610 8.268683 3.527787 1.295702 5.632707 2.609191 0.000000 7.281453 2.593573 7.503496 10.497449 10.980890 4.298759 2.591938 8.111810 4.844111 2.878163 0.000000 9.425356 2.865980 9.864986 12.868742 13.326525 6.444510 4.461640 10.455161 7.189980 5.112793 2.373818 0.000000 1.828767 8.419617 3.307620 4.132705 4.874095 4.008740 6.213557 1.459855 2.599661 4.999803 7.294725 9.569436 0.000000 2.910023 7.234653 2.564130 4.517709 5.434043 2.782267 5.302203 2.109315 1.421629 4.022878 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10.949533 2.567698 11.786481 1.368955 0.000000 8.603356 1.851981 8.683851 11.686755 12.275656 5.198056 3.890463 9.370434 6.100558 4.262574 1.396341 1.409186 8.536114 7.372473 8.463199 10.627986 10.441297 11.100874 11.570950 4.934385 12.505160 3.705340 13.270487 2.379550 2.582644 0.000000 3.119291 6.499959 3.335178 6.017839 6.266954 3.150855 3.309743 3.514540 1.013856 2.122764 4.783382 7.106951 3.017995 2.140776 2.826782 4.601361 4.742338 5.092775 5.624979 2.031551 6.462684 2.474658 7.353386 3.940295 4.883562 6.124995 0.000000 7.059382 3.611235 7.357100 10.405961 10.678064 4.745230 1.753537 7.995450 4.802250 2.437892 1.030358 2.752081 7.253999 6.203446 7.146903 9.126306 8.871884 9.512815 10.104443 3.991570 10.850525 2.514665 11.579341 2.042504 3.218114 2.167104 4.526449 0.000000 9.312145 3.122733 10.197846 13.078442 13.537067 6.568253 4.741877 10.560314 7.331960 5.342425 2.761311 1.024622 9.565910 8.635122 9.833962 11.751691 11.147730 12.018976 12.854103 6.255286 13.382833 4.997900 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7.233836 9.590500 11.697189 2.994435 4.551615 4.700024 3.153554 1.095831 2.169971 4.549315 6.392172 2.945689 7.373593 3.131189 8.628322 9.184590 10.866861 5.433178 9.436552 11.510656 12.662488 2.815124 5.123303 0.000000 2.363740 11.091722 5.810666 5.631553 4.999806 7.260533 7.735595 3.824565 5.441157 6.894569 9.470437 11.541909 3.629312 4.983499 4.932681 3.339790 1.093190 2.147834 4.700689 6.632979 2.675792 7.348939 2.692828 8.694873 9.482479 10.819134 5.221126 9.131313 11.386635 12.535894 3.943158 5.823722 1.756930 0.000000 4.987455 13.185946 5.468634 3.546292 2.266878 8.831694 9.900050 3.999229 7.022253 8.938896 11.682970 13.970468 4.960794 6.069232 5.101002 2.602750 3.493693 2.151737 2.551786 8.359592 1.085577 9.331734 2.097713 10.757759 11.448875 13.023994 6.915638 11.370849 14.020688 14.905885 5.229149 6.753181 3.928918 3.702194 0.000000 4.430340 13.192731 7.201026 6.009722 5.148662 9.168671 9.897889 5.143321 7.431576 9.048378 11.644509 13.727486 5.276775 6.738680 6.426937 4.176033 2.678495 2.834071 5.091376 8.653722 2.144776 9.475355 1.085836 10.826014 11.551628 12.988622 7.278573 11.315145 13.559162 14.720240 5.337090 7.468036 2.689174 2.190808 3.089179 0.000000 5.822887 14.538519 7.617063 5.856219 4.640839 10.347919 11.095332 5.825483 8.534785 10.238006 12.953509 15.117254 6.359241 7.718884 7.065785 4.562565 4.040272 3.482397 4.926187 9.837021 2.112634 10.707913 1.085595 12.113205 12.850592 14.315661 8.361077 12.592825 15.030883 16.097875 6.467916 8.436179 4.172627 3.721126 2.419906 1.841952 0.000000 6.957249 2.513936 6.787474 9.277030 10.411963 2.311538 4.969098 7.175756 4.308377 4.277716 3.328446 4.905682 6.270849 5.073554 6.355974 8.561881 8.637993 9.179966 9.450300 2.945140 10.644617 2.955514 11.511634 2.186195 1.075640 3.639536 4.929225 4.186198 5.055932 5.450771 6.452455 4.582739 8.835556 9.318749 11.123272 11.304099 12.574202 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4830710 0.0656131 0.0628241</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.650305" y3="-1.931397" z3="-0.652649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.695109" y3="-0.615976" z3="1.711305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.588993" y3="2.174357" z3="1.090037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.642123" y3="1.495483" z3="2.176052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.393355" y3="1.888708" z3="0.074828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086485" y3="-0.549285" z3="2.240088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.465049" y3="0.455092" z3="-2.113659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587531" y3="0.011804" z3="0.983003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652365" y3="-0.076619" z3="0.529793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618767" y3="0.262539" z3="-1.151599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392625" y3="-0.087839" z3="-0.468375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.666911" y3="-0.533238" z3="-0.98352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.678746" y3="-1.130596" z3="0.991293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514178" y3="-0.140303" z3="1.339885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.59031" y3="0.963267" z3="1.146192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889215" y3="0.05795" z3="0.467828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.47959" y3="-2.175149" z3="-0.687182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.3347" y3="-0.976872" z3="-0.303444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.725231" y3="1.27549" z3="0.943471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.919086" y3="-0.254273" z3="1.047513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.723869" y3="-0.999936" z3="-0.767339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.021982" y3="-0.067903" z3="0.07684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.329894" y3="-1.990771" z3="-1.444479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.417956" y3="-0.239397" z3="0.499353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925311" y3="-0.527686" z3="1.737687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725143" y3="-0.051949" z3="-0.052193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617811" y3="0.199689" z3="-0.445067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043228" y3="0.187895" z3="-1.397727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.645757" y3="-1.549526" z3="-1.112523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613607" y3="-0.261692" z3="-0.742918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.927541" y3="-1.871577" z3="1.75543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193963" y3="-0.250852" z3="2.378959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.723097" y3="-3.045537" z3="-0.067517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.691932" y3="-2.455788" z3="-1.72219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.290042" y3="-0.106184" z3="-0.524179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.834495" y3="-2.914654" z3="-1.727416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.371304" y3="-1.899322" z3="-1.737087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.35851" y3="-0.703576" z3="2.634817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6503,-1.9314,-.6526;-6.6951,-.616,1.7113;1.589,2.1744,1.09;4.6421,1.4955,2.1761;5.3934,1.8887,.0748;-2.0865,-.5493,2.2401;-3.465,.4551,-2.1137;2.5875,.0118,.983;-.6524,-.0766,.5298;-2.6188,.2625,-1.1516;-5.3926,-.0878,-.4684;-7.6669,-.5332,-.9835;1.6787,-1.1306,.9913;.5142,-.1403,1.3399;1.5903,.9633,1.1462;3.8892,.058,.4678;3.4796,-2.1751,-.6872;4.3347,-.9769,-.3034;4.7252,1.2755,.9435;-1.9191,-.2543,1.0475;5.7239,-.9999,-.7673;-3.022,-.0679,.0768;6.3299,-1.9908,-1.4445;-4.418,-.2394,.4994;-4.9253,-.5277,1.7377;-6.7251,-.0519,-.0522;-.6178,.1997,-.4451;-5.0432,.1879,-1.3977;-7.6458,-1.5495,-1.1125;-8.6136,-.2617,-.7429;1.9275,-1.8716,1.7554;.194,-.2509,2.379;3.7231,-3.0455,-.0675;3.6919,-2.4558,-1.7222;6.29,-.1062,-.5242;5.8345,-2.9147,-1.7274;7.3713,-1.8993,-1.7371;-4.3585,-.7036,2.6348;</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">0.4830669 0.0656119 0.0628227</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.6504" y3="-1.931817" z3="-0.652446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.695324" y3="-0.615158" z3="1.711226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.588632" y3="2.174062" z3="1.090038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.64191" y3="1.495721" z3="2.175831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.393193" y3="1.888658" z3="0.074563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.08659" y3="-0.549553" z3="2.240311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.464539" y3="0.454853" z3="-2.113541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587458" y3="0.011637" z3="0.983014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652391" y3="-0.077369" z3="0.529914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618425" y3="0.262193" z3="-1.151393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392568" y3="-0.088019" z3="-0.468526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.666925" y3="-0.532954" z3="-0.983717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.678853" y3="-1.130868" z3="0.99147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514152" y3="-0.14077" z3="1.340045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.590107" y3="0.962983" z3="1.14624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889098" y3="0.057919" z3="0.467782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.479724" y3="-2.175261" z3="-0.687142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.334695" y3="-0.976853" z3="-0.303477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.725077" y3="1.27556" z3="0.943289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.91913" y3="-0.254692" z3="1.047708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.723834" y3="-0.999615" z3="-0.767496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.021905" y3="-0.068162" z3="0.076994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.330064" y3="-1.990318" z3="-1.444639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.417972" y3="-0.239294" z3="0.499358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925514" y3="-0.527001" z3="1.737742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725123" y3="-0.051691" z3="-0.052388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617809" y3="0.199008" z3="-0.444924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043206" y3="0.187666" z3="-1.397889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.646054" y3="-1.549298" z3="-1.112336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613547" y3="-0.261126" z3="-0.743126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.927831" y3="-1.871783" z3="1.755611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193929" y3="-0.251272" z3="2.37912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.723439" y3="-3.045616" z3="-0.067514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692011" y3="-2.455844" z3="-1.722175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.28982" y3="-0.105731" z3="-0.524378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.834872" y3="-2.914318" z3="-1.727534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.371452" y3="-1.898641" z3="-1.737255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358817" y3="-0.702851" z3="2.63495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6504,-1.9318,-.6524;-6.6953,-.6152,1.7112;1.5886,2.1741,1.09;4.6419,1.4957,2.1758;5.3932,1.8887,.0746;-2.0866,-.5496,2.2403;-3.4645,.4549,-2.1135;2.5875,.0116,.983;-.6524,-.0774,.5299;-2.6184,.2622,-1.1514;-5.3926,-.088,-.4685;-7.6669,-.533,-.9837;1.6789,-1.1309,.9915;.5142,-.1408,1.34;1.5901,.963,1.1462;3.8891,.0579,.4678;3.4797,-2.1753,-.6871;4.3347,-.9769,-.3035;4.7251,1.2756,.9433;-1.9191,-.2547,1.0477;5.7238,-.9996,-.7675;-3.0219,-.0682,.077;6.3301,-1.9903,-1.4446;-4.418,-.2393,.4994;-4.9255,-.527,1.7377;-6.7251,-.0517,-.0524;-.6178,.199,-.4449;-5.0432,.1877,-1.3979;-7.6461,-1.5493,-1.1123;-8.6135,-.2611,-.7431;1.9278,-1.8718,1.7556;.1939,-.2513,2.3791;3.7234,-3.0456,-.0675;3.692,-2.4558,-1.7222;6.2898,-.1057,-.5244;5.8349,-2.9143,-1.7275;7.3715,-1.8986,-1.7373;-4.3588,-.7029,2.6349;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.950260 2.567556 11.787997 1.368930 0.000000 8.604901 1.851680 8.682029 11.686268 12.273330 5.198108 3.890545 9.370178 6.100640 4.262781 1.396493 1.409248 8.537041 7.372510 8.462228 10.627524 10.442766 11.101285 11.569789 4.934469 12.505457 3.705514 13.271569 2.379614 2.582455 0.000000 3.119014 6.499849 3.335465 6.017845 6.265534 3.150897 3.309624 3.513951 1.013849 2.122630 4.783437 7.107468 3.017690 2.140770 2.826721 4.600559 4.741898 5.092146 5.624280 2.031560 6.461979 2.474562 7.352925 3.940180 4.883385 6.125048 0.000000 7.060613 3.611179 7.356414 10.405958 10.676138 4.745690 1.753778 7.995419 4.802700 2.438417 1.030423 2.752223 7.254906 6.203900 7.146646 9.125986 8.872932 9.513090 10.103662 3.992052 10.850631 2.515231 11.580029 2.042733 3.218195 2.167142 4.526855 0.000000 9.315679 3.122340 10.197710 13.079688 13.536995 6.568666 4.743850 10.561808 7.333137 5.344163 2.761889 1.024663 9.568437 8.636382 9.834602 11.753283 11.151483 12.021660 12.854972 6.256154 13.385626 4.999103 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4830803 0.0656125 0.0628230</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.650519" y3="-1.931892" z3="-0.652476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.695254" y3="-0.615183" z3="1.71132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.588503" y3="2.173999" z3="1.089926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.641821" y3="1.495801" z3="2.175847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.393128" y3="1.888797" z3="0.074615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086565" y3="-0.549548" z3="2.240182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.464763" y3="0.455074" z3="-2.113585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587463" y3="0.011622" z3="0.982978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.65236" y3="-0.077616" z3="0.529763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618573" y3="0.262323" z3="-1.151523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392652" y3="-0.08805" z3="-0.468519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.667082" y3="-0.532889" z3="-0.983558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.67892" y3="-1.130918" z3="0.991446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514156" y3="-0.140898" z3="1.339954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.590054" y3="0.962927" z3="1.146176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889116" y3="0.057947" z3="0.467779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.479844" y3="-2.175269" z3="-0.687121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.334776" y3="-0.976829" z3="-0.30345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.725029" y3="1.275641" z3="0.94331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.919126" y3="-0.254726" z3="1.047569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.723945" y3="-0.999625" z3="-0.767394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.021938" y3="-0.068113" z3="0.076889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.330164" y3="-1.990337" z3="-1.444536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.417975" y3="-0.239247" z3="0.499309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925439" y3="-0.526961" z3="1.737718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725181" y3="-0.051743" z3="-0.052264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617746" y3="0.198876" z3="-0.44504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043436" y3="0.187702" z3="-1.397897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.646318" y3="-1.549229" z3="-1.112221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613666" y3="-0.260956" z3="-0.742938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.927924" y3="-1.871828" z3="1.755583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193902" y3="-0.251386" z3="2.379023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.72358" y3="-3.045601" z3="-0.06747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692178" y3="-2.455857" z3="-1.722142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.289941" y3="-0.105766" z3="-0.524222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.834942" y3="-2.914305" z3="-1.727483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.371565" y3="-1.89869" z3="-1.737117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358687" y3="-0.702867" z3="2.634882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6505,-1.9319,-.6525;-6.6953,-.6152,1.7113;1.5885,2.174,1.0899;4.6418,1.4958,2.1758;5.3931,1.8888,.0746;-2.0866,-.5495,2.2402;-3.4648,.4551,-2.1136;2.5875,.0116,.983;-.6524,-.0776,.5298;-2.6186,.2623,-1.1515;-5.3927,-.0881,-.4685;-7.6671,-.5329,-.9836;1.6789,-1.1309,.9914;.5142,-.1409,1.34;1.5901,.9629,1.1462;3.8891,.0579,.4678;3.4798,-2.1753,-.6871;4.3348,-.9768,-.3034;4.725,1.2756,.9433;-1.9191,-.2547,1.0476;5.7239,-.9996,-.7674;-3.0219,-.0681,.0769;6.3302,-1.9903,-1.4445;-4.418,-.2392,.4993;-4.9254,-.527,1.7377;-6.7252,-.0517,-.0523;-.6177,.1989,-.445;-5.0434,.1877,-1.3979;-7.6463,-1.5492,-1.1122;-8.6137,-.261,-.7429;1.9279,-1.8718,1.7556;.1939,-.2514,2.379;3.7236,-3.0456,-.0675;3.6922,-2.4559,-1.7221;6.2899,-.1058,-.5242;5.8349,-2.9143,-1.7275;7.3716,-1.8987,-1.7371;-4.3587,-.7029,2.6349;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.773436 0.000000 4.460735 8.762779 0.000000 5.356900 11.541287 3.310880 0.000000 5.397542 12.453020 3.948084 2.265852 0.000000 4.923834 4.639399 4.716664 7.032692 8.159719 0.000000 5.830828 5.119709 6.225165 9.230332 9.236126 4.675893 0.000000 2.707365 9.332321 2.384373 2.801090 3.495807 4.872577 6.812841 0.000000 3.184224 6.180747 3.225681 5.763123 6.373528 2.281490 3.896236 3.272586 0.000000 4.825844 5.058183 5.135960 8.081224 8.266571 3.527865 1.295667 5.632208 2.609267 0.000000 7.282846 2.593519 7.502142 10.497233 10.978887 4.298867 2.591906 8.111659 4.844280 2.878327 0.000000 9.427858 2.865936 9.863692 12.868819 13.324916 6.444761 4.462344 10.455594 7.190531 5.113513 2.374064 0.000000 1.828892 8.420867 3.307621 4.132946 4.873870 4.009514 6.214021 1.459768 2.599512 5.000188 7.295629 9.571104 0.000000 2.910114 7.234532 2.564271 4.518309 5.433702 2.782292 5.302255 2.109336 1.421680 4.022939 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12.669977 5.533842 4.007594 3.026781 8.381655 9.400039 3.731479 6.571908 8.446163 11.157913 13.400902 4.412820 5.685088 4.960082 2.451675 2.534674 1.464771 3.016815 7.890849 0.000000 5.083060 4.057573 5.225847 8.098435 8.639609 2.405523 2.295211 5.682670 2.412486 1.334499 2.432725 4.787267 4.905511 3.755608 4.845296 6.923247 6.877281 7.422376 7.910237 1.480959 8.835780 0.000000 4.746563 13.472639 6.800628 5.301965 4.270075 9.300233 10.117720 4.889629 7.504132 9.232564 11.916196 14.080467 5.320402 6.708187 6.156476 3.716334 2.955030 2.512140 4.352572 8.790547 1.344446 9.668066 0.000000 6.404551 2.606971 6.500028 9.375557 10.048218 2.926158 2.866689 7.026595 3.769205 2.492923 1.381864 3.583548 6.181375 5.004225 6.161175 8.312465 8.217745 8.820380 9.278283 2.558335 10.248963 1.468552 11.061977 0.000000 7.136531 1.772210 7.081402 9.788563 10.727284 2.883086 4.234441 7.569901 4.463213 3.780517 2.297480 3.862899 6.673772 5.467764 6.709794 8.924754 8.901996 9.493172 9.849466 3.096503 10.950268 2.567529 11.787994 1.368925 0.000000 8.605089 1.851645 8.681927 11.686235 12.273353 5.198065 3.890531 9.370223 6.100703 4.262773 1.396503 1.409251 8.537145 7.372531 8.462207 10.627594 10.442937 11.101420 11.569806 4.934470 12.505623 3.705530 13.271722 2.379619 2.582429 0.000000 3.119011 6.499899 3.335381 6.017816 6.265500 3.150870 3.309861 3.513925 1.013848 2.122840 4.783576 7.107645 3.017701 2.140760 2.826681 4.600533 4.741879 5.092132 5.624250 2.031558 6.461994 2.474638 7.352898 3.940239 4.883389 6.125180 0.000000 7.060974 3.611143 7.356442 10.406102 10.676323 4.745760 1.753826 7.995636 4.802896 2.438488 1.030404 2.752171 7.255190 6.204081 7.146780 9.126229 8.873282 9.513401 10.103848 3.992162 10.850980 2.515330 11.580363 2.042761 3.218189 2.167101 4.527117 0.000000 9.316060 3.122395 10.197735 13.079830 13.537200 6.568777 4.743982 10.562027 7.333295 5.344295 2.761957 1.024662 9.568723 8.636544 9.834728 11.753538 11.151866 12.021996 12.855167 6.256290 13.385997 4.999258 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4830757 0.0656114 0.0628224</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.650574" y3="-1.931979" z3="-0.652453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.695253" y3="-0.615365" z3="1.711313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.588377" y3="2.173961" z3="1.089735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.641605" y3="1.495971" z3="2.175769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.393209" y3="1.888761" z3="0.074607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086572" y3="-0.549436" z3="2.240207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.464815" y3="0.45526" z3="-2.113517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587455" y3="0.011621" z3="0.982936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652363" y3="-0.077845" z3="0.529696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.61861" y3="0.262462" z3="-1.151488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392681" y3="-0.08795" z3="-0.468458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.667076" y3="-0.532829" z3="-0.983548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.678961" y3="-1.130953" z3="0.991452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514154" y3="-0.14098" z3="1.3399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.589995" y3="0.962894" z3="1.146054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889117" y3="0.057961" z3="0.467742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.479896" y3="-2.175304" z3="-0.68709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.334804" y3="-0.976825" z3="-0.303456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.724984" y3="1.275691" z3="0.943264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.91914" y3="-0.254709" z3="1.047571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.723986" y3="-0.999633" z3="-0.767367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.021959" y3="-0.068034" z3="0.076915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.33021" y3="-1.990349" z3="-1.444494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.417985" y3="-0.23921" z3="0.499342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925435" y3="-0.527059" z3="1.737722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725206" y3="-0.051749" z3="-0.052186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.61777" y3="0.198786" z3="-0.445069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043532" y3="0.187881" z3="-1.397808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.646278" y3="-1.549151" z3="-1.112316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613669" y3="-0.260936" z3="-0.742931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.928003" y3="-1.871841" z3="1.755598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193918" y3="-0.251412" z3="2.378981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.72367" y3="-3.045596" z3="-0.067398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.69225" y3="-2.455921" z3="-1.722098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.289973" y3="-0.105772" z3="-0.524183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.834982" y3="-2.914305" z3="-1.72747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.37162" y3="-1.898712" z3="-1.737045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358691" y3="-0.703014" z3="2.63488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6506,-1.932,-.6525;-6.6953,-.6154,1.7113;1.5884,2.174,1.0897;4.6416,1.496,2.1758;5.3932,1.8888,.0746;-2.0866,-.5494,2.2402;-3.4648,.4553,-2.1135;2.5875,.0116,.9829;-.6524,-.0778,.5297;-2.6186,.2625,-1.1515;-5.3927,-.088,-.4685;-7.6671,-.5328,-.9835;1.679,-1.131,.9915;.5142,-.141,1.3399;1.59,.9629,1.1461;3.8891,.058,.4677;3.4799,-2.1753,-.6871;4.3348,-.9768,-.3035;4.725,1.2757,.9433;-1.9191,-.2547,1.0476;5.724,-.9996,-.7674;-3.022,-.068,.0769;6.3302,-1.9903,-1.4445;-4.418,-.2392,.4993;-4.9254,-.5271,1.7377;-6.7252,-.0517,-.0522;-.6178,.1988,-.4451;-5.0435,.1879,-1.3978;-7.6463,-1.5492,-1.1123;-8.6137,-.2609,-.7429;1.928,-1.8718,1.7556;.1939,-.2514,2.379;3.7237,-3.0456,-.0674;3.6923,-2.4559,-1.7221;6.29,-.1058,-.5242;5.835,-2.9143,-1.7275;7.3716,-1.8987,-1.737;-4.3587,-.703,2.6349;</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">0.4830771 0.0656111 0.0628225</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.650723" y3="-1.932178" z3="-0.652445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.69527" y3="-0.615436" z3="1.711342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.588126" y3="2.173842" z3="1.089432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.641416" y3="1.496144" z3="2.175677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.393161" y3="1.888808" z3="0.074542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086597" y3="-0.54938" z3="2.240187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.464899" y3="0.455498" z3="-2.113472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587431" y3="0.011582" z3="0.982863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652381" y3="-0.078266" z3="0.529549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618685" y3="0.262592" z3="-1.151482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392744" y3="-0.087807" z3="-0.468383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.667138" y3="-0.532668" z3="-0.983455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.679027" y3="-1.131066" z3="0.991421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514133" y3="-0.141183" z3="1.33978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.589874" y3="0.96278" z3="1.145868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889113" y3="0.057975" z3="0.467699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.480052" y3="-2.175377" z3="-0.687035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.334874" y3="-0.976816" z3="-0.303445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.724888" y3="1.275778" z3="0.943192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.919174" y3="-0.254787" z3="1.047518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.724074" y3="-0.999572" z3="-0.767308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.022013" y3="-0.067993" z3="0.076905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.330368" y3="-1.99028" z3="-1.444381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.418026" y3="-0.239164" z3="0.499373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925446" y3="-0.527133" z3="1.73774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725254" y3="-0.051666" z3="-0.052067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617822" y3="0.198536" z3="-0.445172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.04364" y3="0.188105" z3="-1.397703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.646386" y3="-1.548983" z3="-1.112273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613721" y3="-0.260728" z3="-0.742857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.92812" y3="-1.871901" z3="1.755602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193905" y3="-0.251553" z3="2.37887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.723887" y3="-3.04561" z3="-0.067286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692455" y3="-2.456032" z3="-1.722021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.290006" y3="-0.105676" z3="-0.524122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.835194" y3="-2.914265" z3="-1.727354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.371789" y3="-1.898608" z3="-1.736882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358708" y3="-0.703131" z3="2.634891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6507,-1.9322,-.6524;-6.6953,-.6154,1.7113;1.5881,2.1738,1.0894;4.6414,1.4961,2.1757;5.3932,1.8888,.0745;-2.0866,-.5494,2.2402;-3.4649,.4555,-2.1135;2.5874,.0116,.9829;-.6524,-.0783,.5295;-2.6187,.2626,-1.1515;-5.3927,-.0878,-.4684;-7.6671,-.5327,-.9835;1.679,-1.1311,.9914;.5141,-.1412,1.3398;1.5899,.9628,1.1459;3.8891,.058,.4677;3.4801,-2.1754,-.687;4.3349,-.9768,-.3034;4.7249,1.2758,.9432;-1.9192,-.2548,1.0475;5.7241,-.9996,-.7673;-3.022,-.068,.0769;6.3304,-1.9903,-1.4444;-4.418,-.2392,.4994;-4.9254,-.5271,1.7377;-6.7253,-.0517,-.0521;-.6178,.1985,-.4452;-5.0436,.1881,-1.3977;-7.6464,-1.549,-1.1123;-8.6137,-.2607,-.7429;1.9281,-1.8719,1.7556;.1939,-.2516,2.3789;3.7239,-3.0456,-.0673;3.6925,-2.456,-1.722;6.29,-.1057,-.5241;5.8352,-2.9143,-1.7274;7.3718,-1.8986,-1.7369;-4.3587,-.7031,2.6349;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.773647 0.000000 4.460656 8.762504 0.000000 5.356856 11.541006 3.310859 0.000000 5.397619 12.453132 3.948358 2.265849 0.000000 4.924124 4.639387 4.716329 7.032388 8.159752 0.000000 5.831397 5.119707 6.224497 9.229957 9.236179 4.675879 0.000000 2.707371 9.332329 2.384394 2.800997 3.495876 4.872584 6.812859 0.000000 3.184083 6.180751 3.225730 5.763055 6.373774 2.281491 3.896245 3.272606 0.000000 4.826374 5.058185 5.135351 8.080885 8.266643 3.527865 1.295654 5.632235 2.609291 0.000000 7.283269 2.593485 7.501626 10.496872 10.978958 4.298838 2.591927 8.111669 4.844275 2.878334 0.000000 9.428188 2.865887 9.863163 12.868439 13.324951 6.444734 4.462312 10.455563 7.190444 5.113468 2.374041 0.000000 1.828901 8.420986 3.307610 4.132849 4.873920 4.009700 6.214300 1.459766 2.599457 5.000464 7.295845 9.571260 0.000000 2.910061 7.234533 2.564268 4.518189 5.433838 2.782293 5.302233 2.109334 1.421685 4.022930 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10.950376 2.567537 11.788132 1.368924 0.000000 8.605449 1.851579 8.681485 11.685878 12.273444 5.198008 3.890568 9.370228 6.100718 4.262790 1.396498 1.409253 8.537324 7.372515 8.462003 10.627650 10.443256 11.101600 11.569719 4.934445 12.505832 3.705522 13.272001 2.379609 2.582399 0.000000 3.119166 6.499883 3.335123 6.017659 6.265703 3.150845 3.309850 3.513955 1.013851 2.122835 4.783556 7.107550 3.017806 2.140743 2.826552 4.600603 4.741996 5.092223 5.624283 2.031537 6.462110 2.474618 7.353004 3.940216 4.883373 6.125182 0.000000 7.061550 3.611055 7.355903 10.405783 10.676455 4.745759 1.753923 7.995717 4.802958 2.438561 1.030358 2.752065 7.255506 6.204118 7.146564 9.126375 8.873805 9.513725 10.103809 3.992186 10.851342 2.515359 11.580829 2.042756 3.218158 2.167038 4.527172 0.000000 9.316357 3.122328 10.197212 13.079507 13.537234 6.568824 4.743962 10.562005 7.333123 5.344260 2.761980 1.024656 9.568882 8.636466 9.834463 11.753568 11.152167 12.022153 12.855063 6.256245 13.386188 4.999230 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4830821 0.0656100 0.0628223</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.650799" y3="-1.932309" z3="-0.652409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.695299" y3="-0.615454" z3="1.711324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.588015" y3="2.173772" z3="1.089345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.641306" y3="1.496263" z3="2.175576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.393041" y3="1.888892" z3="0.074429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.08661" y3="-0.549396" z3="2.240206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.464909" y3="0.455612" z3="-2.113423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587414" y3="0.011555" z3="0.982823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.65239" y3="-0.078475" z3="0.529509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618696" y3="0.262643" z3="-1.151441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392752" y3="-0.087708" z3="-0.46835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.667153" y3="-0.532543" z3="-0.983449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.679063" y3="-1.131139" z3="0.991423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514126" y3="-0.141294" z3="1.339747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.589815" y3="0.96271" z3="1.145795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889095" y3="0.057992" z3="0.467653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.48014" y3="-2.175429" z3="-0.686985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.334904" y3="-0.976813" z3="-0.303446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.724799" y3="1.275855" z3="0.943099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.919186" y3="-0.25485" z3="1.047525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.724105" y3="-0.999531" z3="-0.767307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.022029" y3="-0.067991" z3="0.076929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.330444" y3="-1.990247" z3="-1.444328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.418046" y3="-0.239164" z3="0.499396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925472" y3="-0.527216" z3="1.737743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725264" y3="-0.051582" z3="-0.05204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617855" y3="0.198407" z3="-0.445191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043625" y3="0.188249" z3="-1.397651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.646424" y3="-1.548856" z3="-1.112284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613733" y3="-0.260591" z3="-0.742852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.928192" y3="-1.871931" z3="1.755635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193899" y3="-0.251644" z3="2.378839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.724015" y3="-3.045624" z3="-0.067196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692558" y3="-2.456123" z3="-1.721957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.289998" y3="-0.105595" z3="-0.524178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.835313" y3="-2.914272" z3="-1.72725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.371858" y3="-1.89854" z3="-1.736841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358746" y3="-0.703253" z3="2.634892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6508,-1.9323,-.6524;-6.6953,-.6155,1.7113;1.588,2.1738,1.0893;4.6413,1.4963,2.1756;5.393,1.8889,.0744;-2.0866,-.5494,2.2402;-3.4649,.4556,-2.1134;2.5874,.0116,.9828;-.6524,-.0785,.5295;-2.6187,.2626,-1.1514;-5.3928,-.0877,-.4683;-7.6672,-.5325,-.9834;1.6791,-1.1311,.9914;.5141,-.1413,1.3397;1.5898,.9627,1.1458;3.8891,.058,.4677;3.4801,-2.1754,-.687;4.3349,-.9768,-.3034;4.7248,1.2759,.9431;-1.9192,-.2549,1.0475;5.7241,-.9995,-.7673;-3.022,-.068,.0769;6.3304,-1.9902,-1.4443;-4.418,-.2392,.4994;-4.9255,-.5272,1.7377;-6.7253,-.0516,-.052;-.6179,.1984,-.4452;-5.0436,.1882,-1.3977;-7.6464,-1.5489,-1.1123;-8.6137,-.2606,-.7429;1.9282,-1.8719,1.7556;.1939,-.2516,2.3788;3.724,-3.0456,-.0672;3.6926,-2.4561,-1.722;6.29,-.1056,-.5242;5.8353,-2.9143,-1.7272;7.3719,-1.8985,-1.7368;-4.3587,-.7033,2.6349;</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">0.4830819 0.0656096 0.0628225</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.650865" y3="-1.932414" z3="-0.652386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.695317" y3="-0.615392" z3="1.711338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.587921" y3="2.173708" z3="1.089249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.64128" y3="1.49631" z3="2.175535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.392952" y3="1.888944" z3="0.074365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086624" y3="-0.549458" z3="2.240191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.464931" y3="0.455664" z3="-2.113411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587402" y3="0.011525" z3="0.982806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.6524" y3="-0.078641" z3="0.529462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618717" y3="0.262645" z3="-1.151436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392766" y3="-0.087665" z3="-0.468338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.667186" y3="-0.53245" z3="-0.983419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.679088" y3="-1.131203" z3="0.991423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514113" y3="-0.141388" z3="1.339711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.589767" y3="0.962646" z3="1.145738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889084" y3="0.057997" z3="0.467638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.480216" y3="-2.175463" z3="-0.686954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.33493" y3="-0.976808" z3="-0.303437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.724748" y3="1.275895" z3="0.943057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.919199" y3="-0.254933" z3="1.047505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.724131" y3="-0.999479" z3="-0.767296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.022047" y3="-0.068017" z3="0.076926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.330512" y3="-1.99019" z3="-1.444287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.418066" y3="-0.239165" z3="0.499402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925489" y3="-0.527216" z3="1.737752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725275" y3="-0.051504" z3="-0.052024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617882" y3="0.19831" z3="-0.44522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043608" y3="0.188313" z3="-1.397631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.646493" y3="-1.548767" z3="-1.112239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613757" y3="-0.260466" z3="-0.742821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.928233" y3="-1.871962" z3="1.755661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193882" y3="-0.251721" z3="2.378804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.724124" y3="-3.045642" z3="-0.067155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692643" y3="-2.456168" z3="-1.721923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.289988" y3="-0.105513" z3="-0.524192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.835424" y3="-2.914249" z3="-1.727175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.371922" y3="-1.898447" z3="-1.736806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358761" y3="-0.703254" z3="2.6349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6509,-1.9324,-.6524;-6.6953,-.6154,1.7113;1.5879,2.1737,1.0892;4.6413,1.4963,2.1755;5.393,1.8889,.0744;-2.0866,-.5495,2.2402;-3.4649,.4557,-2.1134;2.5874,.0115,.9828;-.6524,-.0786,.5295;-2.6187,.2626,-1.1514;-5.3928,-.0877,-.4683;-7.6672,-.5324,-.9834;1.6791,-1.1312,.9914;.5141,-.1414,1.3397;1.5898,.9626,1.1457;3.8891,.058,.4676;3.4802,-2.1755,-.687;4.3349,-.9768,-.3034;4.7247,1.2759,.9431;-1.9192,-.2549,1.0475;5.7241,-.9995,-.7673;-3.022,-.068,.0769;6.3305,-1.9902,-1.4443;-4.4181,-.2392,.4994;-4.9255,-.5272,1.7378;-6.7253,-.0515,-.052;-.6179,.1983,-.4452;-5.0436,.1883,-1.3976;-7.6465,-1.5488,-1.1122;-8.6138,-.2605,-.7428;1.9282,-1.872,1.7557;.1939,-.2517,2.3788;3.7241,-3.0456,-.0672;3.6926,-2.4562,-1.7219;6.29,-.1055,-.5242;5.8354,-2.9142,-1.7272;7.3719,-1.8984,-1.7368;-4.3588,-.7033,2.6349;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.773853 0.000000 4.460661 8.762312 0.000000 5.356852 11.540936 3.310874 0.000000 5.397607 12.453017 3.948334 2.265853 0.000000 4.924266 4.639406 4.716204 7.032357 8.159698 0.000000 5.831714 5.119694 6.224148 9.229771 9.235949 4.675880 0.000000 2.707370 9.332345 2.384392 2.801001 3.495866 4.872600 6.812822 0.000000 3.184065 6.180759 3.225752 5.763079 6.373758 2.281504 3.896228 3.272608 0.000000 4.826662 5.058172 5.135040 8.080731 8.266455 3.527856 1.295658 5.632204 2.609272 0.000000 7.283523 2.593477 7.501325 10.496720 10.978763 4.298832 2.591914 8.111642 4.844250 2.878314 0.000000 9.428445 2.865854 9.862873 12.868302 13.324762 6.444736 4.462309 10.455550 7.190409 5.113458 2.374053 0.000000 1.828891 8.421105 3.307615 4.132860 4.873918 4.009793 6.214425 1.459773 2.599448 5.000579 7.295957 9.571382 0.000000 2.910057 7.234548 2.564266 4.518203 5.433822 2.782305 5.302199 2.109333 1.421687 4.022895 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12.670195 5.533905 4.007715 3.026725 8.381849 9.400443 3.731495 6.571885 8.446516 11.158233 13.401201 4.412801 5.685075 4.960101 2.451676 2.534669 1.464773 3.016853 7.891029 0.000000 5.083698 4.057565 5.225126 8.098016 8.639556 2.405518 2.295205 5.682681 2.412495 1.334499 2.432695 4.787206 4.905848 3.755588 4.844941 6.923314 6.877810 7.422647 7.910064 1.480958 8.836060 0.000000 4.746529 13.472946 6.800663 5.302103 4.270013 9.300498 10.118332 4.889634 7.504050 9.233078 11.916683 14.080944 5.320365 6.708145 6.156472 3.716329 2.955007 2.512137 4.352609 8.790784 1.344442 9.668465 0.000000 6.405126 2.606954 6.499366 9.375129 10.048163 2.926132 2.866713 7.026599 3.769206 2.492937 1.381851 3.583512 6.181675 5.004205 6.160856 8.312524 8.218245 8.820635 9.278107 2.558320 10.249232 1.468552 11.062366 0.000000 7.136931 1.772220 7.080965 9.788227 10.727298 2.883071 4.234470 7.569922 4.463236 3.780541 2.297474 3.862861 6.673998 5.467777 6.709600 8.924818 8.902349 9.493364 9.849357 3.096508 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4830840 0.0656092 0.0628224</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.651109" y3="-1.932861" z3="-0.652235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.69537" y3="-0.615398" z3="1.71135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.587545" y3="2.173474" z3="1.088894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.641048" y3="1.49664" z3="2.175237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.392553" y3="1.889211" z3="0.073996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086657" y3="-0.54966" z3="2.240168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.464989" y3="0.456132" z3="-2.113267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587351" y3="0.011431" z3="0.982705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652418" y3="-0.079332" z3="0.529308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618765" y3="0.262842" z3="-1.151352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392826" y3="-0.087446" z3="-0.468274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.667298" y3="-0.532037" z3="-0.983355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.679209" y3="-1.131437" z3="0.991466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514083" y3="-0.141756" z3="1.339611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.589572" y3="0.962417" z3="1.145516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889023" y3="0.05804" z3="0.467515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.480497" y3="-2.175636" z3="-0.686778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.335025" y3="-0.976801" z3="-0.303424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.724499" y3="1.276121" z3="0.942777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.919233" y3="-0.255218" z3="1.047463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.724231" y3="-0.999325" z3="-0.767283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.022094" y3="-0.068043" z3="0.076949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.33077" y3="-1.99005" z3="-1.444114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.41812" y3="-0.239161" z3="0.499424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925535" y3="-0.527371" z3="1.737742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725327" y3="-0.051265" z3="-0.051924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617944" y3="0.197914" z3="-0.445294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.04365" y3="0.188703" z3="-1.397522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.64669" y3="-1.548345" z3="-1.112267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613841" y3="-0.260008" z3="-0.742693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.928463" y3="-1.872051" z3="1.755809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193837" y3="-0.252005" z3="2.378708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.724545" y3="-3.045698" z3="-0.06687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692959" y3="-2.456443" z3="-1.721712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.289951" y3="-0.105233" z3="-0.524326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.835831" y3="-2.914235" z3="-1.726849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.372165" y3="-1.898188" z3="-1.736649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358798" y3="-0.703548" z3="2.634858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6511,-1.9329,-.6522;-6.6954,-.6154,1.7113;1.5875,2.1735,1.0889;4.641,1.4966,2.1752;5.3926,1.8892,.074;-2.0867,-.5497,2.2402;-3.465,.4561,-2.1133;2.5874,.0114,.9827;-.6524,-.0793,.5293;-2.6188,.2628,-1.1514;-5.3928,-.0874,-.4683;-7.6673,-.532,-.9834;1.6792,-1.1314,.9915;.5141,-.1418,1.3396;1.5896,.9624,1.1455;3.889,.058,.4675;3.4805,-2.1756,-.6868;4.335,-.9768,-.3034;4.7245,1.2761,.9428;-1.9192,-.2552,1.0475;5.7242,-.9993,-.7673;-3.0221,-.068,.0769;6.3308,-1.9901,-1.4441;-4.4181,-.2392,.4994;-4.9255,-.5274,1.7377;-6.7253,-.0513,-.0519;-.6179,.1979,-.4453;-5.0437,.1887,-1.3975;-7.6467,-1.5483,-1.1123;-8.6138,-.26,-.7427;1.9285,-1.8721,1.7558;.1938,-.252,2.3787;3.7245,-3.0457,-.0669;3.693,-2.4564,-1.7217;6.29,-.1052,-.5243;5.8358,-2.9142,-1.7268;7.3722,-1.8982,-1.7366;-4.3588,-.7035,2.6349;</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">0.4830843 0.0656078 0.0628228</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.650899" y3="-1.932495" z3="-0.652335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.695323" y3="-0.615413" z3="1.71134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.587872" y3="2.173676" z3="1.089182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.641258" y3="1.496375" z3="2.175466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.392866" y3="1.888999" z3="0.074271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086623" y3="-0.549551" z3="2.24018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.464937" y3="0.455779" z3="-2.113372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587394" y3="0.011513" z3="0.982796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652402" y3="-0.078736" z3="0.529446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.61872" y3="0.262694" z3="-1.15141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392773" y3="-0.087629" z3="-0.468332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.667205" y3="-0.532361" z3="-0.983419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.679107" y3="-1.131237" z3="0.991448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514109" y3="-0.141433" z3="1.339704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.58974" y3="0.962615" z3="1.145703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.88907" y3="0.058008" z3="0.467613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.480258" y3="-2.175498" z3="-0.686908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.33494" y3="-0.97681" z3="-0.303433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.724705" y3="1.27594" z3="0.942991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.9192" y3="-0.255004" z3="1.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.724138" y3="-0.999454" z3="-0.767305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.02205" y3="-0.068033" z3="0.076934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.330546" y3="-1.990175" z3="-1.44426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.418073" y3="-0.239182" z3="0.499401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925495" y3="-0.527276" z3="1.737742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725281" y3="-0.051456" z3="-0.052016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617892" y3="0.198273" z3="-0.44522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043598" y3="0.188392" z3="-1.397617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.64651" y3="-1.548673" z3="-1.112284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613773" y3="-0.260393" z3="-0.742788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.928267" y3="-1.871961" z3="1.755714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193874" y3="-0.251747" z3="2.378798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.724192" y3="-3.045654" z3="-0.067087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692682" y3="-2.456227" z3="-1.721871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.289971" y3="-0.105461" z3="-0.524244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.835486" y3="-2.914263" z3="-1.7271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.371949" y3="-1.89841" z3="-1.736795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358758" y3="-0.703354" z3="2.634877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6509,-1.9325,-.6523;-6.6953,-.6154,1.7113;1.5879,2.1737,1.0892;4.6413,1.4964,2.1755;5.3929,1.889,.0743;-2.0866,-.5496,2.2402;-3.4649,.4558,-2.1134;2.5874,.0115,.9828;-.6524,-.0787,.5294;-2.6187,.2627,-1.1514;-5.3928,-.0876,-.4683;-7.6672,-.5324,-.9834;1.6791,-1.1312,.9914;.5141,-.1414,1.3397;1.5897,.9626,1.1457;3.8891,.058,.4676;3.4803,-2.1755,-.6869;4.3349,-.9768,-.3034;4.7247,1.2759,.943;-1.9192,-.255,1.0475;5.7241,-.9995,-.7673;-3.0221,-.068,.0769;6.3305,-1.9902,-1.4443;-4.4181,-.2392,.4994;-4.9255,-.5273,1.7377;-6.7253,-.0515,-.052;-.6179,.1983,-.4452;-5.0436,.1884,-1.3976;-7.6465,-1.5487,-1.1123;-8.6138,-.2604,-.7428;1.9283,-1.872,1.7557;.1939,-.2517,2.3788;3.7242,-3.0457,-.0671;3.6927,-2.4562,-1.7219;6.29,-.1055,-.5242;5.8355,-2.9143,-1.7271;7.3719,-1.8984,-1.7368;-4.3588,-.7034,2.6349;</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">0.4830833 0.0656090 0.0628226</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.650912" y3="-1.932527" z3="-0.652314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.695325" y3="-0.615415" z3="1.711342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.587855" y3="2.173662" z3="1.089174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.64127" y3="1.496394" z3="2.175436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.392815" y3="1.889026" z3="0.07422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086623" y3="-0.549594" z3="2.240175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.46494" y3="0.455792" z3="-2.113364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587392" y3="0.011506" z3="0.982797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652402" y3="-0.078765" z3="0.529446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618721" y3="0.262693" z3="-1.151405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392775" y3="-0.087612" z3="-0.468329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.66721" y3="-0.532317" z3="-0.983423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.679113" y3="-1.131252" z3="0.991459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514108" y3="-0.141453" z3="1.339707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.589732" y3="0.962601" z3="1.145702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889064" y3="0.058009" z3="0.467607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.480274" y3="-2.175516" z3="-0.686883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.334943" y3="-0.976813" z3="-0.303429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.724689" y3="1.275957" z3="0.94296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.9192" y3="-0.255033" z3="1.047498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.724137" y3="-0.999438" z3="-0.767313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.02205" y3="-0.068044" z3="0.076936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.330558" y3="-1.99016" z3="-1.444256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.418074" y3="-0.239187" z3="0.499401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925497" y3="-0.527294" z3="1.737738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725283" y3="-0.051432" z3="-0.052014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617891" y3="0.198263" z3="-0.445215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043595" y3="0.188416" z3="-1.397612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.646517" y3="-1.548626" z3="-1.112308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613776" y3="-0.26035" z3="-0.742785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.928277" y3="-1.871965" z3="1.755734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193871" y3="-0.251764" z3="2.378801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.724213" y3="-3.04566" z3="-0.067047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692701" y3="-2.456262" z3="-1.721841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.289955" y3="-0.105429" z3="-0.524276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.835513" y3="-2.914263" z3="-1.727072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.371955" y3="-1.898379" z3="-1.736805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358758" y3="-0.703391" z3="2.634869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6509,-1.9325,-.6523;-6.6953,-.6154,1.7113;1.5879,2.1737,1.0892;4.6413,1.4964,2.1754;5.3928,1.889,.0742;-2.0866,-.5496,2.2402;-3.4649,.4558,-2.1134;2.5874,.0115,.9828;-.6524,-.0788,.5294;-2.6187,.2627,-1.1514;-5.3928,-.0876,-.4683;-7.6672,-.5323,-.9834;1.6791,-1.1313,.9915;.5141,-.1415,1.3397;1.5897,.9626,1.1457;3.8891,.058,.4676;3.4803,-2.1755,-.6869;4.3349,-.9768,-.3034;4.7247,1.276,.943;-1.9192,-.255,1.0475;5.7241,-.9994,-.7673;-3.0221,-.068,.0769;6.3306,-1.9902,-1.4443;-4.4181,-.2392,.4994;-4.9255,-.5273,1.7377;-6.7253,-.0514,-.052;-.6179,.1983,-.4452;-5.0436,.1884,-1.3976;-7.6465,-1.5486,-1.1123;-8.6138,-.2604,-.7428;1.9283,-1.872,1.7557;.1939,-.2518,2.3788;3.7242,-3.0457,-.067;3.6927,-2.4563,-1.7218;6.29,-.1054,-.5243;5.8355,-2.9143,-1.7271;7.372,-1.8984,-1.7368;-4.3588,-.7034,2.6349;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.773900 0.000000 4.460667 8.762255 0.000000 5.356857 11.540949 3.310891 0.000000 5.397588 12.452932 3.948274 2.265853 0.000000 4.924243 4.639411 4.716218 7.032411 8.159671 0.000000 5.831867 5.119692 6.223991 9.229696 9.235773 4.675881 0.000000 2.707369 9.332344 2.384388 2.801017 3.495854 4.872602 6.812806 0.000000 3.184061 6.180760 3.225752 5.763104 6.373702 2.281505 3.896224 3.272604 0.000000 4.826784 5.058171 5.134908 8.080678 8.266307 3.527854 1.295662 5.632186 2.609265 0.000000 7.283618 2.593487 7.501224 10.496695 10.978634 4.298844 2.591905 8.111637 4.844251 2.878312 0.000000 9.428553 2.865872 9.862769 12.868284 13.324630 6.444752 4.462308 10.455555 7.190411 5.113462 2.374056 0.000000 1.828887 8.421136 3.307617 4.132880 4.873909 4.009786 6.214492 1.459775 2.599450 5.000632 7.296009 9.571448 0.000000 2.910055 7.234547 2.564266 4.518236 5.433792 2.782305 5.302190 2.109334 1.421688 4.022883 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10.950475 2.567544 11.788292 1.368927 0.000000 8.605784 1.851594 8.681106 11.685710 12.273125 5.198025 3.890536 9.370203 6.100715 4.262767 1.396497 1.409255 8.537488 7.372500 8.461811 10.627621 10.443571 11.101718 11.569519 4.934451 12.505936 3.705514 13.272225 2.379606 2.582419 0.000000 3.119395 6.499847 3.334946 6.017618 6.265547 3.150839 3.309793 3.513963 1.013854 2.122775 4.783489 7.107482 3.017925 2.140742 2.826452 4.600604 4.742171 5.092296 5.624199 2.031521 6.462164 2.474579 7.353110 3.940184 4.883358 6.125127 0.000000 7.061890 3.611087 7.355368 10.405484 10.676002 4.745718 1.753836 7.995599 4.802865 2.438473 1.030381 2.752156 7.255617 6.204014 7.146246 9.126250 8.874100 9.513778 10.103484 3.992124 10.851375 2.515294 11.581007 2.042739 3.218168 2.167080 4.527031 0.000000 9.316714 3.122281 10.196841 13.079415 13.536967 6.568837 4.743984 10.562024 7.333041 5.344262 2.761996 1.024658 9.569085 8.636452 9.834284 11.753596 11.152553 12.022339 12.854926 6.256221 13.386374 4.999211 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4830827 0.0656089 0.0628227</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.650912" y3="-1.932527" z3="-0.652314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-6.695325" y3="-0.615415" z3="1.711342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.587855" y3="2.173662" z3="1.089174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.64127" y3="1.496394" z3="2.175436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.392815" y3="1.889026" z3="0.07422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.086623" y3="-0.549594" z3="2.240175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-3.46494" y3="0.455792" z3="-2.113364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.587392" y3="0.011506" z3="0.982797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.652402" y3="-0.078765" z3="0.529446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.618721" y3="0.262693" z3="-1.151405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.392775" y3="-0.087612" z3="-0.468329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-7.66721" y3="-0.532317" z3="-0.983423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.679113" y3="-1.131252" z3="0.991459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.514108" y3="-0.141453" z3="1.339707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.589732" y3="0.962601" z3="1.145702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.889064" y3="0.058009" z3="0.467607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.480274" y3="-2.175516" z3="-0.686883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.334943" y3="-0.976813" z3="-0.303429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.724689" y3="1.275957" z3="0.94296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.9192" y3="-0.255033" z3="1.047498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.724137" y3="-0.999438" z3="-0.767313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.02205" y3="-0.068044" z3="0.076936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="6.330558" y3="-1.99016" z3="-1.444256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.418074" y3="-0.239187" z3="0.499401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925497" y3="-0.527294" z3="1.737738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-6.725283" y3="-0.051432" z3="-0.052014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.617891" y3="0.198263" z3="-0.445215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.043595" y3="0.188416" z3="-1.397612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-7.646517" y3="-1.548626" z3="-1.112308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-8.613776" y3="-0.26035" z3="-0.742785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.928277" y3="-1.871965" z3="1.755734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.193871" y3="-0.251764" z3="2.378801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.724213" y3="-3.04566" z3="-0.067047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.692701" y3="-2.456262" z3="-1.721841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="6.289955" y3="-0.105429" z3="-0.524276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.835513" y3="-2.914263" z3="-1.727072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="7.371955" y3="-1.898379" z3="-1.736805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.358758" y3="-0.703391" z3="2.634869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H12N5O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.31029999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6509,-1.9325,-.6523;-6.6953,-.6154,1.7113;1.5879,2.1737,1.0892;4.6413,1.4964,2.1754;5.3928,1.889,.0742;-2.0866,-.5496,2.2402;-3.4649,.4558,-2.1134;2.5874,.0115,.9828;-.6524,-.0788,.5294;-2.6187,.2627,-1.1514;-5.3928,-.0876,-.4683;-7.6672,-.5323,-.9834;1.6791,-1.1313,.9915;.5141,-.1415,1.3397;1.5897,.9626,1.1457;3.8891,.058,.4676;3.4803,-2.1755,-.6869;4.3349,-.9768,-.3034;4.7247,1.276,.943;-1.9192,-.255,1.0475;5.7241,-.9994,-.7673;-3.0221,-.068,.0769;6.3306,-1.9902,-1.4443;-4.4181,-.2392,.4994;-4.9255,-.5273,1.7377;-6.7253,-.0514,-.052;-.6179,.1983,-.4452;-5.0436,.1884,-1.3976;-7.6465,-1.5486,-1.1123;-8.6138,-.2604,-.7428;1.9283,-1.872,1.7557;.1939,-.2518,2.3788;3.7242,-3.0457,-.067;3.6927,-2.4563,-1.7218;6.29,-.1054,-.5243;5.8355,-2.9143,-1.7271;7.372,-1.8984,-1.7368;-4.3588,-.7034,2.6349;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.773900 0.000000 4.460667 8.762255 0.000000 5.356857 11.540949 3.310891 0.000000 5.397588 12.452932 3.948274 2.265853 0.000000 4.924243 4.639411 4.716218 7.032411 8.159671 0.000000 5.831867 5.119692 6.223991 9.229696 9.235773 4.675881 0.000000 2.707369 9.332344 2.384388 2.801017 3.495854 4.872602 6.812806 0.000000 3.184061 6.180760 3.225752 5.763104 6.373702 2.281505 3.896224 3.272604 0.000000 4.826784 5.058171 5.134908 8.080678 8.266307 3.527854 1.295662 5.632186 2.609265 0.000000 7.283618 2.593487 7.501224 10.496695 10.978634 4.298844 2.591905 8.111637 4.844251 2.878312 0.000000 9.428553 2.865872 9.862769 12.868284 13.324630 6.444752 4.462308 10.455555 7.190411 5.113462 2.374056 0.000000 1.828887 8.421136 3.307617 4.132880 4.873909 4.009786 6.214492 1.459775 2.599450 5.000632 7.296009 9.571448 0.000000 2.910055 7.234547 2.564266 4.518236 5.433792 2.782305 5.302190 2.109334 1.421688 4.022883 6.177633 8.513734 1.567870 0.000000 3.408573 8.452943 1.212381 3.264532 4.058298 4.123129 6.035567 1.387965 2.547818 4.845373 7.243165 9.615556 2.101428 1.553558 0.000000 3.197777 10.678467 3.187145 2.356151 2.401800 6.262589 7.803910 1.400690 4.543946 6.709274 9.330043 11.661965 2.563717 3.491515 2.562231 0.000000 1.845752 10.570156 5.064679 4.798302 4.556050 6.496278 7.562712 2.892773 4.791119 6.584708 9.118009 11.271842 2.674229 4.128271 4.096376 2.547271 0.000000 2.870389 11.218589 4.405829 3.515019 3.078107 6.920184 8.134273 2.384342 5.135541 7.113992 9.769666 12.029616 2.958720 4.242229 3.660258 1.365342 1.521311 0.000000 4.720951 11.601052 3.266034 1.254810 1.255769 7.170033 8.779738 2.483639 5.560519 7.703164 10.306023 12.670436 3.882337 4.460432 3.157095 1.551653 4.014676 2.603912 0.000000 4.295236 4.835487 4.266115 6.883277 7.681786 1.239869 3.589656 4.514931 1.379937 2.364856 3.793611 6.102552 3.703884 2.453421 3.715492 5.845528 5.987541 6.438966 6.818806 0.000000 4.180316 12.670211 5.533890 4.007687 3.026744 8.381845 9.400462 3.731496 6.571870 8.446525 11.158250 13.401234 4.412809 5.685076 4.960094 2.451676 2.534670 1.464773 3.016845 7.891026 0.000000 5.083766 4.057566 5.225046 8.098003 8.639450 2.405518 2.295205 5.682672 2.412491 1.334497 2.432700 4.787214 4.905884 3.755582 4.844897 6.923295 6.877868 7.422661 7.910013 1.480958 8.836065 0.000000 4.746533 13.472985 6.800655 5.302067 4.270036 9.300494 10.118407 4.889636 7.504042 9.233130 11.916738 14.081021 5.320373 6.708149 6.156469 3.716329 2.955011 2.512138 4.352601 8.790791 1.344442 9.668497 0.000000 6.405188 2.606956 6.499296 9.375129 10.048065 2.926142 2.866705 7.026597 3.769207 2.492933 1.381853 3.583515 6.181713 5.004206 6.160822 8.312513 8.218305 8.820654 9.278066 2.558326 10.249243 1.468553 11.062404 0.000000 7.136959 1.772217 7.080929 9.788254 10.727230 2.883079 4.234462 7.569923 4.463238 3.780535 2.297476 3.862866 6.674022 5.467778 6.709583 8.924813 8.902382 9.493376 9.849339 3.096510 10.950475 2.567544 11.788292 1.368927 0.000000 8.605784 1.851594 8.681106 11.685710 12.273125 5.198025 3.890536 9.370203 6.100715 4.262767 1.396497 1.409255 8.537488 7.372500 8.461811 10.627621 10.443571 11.101718 11.569519 4.934451 12.505936 3.705514 13.272225 2.379606 2.582419 0.000000 3.119395 6.499847 3.334946 6.017618 6.265547 3.150839 3.309793 3.513963 1.013854 2.122775 4.783489 7.107482 3.017925 2.140742 2.826452 4.600604 4.742171 5.092296 5.624199 2.031521 6.462164 2.474579 7.353110 3.940184 4.883358 6.125127 0.000000 7.061890 3.611087 7.355368 10.405484 10.676002 4.745718 1.753836 7.995599 4.802865 2.438473 1.030381 2.752156 7.255617 6.204014 7.146246 9.126250 8.874100 9.513778 10.103484 3.992124 10.851375 2.515294 11.581007 2.042739 3.218168 2.167080 4.527031 0.000000 9.316714 3.122281 10.196841 13.079415 13.536967 6.568837 4.743984 10.562024 7.333041 5.344262 2.761996 1.024658 9.569085 8.636452 9.834284 11.753596 11.152553 12.022339 12.854926 6.256221 13.386374 4.999211 13.987986 3.838630 4.070605 2.052921 7.273115 3.142278 0.000000 10.400393 3.135166 10.646773 13.685701 14.194080 7.182300 5.376045 11.336565 8.064430 6.031686 3.237285 1.013834 10.474236 9.363182 10.448615 12.565325 12.244877 12.975966 13.532059 6.929826 14.356971 5.654761 15.060458 4.375774 4.452826 2.021687 8.014552 3.657374 1.652813 0.000000 2.424726 8.714781 4.114279 4.345379 5.382895 4.254736 7.033858 2.139936 3.373315 5.803741 7.856728 10.068317 1.093095 2.273241 2.919164 3.037887 2.909848 3.291427 4.288349 4.233102 4.640649 5.529759 5.443710 6.672369 6.984461 9.025874 3.951329 7.924378 10.000345 10.953300 0.000000 3.759733 6.931000 3.080425 4.782967 6.076438 2.304034 5.836701 2.783358 2.041132 4.542873 6.272456 8.554522 2.214534 1.092902 2.223431 4.171699 4.888730 4.986836 4.992382 2.497488 6.406317 3.959102 7.436176 4.980194 5.166702 7.336463 2.972634 6.471948 8.679941 9.344465 2.453860 0.000000 2.424908 10.845991 5.756925 5.147813 5.211076 6.731971 8.254180 3.426485 5.320998 7.235595 9.593255 11.701331 2.994633 4.551720 4.700311 3.153694 1.095834 2.170022 4.549444 6.393584 2.945690 7.375567 3.131105 8.630990 9.187867 10.870032 5.433224 9.439497 11.516387 12.666513 2.815222 5.123606 0.000000 2.363702 11.094437 5.811056 5.631344 4.999775 7.261786 7.737258 3.824481 5.440652 6.895807 9.472468 11.545319 3.629351 4.983460 4.932941 3.339730 1.093198 2.147822 4.700598 6.633859 2.675854 7.350310 2.693064 8.696781 9.484879 10.821548 5.220870 9.133581 11.391803 12.539137 3.943110 5.823821 1.756908 0.000000 4.987524 13.186188 5.468749 3.545764 2.267357 8.832130 9.899401 3.999239 7.021919 8.938305 11.682877 13.971238 4.960809 6.069278 5.101138 2.602848 3.493710 2.151779 2.551679 8.359610 1.085573 9.331468 2.097671 10.757680 11.449062 13.023914 6.914970 11.370946 14.023332 14.906137 5.229084 6.753629 3.929000 3.702203 0.000000 4.430552 13.195805 7.201445 6.009133 5.149002 9.170111 9.899743 5.143326 7.431349 9.049779 11.646837 13.731358 5.276855 6.738766 6.427251 4.176084 2.678599 2.834111 5.091262 8.654786 2.144783 9.476910 1.085828 10.828169 11.554300 12.991351 7.278558 11.317691 13.564955 14.723927 5.336928 7.468281 2.688965 2.191218 3.089140 0.000000 5.823025 14.540430 7.617315 5.855489 4.641254 10.348928 11.096045 5.825456 8.534471 10.238483 12.954777 15.119861 6.359274 7.718924 7.065986 4.562611 4.040338 3.482427 4.926010 9.837607 2.112655 10.708648 1.085596 12.114385 12.852224 14.317187 8.360728 12.594271 15.035519 16.100150 6.467778 8.436495 4.172574 3.721340 2.419839 1.841948 0.000000 6.959345 2.513999 6.784453 9.276348 10.410126 2.311283 4.968735 7.175612 4.308136 4.277489 3.328394 4.905829 6.272140 5.073266 6.354343 8.561735 8.640116 9.180892 9.449305 2.944861 10.645527 2.955245 11.513318 2.186144 1.075661 3.639345 4.928892 4.186314 5.056195 5.450689 6.454863 4.582135 8.838608 9.320915 11.123526 11.306530 12.575737 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4830827 0.0656089 0.0628227</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7583</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="38">S S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="38">33 33 17 17 17 17 17 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.00063 0.02000 0.00004 0.00000 0.00000 0.00053 -0.00061 -0.00001 0.00058 -0.00135 0.01534 -0.01821 -0.00008 -0.00000 0.00004 0.00002 0.00011 0.00002 -0.00000 -0.00087 -0.00002 0.00064 0.00004 -0.01185 0.01818 0.06818 0.00002 -0.00267 0.00914 0.00966 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00274</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.21731 6.86799 -0.02177 -0.00278 -0.00021 -0.32056 0.37027 -0.00235 0.18716 -0.43482 4.95519 -5.88528 -0.08526 -0.00403 0.04219 0.01852 0.12547 0.02289 -0.00554 -0.97301 -0.01831 0.72176 0.05027 -13.32620 20.43279 76.64557 0.07204 -11.91426 40.87077 43.19231 -0.02239 -0.04136 -0.01397 0.00082 0.00786 -0.03152 -0.03229 -12.24943</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.07754 2.45067 -0.00777 -0.00099 -0.00007 -0.11438 0.13212 -0.00084 0.06678 -0.15515 1.76814 -2.10001 -0.03042 -0.00144 0.01505 0.00661 0.04477 0.00817 -0.00198 -0.34719 -0.00653 0.25754 0.01794 -4.75512 7.29093 27.34904 0.02571 -4.25130 14.58371 15.41209 -0.00799 -0.01476 -0.00499 0.00029 0.00280 -0.01125 -0.01152 -4.37090</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.07249 2.29091 -0.00726 -0.00093 -0.00007 -0.10693 0.12351 -0.00078 0.06243 -0.14504 1.65288 -1.96312 -0.02844 -0.00135 0.01407 0.00618 0.04185 0.00764 -0.00185 -0.32456 -0.00611 0.24075 0.01677 -4.44514 6.81564 25.56621 0.02403 -3.97417 13.63302 14.40740 -0.00747 -0.01380 -0.00466 0.00027 0.00262 -0.01051 -0.01077 -4.08597</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="38">0.001229 -0.085691 0.000112 0.000248 0.000316 -0.001321 0.002379 0.000544 0.001463 -0.000027 0.059948 -0.054122 0.000648 0.000481 0.000289 0.000512 0.000823 0.000519 0.000322 -0.000044 0.000399 -0.000505 0.000144 -0.009839 0.026205 0.164166 0.000888 -0.008206 0.011447 -0.009041 0.000477 0.000286 0.000537 0.000785 0.000294 0.000428 0.000260 0.009159</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="38">-0.001010 -0.183466 -0.000268 -0.000104 -0.000150 0.002802 -0.013250 -0.000181 -0.001552 0.001148 -0.090333 -0.056224 -0.000348 -0.000068 -0.000210 -0.000317 -0.000403 -0.000360 -0.000143 0.001845 -0.000152 0.003678 -0.000351 0.015171 -0.041506 -0.186518 0.000333 -0.003978 -0.007348 0.014131 -0.000287 0.000039 -0.000326 -0.000378 -0.000142 -0.000195 -0.000131 -0.006921</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="38">-0.000219 0.269157 0.000156 -0.000144 -0.000166 -0.001482 0.010871 -0.000363 0.000089 -0.001121 0.030385 0.110346 -0.000300 -0.000413 -0.000079 -0.000195 -0.000420 -0.000159 -0.000180 -0.001801 -0.000247 -0.003173 0.000207 -0.005332 0.015301 0.022352 -0.001221 0.012184 -0.004099 -0.005090 -0.000190 -0.000325 -0.000212 -0.000407 -0.000152 -0.000232 -0.000129 -0.002238</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="38">0.000284 -0.182461 0.000596 0.000131 0.000138 0.005229 0.001303 0.000283 0.002163 0.001688 -0.095983 0.027852 0.000504 0.000715 0.000558 0.000203 -0.000163 0.000044 0.000144 0.002479 -0.000040 0.003345 -0.000106 0.034926 -0.068933 -0.380319 0.001800 -0.009681 -0.000305 0.005901 0.000274 0.000645 -0.000049 -0.000217 -0.000003 -0.000156 -0.000104 0.005800</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="38">0.000498 0.464759 0.000513 -0.000005 -0.000100 -0.000486 -0.016209 0.000035 0.000373 -0.000678 0.195698 0.047275 0.000363 0.000301 0.000309 0.000187 0.000243 0.000182 -0.000023 -0.000662 -0.000019 0.000386 -0.000010 -0.047765 0.102235 0.507554 0.000044 -0.005607 -0.010709 -0.003972 0.000378 0.000331 0.000277 0.000144 -0.000014 0.000047 0.000022 -0.006333</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="38">0.000094 -0.342619 0.000404 -0.000010 -0.000024 0.002266 -0.001666 0.000005 0.000085 0.001385 -0.079100 0.059015 0.000157 0.000243 0.000243 0.000042 -0.000023 0.000002 -0.000007 0.001239 -0.000028 -0.000173 0.000096 0.022933 -0.077282 -0.327906 0.000038 0.014385 0.004653 -0.002780 0.000127 0.000313 -0.000020 -0.000022 -0.000002 -0.000008 -0.000002 -0.009412</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1141 0.9925 -0.0443 -0.2979 0.0084 0.9546 0.9478 0.1221 0.2947</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -4.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.043 -0.015 0.058</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.005 0.021</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.005 0.019</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6505 -0.412 -0.638 0.561 0.8269 0.0381 0.5119 -0.3827 0.7691</matrix>
                     <vector3 dictRef="g:coupling.au">-0.426 -0.3231 0.749</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.464 -13.245 30.709</vector3>
                     <vector3 dictRef="g:coupling.g">-6.232 -4.726 10.958</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.825 -4.418 10.243</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5703 0.8202 -0.0451 -0.5114 -0.3115 0.8009 0.6428 0.4798 0.5971</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.051 0.024 -0.075</vector3>
                     <vector3 dictRef="g:coupling.g">0.018 0.008 -0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">0.017 0.008 -0.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2365 0.75 0.6177 0.209 -0.5816 0.7861 0.9489 0.3151 -0.0192</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.011 0.01 -0.021</vector3>
                     <vector3 dictRef="g:coupling.g">0.004 0.004 -0.008</vector3>
                     <vector3 dictRef="g:coupling.ten">0.004 0.003 -0.007</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3189 0.7828 -0.5343 0.0084 0.5661 0.8243 0.9478 0.2584 -0.1871</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.014 0.013 -0.027</vector3>
                     <vector3 dictRef="g:coupling.g">0.005 0.005 -0.01</vector3>
                     <vector3 dictRef="g:coupling.ten">0.005 0.004 -0.009</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7289 -0.5599 0.394 -0.4363 0.0637 0.8976 0.5276 0.8261 0.1978</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0011 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.405 0.078 -0.484</vector3>
                     <vector3 dictRef="g:coupling.g">0.145 0.028 -0.173</vector3>
                     <vector3 dictRef="g:coupling.ten">0.135 0.026 -0.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0385 0.9983 0.0429 0.7915 0.0043 0.6112 -0.61 -0.0575 0.7903</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 -0.0101 0.0235</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.968 0.733 -1.701</vector3>
                     <vector3 dictRef="g:coupling.g">0.345 0.262 -0.607</vector3>
                     <vector3 dictRef="g:coupling.ten">0.323 0.245 -0.567</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0563 0.0587 0.9967 -0.3216 0.944 -0.0738 0.9452 0.3247 0.0342</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.014 -0.011 0.025</vector3>
                     <vector3 dictRef="g:coupling.g">-0.005 -0.004 0.009</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.005 -0.004 0.008</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4646 0.8848 0.0352 -0.1107 -0.0975 0.9891 0.8786 0.4556 0.1432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 0.0 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.104 0.002 0.102</vector3>
                     <vector3 dictRef="g:coupling.g">-0.037 0.001 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.035 0.001 0.034</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5119 -0.4927 0.7037 0.7019 -0.2324 -0.6733 0.4953 0.8386 0.2268</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 1.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 0.002 0.097</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 0.001 0.035</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 0.001 0.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7147 0.2895 -0.6367 0.0155 0.9036 0.4282 0.6993 -0.3159 0.6413</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1533 -0.1295 0.2828</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.912 -4.993 10.905</vector3>
                     <vector3 dictRef="g:coupling.g">-2.11 -1.782 3.891</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.972 -1.665 3.638</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5882 0.8024 -0.1006 0.7651 0.5119 -0.3906 0.2619 0.3067 0.9151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.084 -0.0596 0.1437</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.241 -2.299 5.54</vector3>
                     <vector3 dictRef="g:coupling.g">-1.156 -0.82 1.977</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.081 -0.767 1.848</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3766 0.9258 -0.0329 -0.2853 -0.0821 0.9549 0.8813 0.369 0.2951</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.075 -0.057 0.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.02 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.019 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4254 0.8028 -0.4177 -0.4323 0.2253 0.8731 0.7951 0.552 0.2513</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.077 -0.067 0.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.024 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.022 0.048</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5159 0.8513 -0.0951 -0.3882 -0.1333 0.9119 0.7637 0.5074 0.3992</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.077 -0.033 0.11</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.012 0.039</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.011 0.037</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2275 0.9737 0.0078 -0.2247 -0.0603 0.9726 0.9475 0.2195 0.2326</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 -0.032 0.081</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.012 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.011 0.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2028 -0.163 0.9656 0.092 0.9785 0.1845 0.9749 -0.1263 0.1835</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.057 0.119</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.02 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.019 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0579 0.9975 0.04 -0.2406 -0.0528 0.9692 0.9689 0.0465 0.2431</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 -0.027 0.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.01 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.009 0.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.268 0.959 0.092 0.0675 -0.0766 0.9948 0.961 0.2729 -0.0442</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.025 -0.024 0.049</vector3>
                     <vector3 dictRef="g:coupling.g">-0.009 -0.009 0.017</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.008 -0.008 0.016</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5277 -0.449 0.7211 -0.6564 0.3232 0.6816 0.5391 0.833 0.1242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -6.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.41 -0.077 0.488</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.028 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.026 0.163</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0448 0.2751 0.9604 0.0612 0.9588 -0.2775 0.9971 -0.0712 -0.0261</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.034 -0.02 0.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.007 0.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.007 0.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3436 0.1861 0.9205 0.8043 -0.4477 0.3907 0.4848 0.8746 0.0041</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0022 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.45 -0.292 0.742</vector3>
                     <vector3 dictRef="g:coupling.g">-0.161 -0.104 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.15 -0.098 0.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1908 0.9695 -0.1539 0.9161 -0.1195 0.3828 -0.3527 0.214 0.9109</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 2.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.052 0.021 0.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 0.007 0.011</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 0.007 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6757 -0.4189 0.6066 -0.1075 0.7581 0.6433 0.7293 0.4999 -0.4672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0744 0.0297 0.0447</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.98 3.982 5.998</vector3>
                     <vector3 dictRef="g:coupling.g">-3.561 1.421 2.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.329 1.328 2.001</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0667 0.7886 0.6112 0.7625 0.4354 -0.4785 0.6435 -0.4342 0.6304</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0956 -0.0773 0.1729</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.825 -10.374 23.198</vector3>
                     <vector3 dictRef="g:coupling.g">-4.576 -3.702 8.278</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.278 -3.46 7.738</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.441 0.8854 0.1469 -0.5865 0.1604 0.7939 0.6794 -0.4363 0.59</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4303 -0.4189 0.8492</vector3>
                     <vector3 dictRef="g:coupling.mhz">-57.748 -56.207 113.955</vector3>
                     <vector3 dictRef="g:coupling.g">-20.606 -20.056 40.662</vector3>
                     <vector3 dictRef="g:coupling.ten">-19.263 -18.749 38.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0021 -0.0267 0.9996 -0.6512 0.7586 0.0216 0.7589 0.651 0.0158</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.652 -0.646 1.298</vector3>
                     <vector3 dictRef="g:coupling.g">-0.233 -0.23 0.463</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.215 0.433</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6427 0.7293 -0.2349 0.7054 -0.4436 0.5529 -0.299 0.521 0.7995</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0171 -0.0065 0.0237</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.146 -3.475 12.621</vector3>
                     <vector3 dictRef="g:coupling.g">-3.264 -1.24 4.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.051 -1.159 4.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3137 -0.614 0.7243 0.3575 0.7831 0.5089 0.8796 -0.0993 -0.4652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 -0.0045 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.766 -2.381 9.147</vector3>
                     <vector3 dictRef="g:coupling.g">-2.414 -0.85 3.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.257 -0.794 3.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8834 -0.152 0.4434 -0.3965 0.2621 0.8798 0.2499 0.953 -0.1713</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0041 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.43 -2.203 8.632</vector3>
                     <vector3 dictRef="g:coupling.g">-2.294 -0.786 3.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.145 -0.735 2.879</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.184 0.9451 -0.27 -0.4499 0.1633 0.878 0.8739 0.2831 0.3952</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.201 -0.192 0.393</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.069 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.064 0.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3333 0.7247 -0.6032 -0.6048 0.3264 0.7264 0.7233 0.6069 0.3295</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.276 -0.245 0.521</vector3>
                     <vector3 dictRef="g:coupling.g">-0.099 -0.087 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.092 -0.082 0.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0078 0.9885 0.1509 -0.3179 -0.1406 0.9376 0.9481 -0.0553 0.3132</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.176 -0.161 0.337</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.058 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.054 0.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1728 -0.3536 0.9193 0.1211 0.9186 0.3761 0.9775 -0.1763 0.116</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.222 0.449</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.079 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.074 0.15</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0322 0.1482 0.9884 0.0019 0.9889 -0.1484 0.9995 -0.0066 -0.0316</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.082 -0.076 0.157</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.027 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.025 0.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1661 -0.4464 0.8793 0.1712 0.8651 0.4715 0.9711 -0.2289 0.0672</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.126 -0.123 0.25</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.044 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.041 0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2455 0.9622 -0.118 -0.0224 0.1273 0.9916 0.9691 -0.2408 0.0528</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.084 -0.069 0.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.025 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.023 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">16 16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009645643 -0.012594734 -0.000450482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005683090 -0.037756239 -0.037485613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003741306 0.006110016 -0.005959488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048308716 -0.020475304 -0.038843856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011858162 0.000123845 -0.043586310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021925517 0.004157363 0.021462997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028779083 0.027025649 0.027130432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013796004 -0.014195581 0.028736812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002260009 -0.005307295 0.003642237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036622206 -0.006461000 -0.034869240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033859612 0.049404125 0.003928974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015226663 -0.007690274 0.010183594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022994067 -0.000491207 -0.010131700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040031079 0.013798713 -0.001326709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020590852 0.014753443 0.004663772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008615402 -0.017210239 -0.015848319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013702111 0.028255628 -0.006863109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015630782 -0.005751587 -0.014924954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.086996031 0.038612649 0.072943666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016122752 -0.003886411 -0.032533121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007370919 0.020707690 -0.007745727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005460503 0.001956617 -0.006236538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194350 -0.029789476 0.001792001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023191418 0.030893609 0.011767105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014328372 0.037104918 0.020195441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047112991 -0.075321886 0.001127158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444623 -0.001661222 0.000453893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004344853 0.001411575 -0.003541250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003304345 -0.007909523 -0.002341641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005010251 0.001046802 0.006310017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010584930 0.003687004 -0.001864638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027978099 0.005738571 0.018811556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007685793 -0.021874954 0.004292999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012032129 -0.004554971 0.017244883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002629982 0.015459359 0.014893598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011241149 -0.004983723 0.015781878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004943989 -0.005643902 -0.015549582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006486931 -0.016688046 -0.005260737</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086996031</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022674649</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7595</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7589</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7585</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7587</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7580</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7576</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7578</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7597</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1987.12096712</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="38">S S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="38">33 33 17 17 17 17 17 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.00000 0.08598 0.00000 -0.00000 0.00000 0.00047 -0.00460 0.00000 0.00006 -0.00370 0.02389 0.10558 0.00005 -0.00002 0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00082 0.00000 0.00456 -0.00000 -0.01297 0.02009 0.25919 -0.00002 -0.00226 0.01937 0.00166 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00248</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.00114 29.53182 -0.00052 0.00002 -0.00004 -0.28285 2.78822 0.00041 0.02026 -1.19568 7.71814 34.11321 0.05825 -0.01962 0.06657 -0.00051 -0.00123 0.00109 0.00012 -0.92123 0.00037 5.12597 -0.00025 -14.57702 22.59015 291.38266 -0.08489 -10.12011 86.57442 7.41938 0.00032 0.01484 0.00037 0.00083 -0.00004 0.00014 0.00016 -11.09236</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.00041 10.53769 -0.00019 0.00001 -0.00002 -0.10093 0.99491 0.00015 0.00723 -0.42665 2.75403 12.17244 0.02078 -0.00700 0.02375 -0.00018 -0.00044 0.00039 0.00004 -0.32872 0.00013 1.82907 -0.00009 -5.20144 8.06073 103.97258 -0.03029 -3.61111 30.89191 2.64742 0.00012 0.00530 0.00013 0.00030 -0.00001 0.00005 0.00006 -3.95803</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.00038 9.85075 -0.00017 0.00001 -0.00001 -0.09435 0.93005 0.00014 0.00676 -0.39883 2.57450 11.37894 0.01943 -0.00654 0.02221 -0.00017 -0.00041 0.00036 0.00004 -0.30729 0.00012 1.70984 -0.00008 -4.86237 7.53526 97.19479 -0.02832 -3.37571 28.87812 2.47484 0.00011 0.00495 0.00012 0.00028 -0.00001 0.00005 0.00005 -3.70001</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="38">0.000418 -0.379812 0.000442 0.000186 0.000155 -0.004108 0.043944 0.000381 0.000629 0.029482 -0.194775 0.022563 0.000591 0.000894 0.000541 0.000252 0.000239 0.000216 0.000193 0.003079 0.000148 -0.006583 0.000119 0.044866 -0.090545 -0.269661 0.000777 -0.011849 -0.001563 0.016065 0.000424 0.000907 0.000211 0.000196 0.000133 0.000119 0.000094 -0.004286</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="38">-0.000213 0.784476 -0.000175 -0.000091 -0.000074 0.010958 -0.084626 -0.000175 0.000717 -0.049308 0.371457 -0.006050 -0.000273 -0.000435 -0.000238 -0.000126 -0.000119 -0.000109 -0.000093 -0.001758 -0.000076 0.019946 -0.000060 -0.081819 0.177859 0.603535 -0.000461 -0.008269 0.002860 -0.008969 -0.000202 -0.000478 -0.000095 -0.000102 -0.000068 -0.000059 -0.000048 -0.002880</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="38">-0.000205 -0.404664 -0.000267 -0.000095 -0.000081 -0.006849 0.040682 -0.000206 -0.001347 0.019826 -0.176682 -0.016513 -0.000319 -0.000459 -0.000302 -0.000127 -0.000120 -0.000107 -0.000100 -0.001321 -0.000072 -0.013363 -0.000059 0.036953 -0.087313 -0.333874 -0.000317 0.020118 -0.001297 -0.007096 -0.000222 -0.000429 -0.000116 -0.000094 -0.000066 -0.000060 -0.000046 0.007166</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="38">-0.000126 -0.166979 0.000227 0.000044 0.000043 0.000744 0.009820 0.000014 -0.000005 0.008107 -0.080369 0.028719 -0.000149 0.000041 0.000166 0.000010 -0.000070 -0.000021 0.000039 0.000053 -0.000014 -0.001614 -0.000025 0.002981 -0.041410 -0.274471 0.000168 0.000570 0.006048 0.006754 -0.000131 0.000016 -0.000091 -0.000066 0.000002 -0.000040 -0.000018 -0.003999</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="38">-0.000133 0.022319 -0.000032 0.000036 -0.000012 0.001672 0.001978 -0.000001 -0.000306 0.000680 -0.021523 0.014105 -0.000013 0.000046 0.000010 -0.000014 -0.000056 -0.000037 0.000004 0.000103 -0.000028 0.001302 -0.000031 0.005917 -0.001007 -0.036396 -0.000745 -0.020283 0.004578 0.007474 0.000068 0.000303 -0.000028 -0.000076 -0.000020 -0.000037 -0.000025 0.014154</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="38">0.000028 -0.196782 -0.000026 0.000005 -0.000002 0.004390 -0.034335 0.000018 0.000506 -0.020344 0.141181 0.012535 0.000012 0.000007 -0.000005 -0.000001 0.000013 0.000004 -0.000000 -0.000088 0.000001 0.008566 0.000005 -0.023634 0.056860 0.108351 -0.000093 -0.001852 0.006684 0.002919 -0.000016 0.000002 0.000010 0.000017 -0.000000 0.000008 0.000003 0.000004</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT51521.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T13:09:30.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-19.06237 -19.06215 -14.37544 -14.37231 -14.34771 -14.34092 -14.32244 -10.29504 -10.28043 -10.25431 -10.25374 -10.23858 -10.23727 -10.21992 -10.21914 -10.21621 -10.19558 -10.19554 -10.18183 -10.18038 -10.17212 -7.93872 -7.93143 -5.90345 -5.90066 -5.89551 -5.89334 -5.89236 -5.88843 -1.05040 -1.03691 -1.02095 -0.99821 -0.97696 -0.95204 -0.91323 -0.90918 -0.87195 -0.82757 -0.80503 -0.78699 -0.76818 -0.75739 -0.70525 -0.69308 -0.68056 -0.63707 -0.60734 -0.59848 -0.59026 -0.56829 -0.55791 -0.54692 -0.54167 -0.50912 -0.49667 -0.48818 -0.48334 -0.46881 -0.46359 -0.44937 -0.44805 -0.43710 -0.43347 -0.42467 -0.42181 -0.41286 -0.41046 -0.40088 -0.40025 -0.39559 -0.39409 -0.38289 -0.37695 -0.37481 -0.36432 -0.36372 -0.35979 -0.35161 -0.34617 -0.32561 -0.32357 -0.30568 -0.28064 -0.27889 -0.27651 -0.26681 -0.24929 -0.24334 -0.23497 -0.23456 -0.22236 -0.21588 -0.20921 -0.19586 -0.18698 -0.17909 -0.11270</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="355">-0.03179 -0.02203 0.01760 0.03043 0.03526 0.04321 0.06425 0.07166 0.10407 0.10769 0.11380 0.11842 0.12923 0.13567 0.14650 0.14989 0.15250 0.15945 0.16890 0.16991 0.17322 0.18846 0.19772 0.20314 0.21133 0.21576 0.22481 0.24490 0.24943 0.25870 0.27312 0.28395 0.30237 0.30492 0.31110 0.32619 0.33387 0.33855 0.34648 0.35644 0.35892 0.36496 0.37050 0.38270 0.38695 0.39281 0.39559 0.40437 0.41711 0.42192 0.43601 0.43835 0.45880 0.46947 0.47103 0.49764 0.51624 0.53016 0.53606 0.54287 0.54332 0.55004 0.56074 0.56734 0.56993 0.57339 0.57723 0.59162 0.60451 0.60999 0.61711 0.62638 0.63014 0.63198 0.63838 0.64297 0.64868 0.65299 0.66218 0.67079 0.68561 0.68819 0.69449 0.70381 0.70936 0.71536 0.71769 0.72133 0.73001 0.73992 0.74285 0.76709 0.78165 0.78450 0.79647 0.80448 0.81528 0.81919 0.82532 0.83034 0.83524 0.83613 0.84697 0.85304 0.86010 0.86519 0.87007 0.87246 0.87277 0.87932 0.89906 0.90207 0.90507 0.90629 0.91550 0.92132 0.93230 0.93717 0.93876 0.94047 0.95589 0.96140 0.96848 0.97612 0.98458 0.99716 0.99863 1.00725 1.01309 1.02091 1.02294 1.03707 1.03937 1.04406 1.05771 1.06721 1.07183 1.08397 1.09462 1.10691 1.10766 1.11943 1.12351 1.13010 1.13992 1.16207 1.18080 1.19789 1.20571 1.20866 1.22847 1.23562 1.25185 1.28146 1.28929 1.30425 1.31674 1.31805 1.32871 1.34155 1.34624 1.36531 1.38509 1.38857 1.39438 1.40136 1.41915 1.43263 1.44514 1.46016 1.48131 1.49382 1.50325 1.51031 1.52097 1.53550 1.54977 1.55929 1.57281 1.58574 1.58817 1.63325 1.64308 1.65254 1.65994 1.67446 1.67744 1.69227 1.70870 1.72186 1.73885 1.74917 1.75063 1.76760 1.77388 1.78032 1.79510 1.80316 1.82052 1.82615 1.83104 1.84363 1.85497 1.85541 1.86299 1.87270 1.87783 1.89263 1.89667 1.90324 1.91425 1.92202 1.92879 1.93705 1.94608 1.95623 1.95974 1.97176 1.97489 1.98511 1.98801 2.00969 2.01100 2.02331 2.03778 2.04344 2.05241 2.06531 2.07499 2.07915 2.09260 2.10110 2.11475 2.12492 2.13503 2.15057 2.15521 2.15896 2.17658 2.19494 2.20267 2.21773 2.23023 2.23647 2.25850 2.26162 2.27330 2.29495 2.30461 2.30862 2.31503 2.31971 2.33914 2.35172 2.36668 2.37919 2.39841 2.41413 2.42652 2.43065 2.44857 2.45050 2.45816 2.46121 2.47448 2.49003 2.51321 2.51509 2.52102 2.53348 2.53488 2.55905 2.56562 2.57942 2.58642 2.58959 2.59220 2.60013 2.62257 2.63691 2.65307 2.66044 2.67840 2.68873 2.69672 2.70821 2.72571 2.75111 2.75141 2.75970 2.77286 2.78581 2.80062 2.81415 2.82875 2.84351 2.84690 2.86031 2.88371 2.90724 2.91726 2.93792 2.94757 2.95785 2.96471 2.98615 2.99959 3.01003 3.02234 3.06512 3.10476 3.11095 3.13527 3.22856 3.26407 3.27137 3.27873 3.28977 3.32441 3.34062 3.35419 3.40606 3.44841 3.45822 3.46828 3.47113 3.53767 3.59652 3.70295 3.86943 3.91085 3.93611 3.94911 3.99657 4.04196 4.06348 4.11927 4.14214 4.16924 4.19100 4.19892 4.24081 4.27074 4.29936 4.35086 4.37671 4.40757 4.44879 4.45375 4.52235 4.59608 4.64101 4.70952 4.73613 4.96843</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="102">-88.87761 -88.86887 -19.13646 -19.10785 -19.10747 -19.06237 -19.06215 -14.37544 -14.37280 -14.34770 -14.33735 -14.32178 -10.29504 -10.28046 -10.25431 -10.25374 -10.23859 -10.22702 -10.21992 -10.21914 -10.21746 -10.19554 -10.19521 -10.18183 -10.17786 -10.17212 -7.93872 -7.93038 -5.90345 -5.90066 -5.89458 -5.89334 -5.89153 -5.88576 -1.05040 -1.03783 -1.02096 -0.99821 -0.97696 -0.94426 -0.91319 -0.90917 -0.86729 -0.82757 -0.80503 -0.78693 -0.76212 -0.75730 -0.70245 -0.69199 -0.68054 -0.63715 -0.60724 -0.59732 -0.58320 -0.56641 -0.55471 -0.54575 -0.54142 -0.50640 -0.49400 -0.48791 -0.47703 -0.46865 -0.46341 -0.44870 -0.44649 -0.43710 -0.43270 -0.42336 -0.42140 -0.41105 -0.40937 -0.40072 -0.39937 -0.39534 -0.38942 -0.38258 -0.37692 -0.37056 -0.36401 -0.36293 -0.35487 -0.35095 -0.34563 -0.32529 -0.32046 -0.30567 -0.28047 -0.27836 -0.26436 -0.25139 -0.24560 -0.24314 -0.23478 -0.22879 -0.22236 -0.21585 -0.20921 -0.19585 -0.17958 -0.17283</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="356">-0.03178 -0.02303 -0.00946 0.01760 0.03320 0.04015 0.04732 0.06426 0.07167 0.10414 0.11397 0.11816 0.11978 0.12930 0.13574 0.14680 0.14999 0.15338 0.16088 0.16932 0.17281 0.17515 0.18874 0.19783 0.20542 0.21249 0.21577 0.22522 0.24730 0.25074 0.26038 0.27516 0.28440 0.30242 0.30633 0.31694 0.32848 0.33703 0.34041 0.34665 0.35697 0.35900 0.36502 0.37273 0.38305 0.38969 0.39777 0.39979 0.40475 0.41945 0.42266 0.43689 0.43999 0.45890 0.47102 0.47198 0.49767 0.51642 0.53192 0.53729 0.54314 0.54402 0.55094 0.56681 0.57053 0.57418 0.57759 0.58129 0.60213 0.60644 0.61628 0.61921 0.62850 0.63045 0.63234 0.64395 0.64561 0.64964 0.65708 0.66492 0.67167 0.68593 0.68855 0.69524 0.70426 0.70946 0.71822 0.72152 0.72221 0.73042 0.74149 0.74327 0.76744 0.78261 0.78529 0.79945 0.80705 0.81778 0.82343 0.83060 0.83368 0.83639 0.83716 0.84773 0.85476 0.86038 0.86820 0.87069 0.87330 0.87416 0.88360 0.89926 0.90244 0.90613 0.90875 0.91788 0.92301 0.93300 0.93742 0.94019 0.94459 0.95707 0.96212 0.97025 0.97680 0.98501 0.99856 1.00041 1.00936 1.01390 1.02144 1.02405 1.03790 1.04033 1.04472 1.05771 1.06766 1.07487 1.08479 1.09480 1.10731 1.10883 1.12009 1.12606 1.13018 1.14084 1.16213 1.18090 1.19810 1.20778 1.21061 1.22888 1.23582 1.25258 1.28174 1.29053 1.30612 1.31688 1.32178 1.32952 1.34171 1.34660 1.36938 1.38664 1.39115 1.39606 1.40148 1.41950 1.43479 1.44670 1.46081 1.48440 1.49547 1.50422 1.51085 1.52106 1.53645 1.54924 1.55932 1.57354 1.58822 1.58831 1.63658 1.64313 1.65366 1.66031 1.67511 1.68283 1.69276 1.70900 1.72197 1.74195 1.75051 1.75211 1.76975 1.77489 1.78236 1.79543 1.80340 1.82266 1.82676 1.83312 1.84506 1.85641 1.85677 1.86428 1.87294 1.87923 1.89529 1.90203 1.90368 1.91574 1.92243 1.93289 1.93899 1.94674 1.95929 1.96315 1.97215 1.97842 1.98579 1.99098 2.01099 2.01166 2.02790 2.04001 2.04384 2.05253 2.07170 2.07558 2.08321 2.09365 2.10320 2.11479 2.12499 2.14766 2.15376 2.15680 2.16229 2.17872 2.20193 2.20676 2.21837 2.23296 2.23870 2.25902 2.26235 2.27376 2.29546 2.30464 2.31265 2.31590 2.32426 2.33965 2.35210 2.36674 2.38287 2.39884 2.41523 2.42732 2.43349 2.44991 2.45229 2.45904 2.46221 2.47662 2.49013 2.51510 2.51636 2.52488 2.53395 2.53829 2.55943 2.56616 2.58091 2.58702 2.59109 2.59239 2.60041 2.62489 2.63771 2.65310 2.66499 2.67918 2.68948 2.69729 2.70823 2.72739 2.75140 2.75229 2.76218 2.77315 2.78669 2.80121 2.81721 2.82887 2.84471 2.84707 2.86044 2.89125 2.90725 2.91883 2.93824 2.94795 2.95965 2.96572 2.98830 2.99959 3.01010 3.02249 3.06584 3.10555 3.11216 3.13540 3.22857 3.26417 3.27139 3.28314 3.28977 3.32443 3.34062 3.35535 3.40868 3.44842 3.45940 3.46837 3.47290 3.53821 3.59854 3.70295 3.86872 3.91086 3.94116 3.94921 4.00066 4.04349 4.06393 4.11936 4.14715 4.16925 4.19119 4.20012 4.24089 4.27124 4.29942 4.35101 4.37887 4.42403 4.44941 4.45400 4.52236 4.59657 4.64125 4.70978 4.73652 4.96844</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.anisospin">
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0941 0.9121 -0.3989 0.2547 0.3653 0.8954 0.9624 -0.1859 -0.1979</matrix>
                        <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.01 -0.009 0.019</vector3>
                        <vector3 dictRef="g:coupling.g">-0.003 -0.003 0.007</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.003 -0.003 0.006</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1302 0.175 0.9759 0.982 0.1131 -0.1513 -0.1368 0.9781 -0.1572</matrix>
                        <vector3 dictRef="g:coupling.au">-0.437 -0.4025 0.8395</vector3>
                        <vector3 dictRef="g:coupling.mhz">-17.916 -16.501 34.417</vector3>
                        <vector3 dictRef="g:coupling.g">-6.393 -5.888 12.281</vector3>
                        <vector3 dictRef="g:coupling.ten">-5.976 -5.504 11.48</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1048 0.4566 0.8835 -0.2987 0.8329 -0.4659 0.9486 0.3127 -0.0491</matrix>
                        <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.02 0.017 -0.037</vector3>
                        <vector3 dictRef="g:coupling.g">0.007 0.006 -0.013</vector3>
                        <vector3 dictRef="g:coupling.ten">0.007 0.006 -0.013</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1262 0.0116 0.9919 -0.1482 0.9885 -0.0304 0.9809 0.1508 0.1231</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.007 0.007 -0.014</vector3>
                        <vector3 dictRef="g:coupling.g">0.003 0.003 -0.005</vector3>
                        <vector3 dictRef="g:coupling.ten">0.002 0.002 -0.005</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1555 -0.6505 0.7434 -0.0998 0.7384 0.6669 0.9828 0.1779 -0.0499</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.006 0.006 -0.012</vector3>
                        <vector3 dictRef="g:coupling.g">0.002 0.002 -0.004</vector3>
                        <vector3 dictRef="g:coupling.ten">0.002 0.002 -0.004</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3275 -0.1972 0.9241 0.9424 -0.1392 0.3043 0.0686 0.9704 0.2314</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0084 -0.0037 0.0121</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.606 0.266 -0.872</vector3>
                        <vector3 dictRef="g:coupling.g">0.216 0.095 -0.311</vector3>
                        <vector3 dictRef="g:coupling.ten">0.202 0.089 -0.291</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0723 0.9663 0.2471 0.9918 0.0433 0.1206 -0.1058 -0.2538 0.9614</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0941 0.0446 0.0495</vector3>
                        <vector3 dictRef="g:coupling.mhz">6.812 -3.228 -3.584</vector3>
                        <vector3 dictRef="g:coupling.g">2.431 -1.152 -1.279</vector3>
                        <vector3 dictRef="g:coupling.ten">2.272 -1.077 -1.195</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0105 -0.4122 0.911 -0.0227 0.9107 0.4123 0.9997 0.025 -2.0E-4</matrix>
                        <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.008 -0.006 0.015</vector3>
                        <vector3 dictRef="g:coupling.g">-0.003 -0.002 0.005</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.003 -0.002 0.005</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1378 -0.2197 0.9658 0.9258 0.3751 -0.0468 -0.352 0.9006 0.2551</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0015 6.0E-4 9.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.058 0.025 0.033</vector3>
                        <vector3 dictRef="g:coupling.g">-0.021 0.009 0.012</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.019 0.008 0.011</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0936 0.961 0.2601 0.2668 -0.2274 0.9365 0.9592 0.1571 -0.2351</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0556 0.025 0.0306</vector3>
                        <vector3 dictRef="g:coupling.mhz">-2.144 0.963 1.182</vector3>
                        <vector3 dictRef="g:coupling.g">-0.765 0.344 0.422</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.715 0.321 0.394</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3321 -0.1785 0.9262 0.9336 0.2025 -0.2958 -0.1347 0.9629 0.2339</matrix>
                        <vector3 dictRef="g:coupling.au">-0.2116 -0.2054 0.417</vector3>
                        <vector3 dictRef="g:coupling.mhz">-8.161 -7.921 16.082</vector3>
                        <vector3 dictRef="g:coupling.g">-2.912 -2.827 5.739</vector3>
                        <vector3 dictRef="g:coupling.ten">-2.722 -2.642 5.365</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.283 0.7646 -0.579 -0.5173 0.3867 0.7635 0.8077 0.5156 0.2861</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0262 -0.0197 0.0459</vector3>
                        <vector3 dictRef="g:coupling.mhz">-1.009 -0.761 1.77</vector3>
                        <vector3 dictRef="g:coupling.g">-0.36 -0.271 0.632</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.337 -0.254 0.59</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0458 -0.3609 0.9315 0.1595 0.9178 0.3634 0.9861 -0.1653 -0.0155</matrix>
                        <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.043 -0.039 0.083</vector3>
                        <vector3 dictRef="g:coupling.g">-0.015 -0.014 0.03</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.014 -0.013 0.028</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0273 -0.1953 0.9804 -0.0371 0.9803 0.1942 0.9989 0.0311 0.034</matrix>
                        <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.062 -0.058 0.12</vector3>
                        <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.043</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.021 -0.019 0.04</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0515 0.2022 0.978 -0.1937 0.9587 -0.2085 0.9797 0.2002 0.0102</matrix>
                        <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.041 -0.036 0.077</vector3>
                        <vector3 dictRef="g:coupling.g">-0.015 -0.013 0.028</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.014 -0.012 0.026</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0185 0.5041 0.8635 -0.0423 0.8632 -0.503 0.9989 0.0272 -0.0373</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.017 -0.017 0.034</vector3>
                        <vector3 dictRef="g:coupling.g">-0.006 -0.006 0.012</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.006 -0.006 0.011</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1008 0.8902 -0.4443 0.2154 0.4165 0.8833 0.9713 -0.1847 -0.1498</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.018 -0.017 0.035</vector3>
                        <vector3 dictRef="g:coupling.g">-0.006 -0.006 0.012</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.006 -0.006 0.012</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0403 -0.6668 0.7441 0.1227 0.7424 0.6587 0.9916 -0.0648 -0.1117</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.015 -0.015 0.03</vector3>
                        <vector3 dictRef="g:coupling.g">-0.005 -0.005 0.011</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.005 -0.005 0.01</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0527 0.3044 0.9511 -0.1225 0.9432 -0.3087 0.9911 0.1328 0.0124</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.013 -0.013 0.027</vector3>
                        <vector3 dictRef="g:coupling.g">-0.005 -0.005 0.009</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.004 -0.004 0.009</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0148 0.9812 0.1924 -0.0207 -0.1927 0.981 0.9997 0.0106 0.0231</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0018 -0.0013 0.0031</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.238 -0.175 0.414</vector3>
                        <vector3 dictRef="g:coupling.g">-0.085 -0.063 0.148</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.079 -0.058 0.138</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0977 0.9477 0.3038 0.0984 -0.3129 0.9447 0.9903 -0.0624 -0.1238</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.01 -0.01 0.02</vector3>
                        <vector3 dictRef="g:coupling.g">-0.004 -0.004 0.007</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.003 -0.003 0.007</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1777 -0.2373 0.955 0.9831 7.0E-4 0.1831 -0.0441 0.9714 0.2332</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0157 -0.0063 0.0221</vector3>
                        <vector3 dictRef="g:coupling.mhz">-2.111 -0.851 2.962</vector3>
                        <vector3 dictRef="g:coupling.g">-0.753 -0.304 1.057</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.704 -0.284 0.988</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0813 -0.4829 0.8719 0.1966 0.8654 0.461 0.9771 -0.1339 -0.1653</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 1.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.009 -0.008 0.017</vector3>
                        <vector3 dictRef="g:coupling.g">-0.003 -0.003 0.006</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.003 -0.003 0.006</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0308 0.9814 0.1894 -0.5841 -0.1715 0.7934 0.8111 -0.0862 0.5785</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0865 0.0377 0.0488</vector3>
                        <vector3 dictRef="g:coupling.mhz">-11.604 5.059 6.544</vector3>
                        <vector3 dictRef="g:coupling.g">-4.141 1.805 2.335</vector3>
                        <vector3 dictRef="g:coupling.ten">-3.871 1.688 2.183</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6349 -0.2405 0.7342 0.7596 -0.0205 0.6501 -0.1412 0.9704 0.1957</matrix>
                        <vector3 dictRef="g:coupling.au">-0.1051 -0.0903 0.1954</vector3>
                        <vector3 dictRef="g:coupling.mhz">-14.099 -12.116 26.215</vector3>
                        <vector3 dictRef="g:coupling.g">-5.031 -4.323 9.354</vector3>
                        <vector3 dictRef="g:coupling.ten">-4.703 -4.041 8.744</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7694 0.1505 0.6208 -0.5762 -0.256 0.7762 -0.2758 0.9549 0.1103</matrix>
                        <vector3 dictRef="g:coupling.au">-0.3527 -0.3426 0.6953</vector3>
                        <vector3 dictRef="g:coupling.mhz">-47.331 -45.973 93.304</vector3>
                        <vector3 dictRef="g:coupling.g">-16.889 -16.404 33.293</vector3>
                        <vector3 dictRef="g:coupling.ten">-15.788 -15.335 31.123</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4483 0.0341 0.8932 -0.1193 0.9926 0.022 0.8859 0.1164 -0.4491</matrix>
                        <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.37 -0.258 0.628</vector3>
                        <vector3 dictRef="g:coupling.g">-0.132 -0.092 0.224</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.123 -0.086 0.209</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8991 0.0221 0.4371 -0.0417 0.9985 0.0352 -0.4357 -0.0499 0.8987</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0217 -0.0084 0.0301</vector3>
                        <vector3 dictRef="g:coupling.mhz">-11.576 -4.459 16.035</vector3>
                        <vector3 dictRef="g:coupling.g">-4.131 -1.591 5.722</vector3>
                        <vector3 dictRef="g:coupling.ten">-3.861 -1.487 5.349</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1732 -0.5058 0.8451 0.8557 -0.5021 -0.1252 0.4876 0.7015 0.5198</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0062 -0.0058 0.012</vector3>
                        <vector3 dictRef="g:coupling.mhz">-3.327 -3.085 6.412</vector3>
                        <vector3 dictRef="g:coupling.g">-1.187 -1.101 2.288</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.11 -1.029 2.139</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0929 0.8833 -0.4595 -0.3605 0.4004 0.8425 0.9281 0.2439 0.2812</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0112 -0.0089 0.0201</vector3>
                        <vector3 dictRef="g:coupling.mhz">-5.975 -4.752 10.727</vector3>
                        <vector3 dictRef="g:coupling.g">-2.132 -1.696 3.828</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.993 -1.585 3.578</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0471 0.6347 0.7714 0.2161 0.7475 -0.6282 0.9752 -0.1962 0.102</matrix>
                        <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.123 -0.121 0.244</vector3>
                        <vector3 dictRef="g:coupling.g">-0.044 -0.043 0.087</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.041 -0.04 0.081</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2109 0.1094 0.9714 0.0122 0.9939 -0.1093 0.9774 0.0112 0.2109</matrix>
                        <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.264 -0.255 0.519</vector3>
                        <vector3 dictRef="g:coupling.g">-0.094 -0.091 0.185</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.088 -0.085 0.173</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1621 0.7819 -0.602 0.2236 0.5651 0.7942 0.9611 -0.2633 -0.0832</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.065 -0.063 0.127</vector3>
                        <vector3 dictRef="g:coupling.g">-0.023 -0.022 0.045</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.022 -0.021 0.042</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1019 0.9197 -0.3791 0.2916 0.3367 0.8953 0.9511 -0.2018 -0.2338</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.062 -0.06 0.122</vector3>
                        <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.044</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.041</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0458 0.8465 0.5305 0.0879 -0.5324 0.8419 0.9951 0.0081 -0.0988</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 1.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.036 -0.036 0.072</vector3>
                        <vector3 dictRef="g:coupling.g">-0.013 -0.013 0.026</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.012 -0.012 0.024</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1504 0.9487 -0.2781 0.2374 0.2384 0.9417 0.9597 -0.2076 -0.1893</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 1.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.036 -0.036 0.072</vector3>
                        <vector3 dictRef="g:coupling.g">-0.013 -0.013 0.026</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.012 -0.012 0.024</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0733 0.9651 -0.2513 0.1944 0.2333 0.9528 0.9782 -0.1187 -0.1705</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 1.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.027 -0.027 0.054</vector3>
                        <vector3 dictRef="g:coupling.g">-0.01 -0.01 0.019</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.009 -0.009 0.018</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3684 -11.1986 -4.5920</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.8677</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-346.1134 -188.1274 -199.3370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.9055 -16.6148 -6.3950</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-101.5874 56.3985 45.1889 -40.9055 -16.6148 -6.3950</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-130.2221 92.8007 -174.0698 -24.5170 -211.0606 -215.4396 76.1458 18.7454 -80.4343 -62.7152</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22600.7971 -1580.9058 -1768.6243 -763.0145 333.8215 -258.2282 -198.1832 202.2171 -201.4143 -3797.4550 -4148.3533 -545.0064 -71.5407 61.8068 -122.3987</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">-1987.1209671</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.761953</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750061</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.937E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.639E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-75.5277603,41.930914,33.5968464,-30.4122277,-12.3526743,-4.7545249</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N5O5S2)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-2.7995922 -5.3784534 -0.6095225</array>
               </module>
            </module>
            <molecule formalCharge="-2" id="mol9999" spinMultiplicity="2">
               <atomArray>
                  <atom elementType="S" id="a1" x3="1.6509121" y3="-1.93252714" z3="-0.65231439">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000731 0.000000398 0.000000665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001282 -0.000001224 -0.000005249</array>
                     </property>
                     <property dictRef="cc:force">
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                  </atom>
                  <atom elementType="H" id="a36" x3="5.835513" y3="-2.914263" z3="-1.727072">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a37" x3="7.371955" y3="-1.898379" z3="-1.736805">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a38" x3="-4.358758" y3="-0.703391" z3="2.634869">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C14H12N5O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.31029999999976</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/14C.5N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6509,-1.9325,-.6523;-6.6953,-.6154,1.7113;1.5879,2.1737,1.0892;4.6413,1.4964,2.1754;5.3928,1.889,.0742;-2.0866,-.5496,2.2402;-3.4649,.4558,-2.1134;2.5874,.0115,.9828;-.6524,-.0788,.5294;-2.6187,.2627,-1.1514;-5.3928,-.0876,-.4683;-7.6672,-.5323,-.9834;1.6791,-1.1313,.9915;.5141,-.1415,1.3397;1.5897,.9626,1.1457;3.8891,.058,.4676;3.4803,-2.1755,-.6869;4.3349,-.9768,-.3034;4.7247,1.276,.943;-1.9192,-.255,1.0475;5.7241,-.9994,-.7673;-3.0221,-.068,.0769;6.3306,-1.9902,-1.4443;-4.4181,-.2392,.4994;-4.9255,-.5273,1.7377;-6.7253,-.0514,-.052;-.6179,.1983,-.4452;-5.0436,.1884,-1.3976;-7.6465,-1.5486,-1.1123;-8.6138,-.2604,-.7428;1.9283,-1.872,1.7557;.1939,-.2518,2.3788;3.7242,-3.0457,-.067;3.6927,-2.4563,-1.7218;6.29,-.1054,-.5243;5.8355,-2.9143,-1.7271;7.372,-1.8984,-1.7368;-4.3588,-.7034,2.6349;</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">cefdinir opt 6-31G**</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -2 Multiplicity = 2</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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">13 17 25 26 15 19 19 20 10 13 15 16 14 20 27 22 24 26 28 26 29 30 14 31 15 32 18 19 18 33 34 21 22 23 35 24 36 37 25 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8289 1.8458 1.7722 1.8516 1.2124 1.2548 1.2558 1.2399 1.2957 1.4598 1.388 1.4007 1.4217 1.3799 1.0139 1.3345 1.3819 1.3965 1.0304 1.4093 1.0247 1.0138 1.5679 1.0931 1.5536 1.0929 1.3653 1.5517 1.5213 1.0958 1.0932 1.4648 1.481 1.3444 1.0856 1.4686 1.0858 1.0856 1.3689 1.0757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">13 25 13 13 15 14 14 20 7 24 24 26 26 26 29 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 33 16 16 17 4 4 5 6 6 9 18 18 23 10 10 20 21 21 36 11 11 22 2 2 24 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">17 26 15 16 16 20 27 27 22 26 28 28 29 30 30 8 14 31 14 31 31 13 15 32 15 32 32 8 14 14 18 19 19 18 33 34 33 34 34 17 21 21 5 16 16 9 22 22 23 35 35 20 24 24 36 37 37 22 25 25 24 38 38 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">93.3955 90.8707 95.0772 127.3291 133.5036 122.252 122.1418 115.2809 121.5289 117.8466 114.9578 125.8227 114.0848 112.0632 108.3475 110.3184 117.6949 109.5753 88.249 113.1282 116.2228 120.7255 117.7479 107.8122 84.6319 111.419 113.162 132.8545 135.6136 91.4523 119.0801 114.4468 126.3028 116.6384 108.3349 104.1305 110.9794 109.3788 106.7574 123.7845 120.0179 116.1559 128.9832 113.7653 117.2452 121.0267 124.0459 114.9274 126.7715 114.2488 118.9793 114.1704 125.5195 120.309 123.5489 120.4031 116.0475 117.147 113.2744 129.5777 111.5408 122.0357 126.4144 105.1043 122.4323 115.5876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">17 17 17 13 13 13 26 26 25 25 15 15 15 16 16 16 13 13 16 16 13 13 15 15 20 20 20 27 27 27 14 14 27 27 7 7 26 26 28 28 24 24 28 28 29 29 30 30 1 1 1 8 8 8 31 31 31 9 9 13 13 32 32 8 8 19 19 8 8 18 18 1 1 33 33 34 34 16 16 17 17 6 6 9 9 18 18 35 35 10 10 20 20 11 11 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">13 13 13 17 17 17 25 25 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 20 20 20 20 22 22 24 24 24 24 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">8 14 31 18 33 34 24 38 11 12 1 14 31 1 14 31 3 14 3 14 18 19 18 19 13 15 32 13 15 32 6 22 6 22 20 24 22 25 22 25 2 12 2 12 2 11 2 11 9 15 32 9 15 32 9 15 32 3 8 3 8 3 8 17 21 17 21 4 5 4 5 16 21 16 21 16 21 23 35 23 35 10 24 10 24 36 37 36 37 11 25 11 25 2 38 2 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">55.1973 154.2625 -69.9876 -47.1369 78.8923 -167.7392 -5.8637 175.1701 9.8456 144.394 112.9278 -6.0528 -123.9345 -46.6088 -165.5894 76.5289 -170.9426 6.1079 -13.4789 163.5716 11.2793 -164.2746 -140.0283 44.4179 124.5429 -134.5214 -5.0386 -62.318 38.6177 168.1005 -3.9662 176.1403 -177.5434 2.5631 179.7417 -0.6465 -170.7952 8.8947 -3.3795 176.3103 -12.4812 -150.6523 -178.3812 43.4477 -58.596 71.6876 64.9919 -164.7245 12.5221 -106.6967 140.5034 124.627 5.4081 -107.3917 -120.3489 120.4323 7.6324 49.1867 -127.7221 171.2207 -5.688 -77.7558 105.3355 2.2524 -175.3059 177.2286 -0.3297 45.4976 -135.3353 -129.68 49.4871 23.1007 -159.2545 -101.5973 76.0475 140.873 -41.4823 174.7554 -5.4907 -2.9838 176.7701 179.198 -0.4361 -0.9123 179.4536 -0.1518 -179.8627 -179.8953 0.3938 2.2561 -177.3742 -178.154 2.2156 -0.0433 178.8676 179.5986 -1.4904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="108">0.00155 0.00204 0.00253 0.00300 0.00405 0.00528 0.00679 0.00864 0.00950 0.00967 0.01067 0.01171 0.01368 0.01531 0.01559 0.01703 0.01777 0.01998 0.02143 0.02389 0.02503 0.02845 0.02964 0.02996 0.03123 0.03226 0.03567 0.03726 0.04257 0.04945 0.05329 0.05532 0.05590 0.06110 0.06609 0.06693 0.07227 0.08800 0.09047 0.09090 0.09425 0.10192 0.10641 0.10766 0.10937 0.11529 0.12114 0.13524 0.13543 0.14456 0.15185 0.15776 0.16305 0.16675 0.16791 0.17167 0.17658 0.17952 0.18579 0.18989 0.19572 0.19747 0.20020 0.21161 0.21576 0.22391 0.22915 0.23215 0.23573 0.24648 0.25469 0.26666 0.27803 0.31266 0.32456 0.32809 0.33084 0.33382 0.33803 0.33991 0.34176 0.34280 0.35593 0.36192 0.36380 0.36413 0.38258 0.38431 0.39398 0.39722 0.40186 0.41160 0.42755 0.42891 0.43303 0.44529 0.45988 0.46029 0.49319 0.53813 0.57654 0.57933 0.59304 0.60540 0.76268 0.76414 0.84579 1.05157</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 75.49 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00003447 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="203">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000001 0.000000 0.000158 0.000034</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">-5.895410e-11</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="741">0.000000 8.773900 0.000000 4.460667 8.762255 0.000000 5.356857 11.540949 3.310891 0.000000 5.397588 12.452932 3.948274 2.265853 0.000000 4.924243 4.639411 4.716218 7.032411 8.159671 0.000000 5.831867 5.119692 6.223991 9.229696 9.235773 4.675881 0.000000 2.707369 9.332344 2.384388 2.801017 3.495854 4.872602 6.812806 0.000000 3.184061 6.180760 3.225752 5.763104 6.373702 2.281505 3.896224 3.272604 0.000000 4.826784 5.058171 5.134908 8.080678 8.266307 3.527854 1.295662 5.632186 2.609265 0.000000 7.283618 2.593487 7.501224 10.496695 10.978634 4.298844 2.591905 8.111637 4.844251 2.878312 0.000000 9.428553 2.865872 9.862769 12.868284 13.324630 6.444752 4.462308 10.455555 7.190411 5.113462 2.374056 0.000000 1.828887 8.421136 3.307617 4.132880 4.873909 4.009786 6.214492 1.459775 2.599450 5.000632 7.296009 9.571448 0.000000 2.910055 7.234547 2.564266 4.518236 5.433792 2.782305 5.302190 2.109334 1.421688 4.022883 6.177633 8.513734 1.567870 0.000000 3.408573 8.452943 1.212381 3.264532 4.058298 4.123129 6.035567 1.387965 2.547818 4.845373 7.243165 9.615556 2.101428 1.553558 0.000000 3.197777 10.678467 3.187145 2.356151 2.401800 6.262589 7.803910 1.400690 4.543946 6.709274 9.330043 11.661965 2.563717 3.491515 2.562231 0.000000 1.845752 10.570156 5.064679 4.798302 4.556050 6.496278 7.562712 2.892773 4.791119 6.584708 9.118009 11.271842 2.674229 4.128271 4.096376 2.547271 0.000000 2.870389 11.218589 4.405829 3.515019 3.078107 6.920184 8.134273 2.384342 5.135541 7.113992 9.769666 12.029616 2.958720 4.242229 3.660258 1.365342 1.521311 0.000000 4.720951 11.601052 3.266034 1.254810 1.255769 7.170033 8.779738 2.483639 5.560519 7.703164 10.306023 12.670436 3.882337 4.460432 3.157095 1.551653 4.014676 2.603912 0.000000 4.295236 4.835487 4.266115 6.883277 7.681786 1.239869 3.589656 4.514931 1.379937 2.364856 3.793611 6.102552 3.703884 2.453421 3.715492 5.845528 5.987541 6.438966 6.818806 0.000000 4.180316 12.670211 5.533890 4.007687 3.026744 8.381845 9.400462 3.731496 6.571870 8.446525 11.158250 13.401234 4.412809 5.685076 4.960094 2.451676 2.534670 1.464773 3.016845 7.891026 0.000000 5.083766 4.057566 5.225046 8.098003 8.639450 2.405518 2.295205 5.682672 2.412491 1.334497 2.432700 4.787214 4.905884 3.755582 4.844897 6.923295 6.877868 7.422661 7.910013 1.480958 8.836065 0.000000 4.746533 13.472985 6.800655 5.302067 4.270036 9.300494 10.118407 4.889636 7.504042 9.233130 11.916738 14.081021 5.320373 6.708149 6.156469 3.716329 2.955011 2.512138 4.352601 8.790791 1.344442 9.668497 0.000000 6.405188 2.606956 6.499296 9.375129 10.048065 2.926142 2.866705 7.026597 3.769207 2.492933 1.381853 3.583515 6.181713 5.004206 6.160822 8.312513 8.218305 8.820654 9.278066 2.558326 10.249243 1.468553 11.062404 0.000000 7.136959 1.772217 7.080929 9.788254 10.727230 2.883079 4.234462 7.569923 4.463238 3.780535 2.297476 3.862866 6.674022 5.467778 6.709583 8.924813 8.902382 9.493376 9.849339 3.096510 10.950475 2.567544 11.788292 1.368927 0.000000 8.605784 1.851594 8.681106 11.685710 12.273125 5.198025 3.890536 9.370203 6.100715 4.262767 1.396497 1.409255 8.537488 7.372500 8.461811 10.627621 10.443571 11.101718 11.569519 4.934451 12.505936 3.705514 13.272225 2.379606 2.582419 0.000000 3.119395 6.499847 3.334946 6.017618 6.265547 3.150839 3.309793 3.513963 1.013854 2.122775 4.783489 7.107482 3.017925 2.140742 2.826452 4.600604 4.742171 5.092296 5.624199 2.031521 6.462164 2.474579 7.353110 3.940184 4.883358 6.125127 0.000000 7.061890 3.611087 7.355368 10.405484 10.676002 4.745718 1.753836 7.995599 4.802865 2.438473 1.030381 2.752156 7.255617 6.204014 7.146246 9.126250 8.874100 9.513778 10.103484 3.992124 10.851375 2.515294 11.581007 2.042739 3.218168 2.167080 4.527031 0.000000 9.316714 3.122281 10.196841 13.079415 13.536967 6.568837 4.743984 10.562024 7.333041 5.344262 2.761996 1.024658 9.569085 8.636452 9.834284 11.753596 11.152553 12.022339 12.854926 6.256221 13.386374 4.999211 13.987986 3.838630 4.070605 2.052921 7.273115 3.142278 0.000000 10.400393 3.135166 10.646773 13.685701 14.194080 7.182300 5.376045 11.336565 8.064430 6.031686 3.237285 1.013834 10.474236 9.363182 10.448615 12.565325 12.244877 12.975966 13.532059 6.929826 14.356971 5.654761 15.060458 4.375774 4.452826 2.021687 8.014552 3.657374 1.652813 0.000000 2.424726 8.714781 4.114279 4.345379 5.382895 4.254736 7.033858 2.139936 3.373315 5.803741 7.856728 10.068317 1.093095 2.273241 2.919164 3.037887 2.909848 3.291427 4.288349 4.233102 4.640649 5.529759 5.443710 6.672369 6.984461 9.025874 3.951329 7.924378 10.000345 10.953300 0.000000 3.759733 6.931000 3.080425 4.782967 6.076438 2.304034 5.836701 2.783358 2.041132 4.542873 6.272456 8.554522 2.214534 1.092902 2.223431 4.171699 4.888730 4.986836 4.992382 2.497488 6.406317 3.959102 7.436176 4.980194 5.166702 7.336463 2.972634 6.471948 8.679941 9.344465 2.453860 0.000000 2.424908 10.845991 5.756925 5.147813 5.211076 6.731971 8.254180 3.426485 5.320998 7.235595 9.593255 11.701331 2.994633 4.551720 4.700311 3.153694 1.095834 2.170022 4.549444 6.393584 2.945690 7.375567 3.131105 8.630990 9.187867 10.870032 5.433224 9.439497 11.516387 12.666513 2.815222 5.123606 0.000000 2.363702 11.094437 5.811056 5.631344 4.999775 7.261786 7.737258 3.824481 5.440652 6.895807 9.472468 11.545319 3.629351 4.983460 4.932941 3.339730 1.093198 2.147822 4.700598 6.633859 2.675854 7.350310 2.693064 8.696781 9.484879 10.821548 5.220870 9.133581 11.391803 12.539137 3.943110 5.823821 1.756908 0.000000 4.987524 13.186188 5.468749 3.545764 2.267357 8.832130 9.899401 3.999239 7.021919 8.938305 11.682877 13.971238 4.960809 6.069278 5.101138 2.602848 3.493710 2.151779 2.551679 8.359610 1.085573 9.331468 2.097671 10.757680 11.449062 13.023914 6.914970 11.370946 14.023332 14.906137 5.229084 6.753629 3.929000 3.702203 0.000000 4.430552 13.195805 7.201445 6.009133 5.149002 9.170111 9.899743 5.143326 7.431349 9.049779 11.646837 13.731358 5.276855 6.738766 6.427251 4.176084 2.678599 2.834111 5.091262 8.654786 2.144783 9.476910 1.085828 10.828169 11.554300 12.991351 7.278558 11.317691 13.564955 14.723927 5.336928 7.468281 2.688965 2.191218 3.089140 0.000000 5.823025 14.540430 7.617315 5.855489 4.641254 10.348928 11.096045 5.825456 8.534471 10.238483 12.954777 15.119861 6.359274 7.718924 7.065986 4.562611 4.040338 3.482427 4.926010 9.837607 2.112655 10.708648 1.085596 12.114385 12.852224 14.317187 8.360728 12.594271 15.035519 16.100150 6.467778 8.436495 4.172574 3.721340 2.419839 1.841948 0.000000 6.959345 2.513999 6.784453 9.276348 10.410126 2.311283 4.968735 7.175612 4.308136 4.277489 3.328394 4.905829 6.272140 5.073266 6.354343 8.561735 8.640116 9.180892 9.449305 2.944861 10.645527 2.955245 11.513318 2.186144 1.075661 3.639345 4.928892 4.186314 5.056195 5.450689 6.454863 4.582135 8.838608 9.320915 11.123526 11.306530 12.575737 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4830827 0.0656089 0.0628227</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">-1987.12096712</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</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=11111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   117 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  0 Test12= 7.29D-14 1.00D-09 XBig12= 8.09D+02 1.25D+01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   114 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  1 Test12= 7.29D-14 1.00D-09 XBig12= 2.22D+02 1.36D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  2 Test12= 7.29D-14 1.00D-09 XBig12= 3.92D+00 1.70D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  3 Test12= 7.29D-14 1.00D-09 XBig12= 3.57D-02 3.36D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  4 Test12= 7.29D-14 1.00D-09 XBig12= 3.04D-04 2.11D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">112 vectors produced by pass  5 Test12= 7.29D-14 1.00D-09 XBig12= 1.23D-06 9.37D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">82 vectors produced by pass  6 Test12= 7.29D-14 1.00D-09 XBig12= 4.75D-09 5.29D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">28 vectors produced by pass  7 Test12= 7.29D-14 1.00D-09 XBig12= 1.70D-11 2.61D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 7.29D-14 1.00D-09 XBig12= 1.02D-13 2.46D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 7.29D-14 1.00D-09 XBig12= 1.20D-15 5.13D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 10 Test12= 7.29D-14 1.00D-09 XBig12= 9.98D-16 2.03D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   800 with   117 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      337.15 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 cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">434.222 -24.424 251.652 -51.513 29.942 325.571</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">435.079 -36.076 317.634 -65.100 17.668 467.969</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="38">S S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="38">33 33 17 17 17 17 17 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.00000 0.08598 0.00000 -0.00000 0.00000 0.00047 -0.00460 0.00000 0.00006 -0.00370 0.02389 0.10558 0.00005 -0.00002 0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00082 0.00000 0.00456 -0.00000 -0.01297 0.02009 0.25919 -0.00002 -0.00226 0.01937 0.00166 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00248</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.00114 29.53185 -0.00052 0.00002 -0.00004 -0.28285 2.78822 0.00041 0.02026 -1.19568 7.71815 34.11320 0.05825 -0.01962 0.06657 -0.00051 -0.00123 0.00109 0.00012 -0.92123 0.00037 5.12597 -0.00025 -14.57702 22.59014 291.38269 -0.08489 -10.12013 86.57437 7.41937 0.00032 0.01484 0.00037 0.00083 -0.00004 0.00014 0.00016 -11.09235</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.00041 10.53770 -0.00019 0.00001 -0.00002 -0.10093 0.99491 0.00015 0.00723 -0.42665 2.75403 12.17244 0.02078 -0.00700 0.02375 -0.00018 -0.00044 0.00039 0.00004 -0.32872 0.00013 1.82907 -0.00009 -5.20144 8.06072 103.97259 -0.03029 -3.61111 30.89189 2.64741 0.00012 0.00530 0.00013 0.00030 -0.00001 0.00005 0.00006 -3.95803</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="38">0.00038 9.85076 -0.00017 0.00001 -0.00001 -0.09435 0.93005 0.00014 0.00676 -0.39883 2.57450 11.37894 0.01943 -0.00654 0.02221 -0.00017 -0.00041 0.00036 0.00004 -0.30729 0.00012 1.70984 -0.00008 -4.86237 7.53526 97.19480 -0.02832 -3.37571 28.87810 2.47483 0.00011 0.00495 0.00012 0.00028 -0.00001 0.00005 0.00005 -3.70001</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="38">0.000418 -0.379813 0.000442 0.000186 0.000155 -0.004108 0.043944 0.000381 0.000629 0.029482 -0.194776 0.022563 0.000591 0.000894 0.000541 0.000252 0.000239 0.000216 0.000193 0.003079 0.000148 -0.006583 0.000119 0.044866 -0.090545 -0.269661 0.000777 -0.011849 -0.001563 0.016065 0.000424 0.000907 0.000211 0.000196 0.000133 0.000119 0.000094 -0.004286</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="38">-0.000213 0.784477 -0.000175 -0.000091 -0.000074 0.010958 -0.084625 -0.000175 0.000717 -0.049308 0.371457 -0.006050 -0.000273 -0.000435 -0.000238 -0.000126 -0.000119 -0.000109 -0.000093 -0.001758 -0.000076 0.019946 -0.000060 -0.081819 0.177859 0.603535 -0.000461 -0.008269 0.002860 -0.008969 -0.000202 -0.000478 -0.000095 -0.000102 -0.000068 -0.000059 -0.000048 -0.002880</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="38">-0.000205 -0.404664 -0.000267 -0.000095 -0.000081 -0.006849 0.040682 -0.000206 -0.001347 0.019826 -0.176682 -0.016513 -0.000319 -0.000459 -0.000302 -0.000127 -0.000120 -0.000107 -0.000100 -0.001321 -0.000072 -0.013363 -0.000059 0.036953 -0.087313 -0.333874 -0.000317 0.020118 -0.001297 -0.007096 -0.000222 -0.000429 -0.000116 -0.000094 -0.000066 -0.000060 -0.000046 0.007166</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="38">-0.000126 -0.166979 0.000227 0.000044 0.000043 0.000744 0.009820 0.000014 -0.000005 0.008107 -0.080369 0.028719 -0.000149 0.000041 0.000166 0.000010 -0.000070 -0.000021 0.000039 0.000053 -0.000014 -0.001614 -0.000025 0.002981 -0.041410 -0.274471 0.000168 0.000570 0.006048 0.006754 -0.000131 0.000016 -0.000091 -0.000066 0.000002 -0.000040 -0.000018 -0.003999</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="38">-0.000133 0.022319 -0.000032 0.000036 -0.000012 0.001672 0.001978 -0.000001 -0.000306 0.000681 -0.021523 0.014105 -0.000013 0.000046 0.000010 -0.000014 -0.000056 -0.000037 0.000004 0.000103 -0.000028 0.001302 -0.000031 0.005917 -0.001007 -0.036396 -0.000745 -0.020283 0.004578 0.007474 0.000068 0.000303 -0.000028 -0.000076 -0.000020 -0.000037 -0.000025 0.014154</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="38">0.000028 -0.196782 -0.000026 0.000005 -0.000002 0.004390 -0.034335 0.000018 0.000506 -0.020345 0.141182 0.012535 0.000012 0.000007 -0.000005 -0.000001 0.000013 0.000004 -0.000000 -0.000088 0.000001 0.008566 0.000005 -0.023634 0.056860 0.108351 -0.000093 -0.001852 0.006684 0.002919 -0.000016 0.000002 0.000010 0.000017 -0.000000 0.000008 0.000003 0.000004</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15715.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T13:25:55.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-19.06237 -19.06215 -14.37544 -14.37231 -14.34771 -14.34092 -14.32244 -10.29504 -10.28043 -10.25431 -10.25374 -10.23858 -10.23727 -10.21992 -10.21914 -10.21621 -10.19558 -10.19554 -10.18183 -10.18038 -10.17212 -7.93872 -7.93143 -5.90345 -5.90066 -5.89551 -5.89334 -5.89236 -5.88843 -1.05040 -1.03691 -1.02095 -0.99821 -0.97696 -0.95204 -0.91323 -0.90918 -0.87195 -0.82757 -0.80503 -0.78699 -0.76818 -0.75739 -0.70525 -0.69308 -0.68056 -0.63707 -0.60734 -0.59848 -0.59026 -0.56829 -0.55791 -0.54692 -0.54167 -0.50912 -0.49667 -0.48818 -0.48334 -0.46881 -0.46359 -0.44938 -0.44806 -0.43710 -0.43347 -0.42467 -0.42181 -0.41286 -0.41046 -0.40088 -0.40025 -0.39559 -0.39409 -0.38289 -0.37695 -0.37481 -0.36432 -0.36372 -0.35979 -0.35161 -0.34617 -0.32561 -0.32357 -0.30568 -0.28064 -0.27889 -0.27651 -0.26681 -0.24929 -0.24334 -0.23497 -0.23456 -0.22236 -0.21588 -0.20921 -0.19586 -0.18698 -0.17909 -0.11270</array>
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="102">-88.87761 -88.86887 -19.13646 -19.10785 -19.10747 -19.06237 -19.06215 -14.37544 -14.37280 -14.34770 -14.33735 -14.32178 -10.29504 -10.28045 -10.25431 -10.25374 -10.23859 -10.22702 -10.21992 -10.21914 -10.21746 -10.19554 -10.19521 -10.18183 -10.17786 -10.17212 -7.93872 -7.93038 -5.90345 -5.90066 -5.89458 -5.89334 -5.89153 -5.88576 -1.05040 -1.03783 -1.02096 -0.99821 -0.97696 -0.94426 -0.91319 -0.90917 -0.86729 -0.82757 -0.80503 -0.78693 -0.76212 -0.75730 -0.70245 -0.69199 -0.68054 -0.63715 -0.60724 -0.59732 -0.58320 -0.56641 -0.55471 -0.54575 -0.54142 -0.50640 -0.49400 -0.48791 -0.47703 -0.46865 -0.46341 -0.44870 -0.44649 -0.43710 -0.43270 -0.42336 -0.42140 -0.41105 -0.40937 -0.40072 -0.39937 -0.39534 -0.38942 -0.38258 -0.37692 -0.37056 -0.36401 -0.36293 -0.35487 -0.35095 -0.34563 -0.32529 -0.32046 -0.30567 -0.28047 -0.27836 -0.26436 -0.25139 -0.24560 -0.24314 -0.23478 -0.22879 -0.22236 -0.21585 -0.20921 -0.19585 -0.17958 -0.17283</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="356">-0.03178 -0.02303 -0.00946 0.01760 0.03320 0.04015 0.04732 0.06426 0.07167 0.10414 0.11397 0.11816 0.11978 0.12930 0.13574 0.14680 0.14999 0.15338 0.16088 0.16932 0.17281 0.17515 0.18874 0.19783 0.20542 0.21249 0.21577 0.22522 0.24730 0.25074 0.26038 0.27516 0.28440 0.30242 0.30633 0.31694 0.32848 0.33703 0.34041 0.34665 0.35697 0.35900 0.36502 0.37273 0.38305 0.38969 0.39777 0.39979 0.40475 0.41945 0.42266 0.43689 0.43999 0.45890 0.47102 0.47198 0.49767 0.51642 0.53192 0.53729 0.54314 0.54402 0.55094 0.56681 0.57053 0.57418 0.57759 0.58129 0.60213 0.60644 0.61628 0.61921 0.62850 0.63045 0.63234 0.64395 0.64561 0.64964 0.65708 0.66492 0.67167 0.68593 0.68855 0.69524 0.70426 0.70946 0.71822 0.72152 0.72221 0.73042 0.74149 0.74327 0.76744 0.78261 0.78529 0.79945 0.80705 0.81778 0.82343 0.83060 0.83368 0.83639 0.83716 0.84773 0.85476 0.86038 0.86820 0.87069 0.87330 0.87416 0.88360 0.89926 0.90244 0.90613 0.90875 0.91788 0.92301 0.93300 0.93742 0.94019 0.94459 0.95707 0.96212 0.97025 0.97680 0.98501 0.99856 1.00041 1.00936 1.01390 1.02144 1.02405 1.03790 1.04033 1.04472 1.05771 1.06766 1.07487 1.08479 1.09480 1.10731 1.10883 1.12009 1.12606 1.13018 1.14084 1.16213 1.18090 1.19810 1.20778 1.21061 1.22888 1.23582 1.25258 1.28174 1.29053 1.30612 1.31688 1.32178 1.32952 1.34171 1.34660 1.36938 1.38664 1.39115 1.39606 1.40148 1.41950 1.43479 1.44670 1.46081 1.48440 1.49547 1.50422 1.51085 1.52106 1.53645 1.54924 1.55932 1.57354 1.58822 1.58831 1.63658 1.64313 1.65366 1.66031 1.67511 1.68283 1.69276 1.70900 1.72197 1.74195 1.75051 1.75211 1.76975 1.77489 1.78236 1.79543 1.80340 1.82266 1.82676 1.83312 1.84506 1.85641 1.85677 1.86428 1.87294 1.87923 1.89529 1.90203 1.90368 1.91574 1.92243 1.93289 1.93899 1.94674 1.95929 1.96315 1.97215 1.97842 1.98579 1.99098 2.01099 2.01166 2.02790 2.04001 2.04384 2.05253 2.07170 2.07558 2.08321 2.09365 2.10320 2.11479 2.12499 2.14766 2.15376 2.15680 2.16229 2.17872 2.20193 2.20676 2.21837 2.23296 2.23870 2.25902 2.26235 2.27376 2.29546 2.30464 2.31265 2.31590 2.32426 2.33965 2.35210 2.36674 2.38287 2.39884 2.41523 2.42732 2.43349 2.44991 2.45229 2.45904 2.46221 2.47662 2.49013 2.51510 2.51636 2.52488 2.53395 2.53829 2.55943 2.56616 2.58091 2.58702 2.59109 2.59239 2.60041 2.62489 2.63771 2.65310 2.66499 2.67918 2.68948 2.69729 2.70823 2.72739 2.75140 2.75229 2.76218 2.77315 2.78669 2.80121 2.81721 2.82887 2.84471 2.84707 2.86044 2.89125 2.90725 2.91883 2.93824 2.94795 2.95965 2.96572 2.98830 2.99959 3.01010 3.02249 3.06584 3.10555 3.11216 3.13540 3.22857 3.26417 3.27139 3.28314 3.28977 3.32443 3.34062 3.35535 3.40868 3.44842 3.45940 3.46837 3.47290 3.53821 3.59854 3.70295 3.86872 3.91086 3.94116 3.94921 4.00066 4.04349 4.06393 4.11936 4.14715 4.16925 4.19119 4.20012 4.24089 4.27124 4.29942 4.35101 4.37887 4.42403 4.44941 4.45400 4.52236 4.59657 4.64125 4.70978 4.73652 4.96844</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.anisospin">
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0941 0.9121 -0.3989 0.2547 0.3653 0.8954 0.9624 -0.1859 -0.1979</matrix>
                        <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.01 -0.009 0.019</vector3>
                        <vector3 dictRef="g:coupling.g">-0.003 -0.003 0.007</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.003 -0.003 0.006</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1302 0.175 0.9759 0.982 0.1131 -0.1513 -0.1368 0.9781 -0.1572</matrix>
                        <vector3 dictRef="g:coupling.au">-0.437 -0.4025 0.8395</vector3>
                        <vector3 dictRef="g:coupling.mhz">-17.916 -16.501 34.417</vector3>
                        <vector3 dictRef="g:coupling.g">-6.393 -5.888 12.281</vector3>
                        <vector3 dictRef="g:coupling.ten">-5.976 -5.504 11.48</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1048 0.4566 0.8835 -0.2987 0.8329 -0.4659 0.9486 0.3127 -0.0491</matrix>
                        <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.02 0.017 -0.037</vector3>
                        <vector3 dictRef="g:coupling.g">0.007 0.006 -0.013</vector3>
                        <vector3 dictRef="g:coupling.ten">0.007 0.006 -0.013</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1262 0.0116 0.9919 -0.1482 0.9885 -0.0304 0.9809 0.1508 0.1231</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.007 0.007 -0.014</vector3>
                        <vector3 dictRef="g:coupling.g">0.003 0.003 -0.005</vector3>
                        <vector3 dictRef="g:coupling.ten">0.002 0.002 -0.005</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1555 -0.6505 0.7434 -0.0998 0.7384 0.6669 0.9828 0.1779 -0.0499</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.006 0.006 -0.012</vector3>
                        <vector3 dictRef="g:coupling.g">0.002 0.002 -0.004</vector3>
                        <vector3 dictRef="g:coupling.ten">0.002 0.002 -0.004</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3275 -0.1972 0.9241 0.9424 -0.1392 0.3043 0.0686 0.9704 0.2314</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0084 -0.0037 0.0121</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.606 0.266 -0.872</vector3>
                        <vector3 dictRef="g:coupling.g">0.216 0.095 -0.311</vector3>
                        <vector3 dictRef="g:coupling.ten">0.202 0.089 -0.291</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0723 0.9663 0.2471 0.9918 0.0433 0.1206 -0.1058 -0.2538 0.9614</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0941 0.0446 0.0495</vector3>
                        <vector3 dictRef="g:coupling.mhz">6.812 -3.228 -3.584</vector3>
                        <vector3 dictRef="g:coupling.g">2.431 -1.152 -1.279</vector3>
                        <vector3 dictRef="g:coupling.ten">2.272 -1.077 -1.195</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0105 -0.4122 0.911 -0.0227 0.9107 0.4123 0.9997 0.025 -2.0E-4</matrix>
                        <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.008 -0.006 0.015</vector3>
                        <vector3 dictRef="g:coupling.g">-0.003 -0.002 0.005</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.003 -0.002 0.005</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1378 -0.2197 0.9658 0.9258 0.3751 -0.0468 -0.352 0.9006 0.2551</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0015 6.0E-4 9.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.058 0.025 0.033</vector3>
                        <vector3 dictRef="g:coupling.g">-0.021 0.009 0.012</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.019 0.008 0.011</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0936 0.961 0.2601 0.2668 -0.2274 0.9365 0.9592 0.1571 -0.2351</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0556 0.025 0.0306</vector3>
                        <vector3 dictRef="g:coupling.mhz">-2.144 0.963 1.182</vector3>
                        <vector3 dictRef="g:coupling.g">-0.765 0.344 0.422</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.715 0.321 0.394</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3321 -0.1785 0.9262 0.9336 0.2025 -0.2958 -0.1347 0.9629 0.2339</matrix>
                        <vector3 dictRef="g:coupling.au">-0.2116 -0.2054 0.417</vector3>
                        <vector3 dictRef="g:coupling.mhz">-8.161 -7.921 16.082</vector3>
                        <vector3 dictRef="g:coupling.g">-2.912 -2.827 5.739</vector3>
                        <vector3 dictRef="g:coupling.ten">-2.722 -2.642 5.365</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.283 0.7646 -0.579 -0.5173 0.3867 0.7635 0.8077 0.5156 0.2861</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0262 -0.0197 0.0459</vector3>
                        <vector3 dictRef="g:coupling.mhz">-1.009 -0.761 1.77</vector3>
                        <vector3 dictRef="g:coupling.g">-0.36 -0.271 0.632</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.337 -0.254 0.59</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0458 -0.3609 0.9315 0.1595 0.9178 0.3634 0.9861 -0.1653 -0.0155</matrix>
                        <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.043 -0.039 0.083</vector3>
                        <vector3 dictRef="g:coupling.g">-0.015 -0.014 0.03</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.014 -0.013 0.028</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0273 -0.1953 0.9804 -0.0371 0.9803 0.1942 0.9989 0.0311 0.034</matrix>
                        <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.062 -0.058 0.12</vector3>
                        <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.043</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.021 -0.019 0.04</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0515 0.2022 0.978 -0.1937 0.9587 -0.2085 0.9797 0.2002 0.0102</matrix>
                        <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.041 -0.036 0.077</vector3>
                        <vector3 dictRef="g:coupling.g">-0.015 -0.013 0.028</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.014 -0.012 0.026</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0185 0.5041 0.8635 -0.0423 0.8632 -0.503 0.9989 0.0272 -0.0373</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.017 -0.017 0.034</vector3>
                        <vector3 dictRef="g:coupling.g">-0.006 -0.006 0.012</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.006 -0.006 0.011</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1008 0.8902 -0.4443 0.2154 0.4165 0.8833 0.9713 -0.1847 -0.1498</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.018 -0.017 0.035</vector3>
                        <vector3 dictRef="g:coupling.g">-0.006 -0.006 0.012</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.006 -0.006 0.012</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0403 -0.6668 0.7441 0.1227 0.7424 0.6587 0.9916 -0.0648 -0.1117</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.015 -0.015 0.03</vector3>
                        <vector3 dictRef="g:coupling.g">-0.005 -0.005 0.011</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.005 -0.005 0.01</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0527 0.3044 0.9511 -0.1225 0.9432 -0.3087 0.9911 0.1328 0.0124</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.013 -0.013 0.027</vector3>
                        <vector3 dictRef="g:coupling.g">-0.005 -0.005 0.009</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.004 -0.004 0.009</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0148 0.9812 0.1924 -0.0207 -0.1927 0.981 0.9997 0.0106 0.0231</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0018 -0.0013 0.0031</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.238 -0.175 0.414</vector3>
                        <vector3 dictRef="g:coupling.g">-0.085 -0.063 0.148</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.079 -0.058 0.138</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0977 0.9477 0.3038 0.0984 -0.3129 0.9447 0.9903 -0.0624 -0.1238</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.01 -0.01 0.02</vector3>
                        <vector3 dictRef="g:coupling.g">-0.004 -0.004 0.007</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.003 -0.003 0.007</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1777 -0.2373 0.955 0.9831 7.0E-4 0.1831 -0.0441 0.9714 0.2332</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0157 -0.0063 0.0221</vector3>
                        <vector3 dictRef="g:coupling.mhz">-2.111 -0.851 2.962</vector3>
                        <vector3 dictRef="g:coupling.g">-0.753 -0.304 1.057</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.704 -0.284 0.988</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0813 -0.4829 0.8719 0.1966 0.8654 0.461 0.9771 -0.1339 -0.1653</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 1.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.009 -0.008 0.017</vector3>
                        <vector3 dictRef="g:coupling.g">-0.003 -0.003 0.006</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.003 -0.003 0.006</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0308 0.9814 0.1894 -0.5841 -0.1715 0.7934 0.8111 -0.0862 0.5785</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0865 0.0377 0.0488</vector3>
                        <vector3 dictRef="g:coupling.mhz">-11.604 5.059 6.544</vector3>
                        <vector3 dictRef="g:coupling.g">-4.141 1.805 2.335</vector3>
                        <vector3 dictRef="g:coupling.ten">-3.871 1.688 2.183</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6349 -0.2405 0.7342 0.7596 -0.0205 0.6501 -0.1412 0.9704 0.1957</matrix>
                        <vector3 dictRef="g:coupling.au">-0.1051 -0.0903 0.1954</vector3>
                        <vector3 dictRef="g:coupling.mhz">-14.099 -12.116 26.215</vector3>
                        <vector3 dictRef="g:coupling.g">-5.031 -4.323 9.354</vector3>
                        <vector3 dictRef="g:coupling.ten">-4.703 -4.041 8.744</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7694 0.1505 0.6208 -0.5762 -0.256 0.7762 -0.2758 0.9549 0.1103</matrix>
                        <vector3 dictRef="g:coupling.au">-0.3527 -0.3426 0.6953</vector3>
                        <vector3 dictRef="g:coupling.mhz">-47.331 -45.973 93.304</vector3>
                        <vector3 dictRef="g:coupling.g">-16.889 -16.404 33.293</vector3>
                        <vector3 dictRef="g:coupling.ten">-15.788 -15.335 31.123</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4483 0.0341 0.8932 -0.1193 0.9926 0.022 0.8859 0.1164 -0.4491</matrix>
                        <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.37 -0.258 0.628</vector3>
                        <vector3 dictRef="g:coupling.g">-0.132 -0.092 0.224</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.123 -0.086 0.209</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8991 0.0221 0.4371 -0.0417 0.9985 0.0352 -0.4357 -0.0499 0.8987</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0217 -0.0084 0.0301</vector3>
                        <vector3 dictRef="g:coupling.mhz">-11.576 -4.459 16.035</vector3>
                        <vector3 dictRef="g:coupling.g">-4.131 -1.591 5.722</vector3>
                        <vector3 dictRef="g:coupling.ten">-3.861 -1.487 5.349</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1732 -0.5058 0.8451 0.8557 -0.5021 -0.1252 0.4876 0.7015 0.5198</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0062 -0.0058 0.012</vector3>
                        <vector3 dictRef="g:coupling.mhz">-3.327 -3.085 6.412</vector3>
                        <vector3 dictRef="g:coupling.g">-1.187 -1.101 2.288</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.11 -1.029 2.139</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0929 0.8833 -0.4595 -0.3605 0.4004 0.8425 0.9281 0.2439 0.2812</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0112 -0.0089 0.0201</vector3>
                        <vector3 dictRef="g:coupling.mhz">-5.975 -4.752 10.727</vector3>
                        <vector3 dictRef="g:coupling.g">-2.132 -1.696 3.828</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.993 -1.585 3.578</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0471 0.6347 0.7714 0.2161 0.7475 -0.6282 0.9752 -0.1962 0.102</matrix>
                        <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.123 -0.121 0.244</vector3>
                        <vector3 dictRef="g:coupling.g">-0.044 -0.043 0.087</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.041 -0.04 0.081</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2109 0.1094 0.9714 0.0122 0.9939 -0.1093 0.9774 0.0112 0.2109</matrix>
                        <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.264 -0.255 0.519</vector3>
                        <vector3 dictRef="g:coupling.g">-0.094 -0.091 0.185</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.088 -0.085 0.173</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1621 0.7819 -0.602 0.2236 0.5651 0.7942 0.9611 -0.2633 -0.0832</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.065 -0.063 0.127</vector3>
                        <vector3 dictRef="g:coupling.g">-0.023 -0.022 0.045</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.022 -0.021 0.042</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1019 0.9197 -0.3791 0.2916 0.3367 0.8953 0.9511 -0.2018 -0.2338</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.062 -0.06 0.122</vector3>
                        <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.044</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.041</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0458 0.8465 0.5305 0.0879 -0.5324 0.8419 0.9951 0.0081 -0.0988</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 1.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.036 -0.036 0.072</vector3>
                        <vector3 dictRef="g:coupling.g">-0.013 -0.013 0.026</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.012 -0.012 0.024</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1504 0.9487 -0.2781 0.2374 0.2384 0.9417 0.9597 -0.2076 -0.1893</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 1.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.036 -0.036 0.072</vector3>
                        <vector3 dictRef="g:coupling.g">-0.013 -0.013 0.026</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.012 -0.012 0.024</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0733 0.9651 -0.2513 0.1944 0.2333 0.9528 0.9782 -0.1187 -0.1705</matrix>
                        <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 1.0E-4</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.027 -0.027 0.054</vector3>
                        <vector3 dictRef="g:coupling.g">-0.01 -0.01 0.019</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.009 -0.009 0.018</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-3.1118 -0.0010 0.0015 0.0021 4.5014 11.0764 14.9768 20.6382 25.6175</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
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               </property>
               <property>
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